Wall clock time and date at job start Mon Jan 13 2020 20:51:35 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.53002 * 1 3 3 C 1.52997 * 110.43584 * 2 1 4 4 O 1.44313 * 110.39328 * 122.36404 * 2 1 3 5 Xx 1.43478 * 104.66083 * 142.48253 * 4 2 1 6 5 C 1.56996 * 127.55558 * 140.38800 * 5 4 2 7 6 C 1.52997 * 109.47250 * 180.02562 * 6 5 4 8 7 C 1.55157 * 111.00433 * 287.19811 * 7 6 5 9 8 C 1.54329 * 102.94187 * 206.42167 * 8 7 6 10 9 N 1.47014 * 107.27169 * 22.19311 * 9 8 7 11 10 C 1.34774 * 125.64864 * 181.02311 * 10 9 8 12 11 O 1.21284 * 120.00031 * 180.02562 * 11 10 9 13 12 C 1.50692 * 120.00112 * 0.04062 * 11 10 9 14 13 C 1.50703 * 109.50936 * 84.99972 * 13 11 10 15 14 O 1.21924 * 119.99953 * 60.00359 * 14 13 11 16 15 O 1.21927 * 120.00234 * 240.00066 * 14 13 11 17 16 C 1.53073 * 109.51286 * 205.09182 * 13 11 10 18 17 N 1.46938 * 109.37486 * 62.28571 * 17 13 11 19 18 H 1.00902 * 109.47568 * 180.02562 * 18 17 13 20 19 H 1.00890 * 109.48185 * 300.03937 * 18 17 13 21 20 C 1.46936 * 109.42520 * 60.02827 * 18 17 13 22 21 C 1.53074 * 109.37775 * 299.97414 * 21 18 17 23 22 O 1.43036 * 109.50918 * 324.90968 * 13 11 10 24 23 C 1.47422 * 108.70379 * 1.06063 * 10 9 8 25 24 O 1.43471 * 104.88896 * 320.65339 * 5 4 2 26 25 C 1.43966 * 104.84907 * 39.29318 * 25 5 4 27 26 C 1.52998 * 110.53070 * 217.70653 * 26 25 5 28 27 C 1.52997 * 110.31375 * 95.38822 * 26 25 5 29 28 H 1.09001 * 109.46873 * 299.08615 * 1 2 3 30 29 H 1.08997 * 109.47410 * 59.09227 * 1 2 3 31 30 H 1.09005 * 109.46949 * 179.08954 * 1 2 3 32 31 H 1.09012 * 109.47011 * 180.90449 * 3 2 1 33 32 H 1.08998 * 109.47939 * 300.91081 * 3 2 1 34 33 H 1.09002 * 109.47017 * 60.91697 * 3 2 1 35 34 H 1.09002 * 109.47250 * 300.00330 * 6 5 4 36 35 H 1.09001 * 109.47152 * 60.00394 * 6 5 4 37 36 H 1.09003 * 110.88878 * 51.11934 * 7 6 5 38 37 H 1.09000 * 110.71958 * 324.78627 * 8 7 6 39 38 H 1.09007 * 110.72179 * 88.05881 * 8 7 6 40 39 H 1.09003 * 109.88103 * 262.77286 * 9 8 7 41 40 H 1.09000 * 110.00690 * 141.68411 * 9 8 7 42 41 H 1.08999 * 109.48956 * 182.25980 * 17 13 11 43 42 H 1.09004 * 109.48711 * 302.30255 * 17 13 11 44 43 H 1.09002 * 109.49173 * 59.94727 * 21 18 17 45 44 H 1.09005 * 109.48780 * 179.97438 * 21 18 17 46 45 H 1.09003 * 109.50421 * 177.57482 * 22 21 18 47 46 H 1.08999 * 109.50694 * 297.66697 * 22 21 18 48 47 H 1.09003 * 110.36595 * 217.03747 * 24 10 9 49 48 H 1.08999 * 110.46498 * 94.75554 * 24 10 9 50 49 H 1.08996 * 109.47307 * 175.40628 * 27 26 25 51 50 H 1.08996 * 109.47021 * 295.40511 * 27 26 25 52 51 H 1.09003 * 109.47080 * 55.40222 * 27 26 25 53 52 H 1.08998 * 109.47145 * 304.72726 * 28 26 25 54 53 H 1.09003 * 109.46952 * 64.72223 * 28 26 25 55 54 H 1.08994 * 109.47061 * 184.72173 * 28 26 25 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0642 1.4337 0.0000 4 8 2.0329 -0.7241 1.1426 5 6 4.5599 -1.6304 1.3922 6 6 5.5071 -2.4238 0.4899 7 6 5.0723 -3.9103 0.3975 8 6 6.3966 -4.6391 0.0862 9 7 7.4911 -3.7669 0.5367 10 6 8.8069 -4.0359 0.4241 11 8 9.6257 -3.2400 0.8328 12 6 9.2608 -5.3255 -0.2099 13 6 9.3148 -5.1587 -1.7067 14 8 10.0443 -4.3157 -2.2003 15 8 8.6289 -5.8668 -2.4242 16 6 10.6518 -5.6910 0.3141 17 7 10.5841 -5.9087 1.7657 18 1 11.5005 -6.1493 2.1129 19 1 10.2639 -5.0655 2.2179 20 6 9.6480 -7.0043 2.0525 21 6 8.2588 -6.6364 1.5252 22 8 8.3417 -6.3701 0.1215 23 6 6.9109 -2.5498 1.1327 24 8 2.8275 -1.8602 -0.6609 25 6 2.0674 -0.7736 -1.2213 26 6 0.9089 -1.3085 -2.0655 27 6 2.9708 0.1261 -2.0669 28 1 -0.3633 0.4996 0.8981 29 1 -0.3634 0.5278 -0.8817 30 1 -0.3633 -1.0276 -0.0163 31 1 3.1541 1.4153 -0.0162 32 1 1.6965 1.9586 -0.8816 33 1 1.7230 1.9485 0.8981 34 1 5.0044 -0.6624 1.6232 35 1 4.3907 -2.1825 2.3167 36 1 5.5699 -1.9723 -0.5003 37 1 4.6586 -4.2508 1.3467 38 1 4.3546 -4.0528 -0.4105 39 1 6.4799 -4.8146 -0.9863 40 1 6.4347 -5.5881 0.6211 41 1 10.9966 -6.6022 -0.1745 42 1 11.3461 -4.8784 0.1001 43 1 9.9931 -7.9151 1.5632 44 1 9.5973 -7.1669 3.1291 45 1 7.5725 -7.4654 1.6983 46 1 7.8959 -5.7490 2.0437 47 1 7.5199 -1.6798 0.8871 48 1 6.8247 -2.6587 2.2138 49 1 0.2981 -0.4756 -2.4136 50 1 1.3050 -1.8520 -2.9232 51 1 0.2982 -1.9792 -1.4610 52 1 3.8125 0.4658 -1.4635 53 1 3.3418 -0.4349 -2.9247 54 1 2.4018 0.9881 -2.4150 There are 71 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 71 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008423003.mol2 55 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:51:35 Heat of formation + Delta-G solvation = -38.419319 kcal Electronic energy + Delta-G solvation = -37742.019649 eV Core-core repulsion = 32837.784102 eV Total energy + Delta-G solvation = -4904.235547 eV No. of doubly occupied orbitals = 71 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.230 amu Computer time = 3.94 seconds Orbital eigenvalues (eV) -43.28843 -40.84980 -39.73342 -39.13552 -38.99450 -37.82711 -35.25103 -34.24032 -33.75464 -33.05875 -31.57987 -30.95800 -29.98547 -29.54701 -29.41439 -27.82888 -26.49479 -26.29081 -24.51276 -23.84236 -23.00184 -21.95285 -21.72314 -20.79579 -19.19423 -19.00489 -18.65209 -18.57252 -17.86005 -17.57772 -17.30649 -16.90997 -16.62586 -16.52925 -16.25597 -15.99624 -15.60586 -15.35628 -15.35205 -15.08868 -14.93947 -14.86057 -14.67115 -14.24448 -14.07683 -13.92315 -13.85132 -13.83273 -13.60195 -13.47994 -13.26474 -13.22081 -13.03618 -12.94397 -12.77287 -12.40980 -12.32770 -12.30135 -12.20095 -12.00618 -11.92016 -11.83447 -11.77260 -10.88227 -10.66438 -10.53724 -10.13077 -9.92672 -9.84197 -9.53969 -9.13895 -5.52281 -1.99892 0.81492 0.86149 1.46491 2.25122 2.30779 2.62049 2.67747 2.72025 3.04141 3.05241 3.14988 3.17358 3.35542 3.50437 3.65989 3.75954 3.81488 3.84073 3.97021 3.99494 4.01865 4.03933 4.08276 4.08686 4.17851 4.24606 4.29344 4.33335 4.35435 4.38229 4.55304 4.58178 4.58323 4.61190 4.62517 4.63727 4.64483 4.73609 4.77742 4.78309 4.80547 4.99988 5.01085 5.03698 5.08322 5.10037 5.15296 5.39441 5.58490 5.63087 5.92349 6.09376 6.53416 6.64536 7.71344 7.96188 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C 0.145 3.855 3 C -0.146 4.146 4 O -0.642 6.642 5 C 0.391 3.609 6 C -0.168 4.168 7 C -0.117 4.117 8 C 0.101 3.899 9 N -0.603 5.603 10 C 0.520 3.480 11 O -0.540 6.540 12 C 0.034 3.966 13 C 0.495 3.505 14 O -0.709 6.709 15 O -0.693 6.693 16 C 0.011 3.989 17 N -0.477 5.477 18 H 0.462 0.538 19 H 0.433 0.567 20 C -0.030 4.030 21 C -0.010 4.010 22 O -0.348 6.348 23 C 0.134 3.866 24 O -0.617 6.617 25 C 0.142 3.858 26 C -0.148 4.148 27 C -0.147 4.147 28 H 0.058 0.942 29 H 0.070 0.930 30 H 0.044 0.956 31 H 0.064 0.936 32 H 0.068 0.932 33 H 0.060 0.940 34 H 0.189 0.811 35 H 0.199 0.801 36 H 0.101 0.899 37 H 0.129 0.871 38 H 0.067 0.933 39 H 0.026 0.974 40 H 0.115 0.885 41 H 0.154 0.846 42 H 0.143 0.857 43 H 0.149 0.851 44 H 0.197 0.803 45 H 0.157 0.843 46 H 0.086 0.914 47 H 0.099 0.901 48 H 0.150 0.850 49 H 0.072 0.928 50 H 0.050 0.950 51 H 0.046 0.954 52 H 0.063 0.937 53 H 0.047 0.953 54 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.624 -5.979 25.432 28.203 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.206 4.206 2 C 0.088 3.912 3 C -0.203 4.203 4 O -0.583 6.583 5 C 0.353 3.647 6 C -0.186 4.186 7 C -0.154 4.154 8 C -0.021 4.021 9 N -0.336 5.336 10 C 0.308 3.692 11 O -0.419 6.419 12 C -0.013 4.013 13 C 0.329 3.671 14 O -0.626 6.626 15 O -0.607 6.607 16 C -0.114 4.114 17 N 0.026 4.974 18 H 0.301 0.699 19 H 0.266 0.734 20 C -0.152 4.152 21 C -0.086 4.086 22 O -0.266 6.266 23 C 0.013 3.987 24 O -0.557 6.557 25 C 0.085 3.915 26 C -0.205 4.205 27 C -0.204 4.204 28 H 0.076 0.924 29 H 0.089 0.911 30 H 0.063 0.937 31 H 0.083 0.917 32 H 0.086 0.914 33 H 0.079 0.921 34 H 0.207 0.793 35 H 0.216 0.784 36 H 0.119 0.881 37 H 0.147 0.853 38 H 0.086 0.914 39 H 0.045 0.955 40 H 0.132 0.868 41 H 0.172 0.828 42 H 0.161 0.839 43 H 0.167 0.833 44 H 0.214 0.786 45 H 0.174 0.826 46 H 0.104 0.896 47 H 0.117 0.883 48 H 0.167 0.833 49 H 0.091 0.909 50 H 0.069 0.931 51 H 0.065 0.935 52 H 0.082 0.918 53 H 0.066 0.934 54 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 11.207 -6.237 25.254 28.324 hybrid contribution -0.851 0.514 -1.467 1.772 sum 10.356 -5.722 23.788 26.568 Atomic orbital electron populations 1.22428 0.95228 1.01305 1.01636 1.23011 0.91374 0.89306 0.87489 1.22466 1.01817 0.94062 1.01923 1.94831 1.76627 1.59873 1.26984 1.32511 0.43599 1.06704 0.81936 1.23495 0.93370 0.98422 1.03348 1.22847 0.95409 0.91480 1.05713 1.22373 0.84934 0.95169 0.99649 1.48388 1.04992 1.21027 1.59144 1.20519 0.81549 0.88821 0.78349 1.90724 1.51780 1.49213 1.50202 1.23112 0.90635 0.86131 1.01411 1.18137 0.80853 0.81640 0.86444 1.90831 1.50630 1.44471 1.76648 1.90786 1.52290 1.54162 1.63456 1.23537 0.97390 1.10082 0.80410 1.43656 1.21423 1.19275 1.13064 0.69918 0.73371 1.24563 0.89503 0.90856 1.10278 1.23898 0.98125 1.05506 0.81057 1.88668 1.60853 1.52137 1.24977 1.22336 0.87041 0.89013 1.00314 1.94791 1.69592 1.42277 1.49086 1.22990 0.91883 0.90731 0.85892 1.22435 0.98593 1.01021 0.98481 1.22488 0.99756 0.99633 0.98526 0.92354 0.91111 0.93677 0.91708 0.91354 0.92070 0.79346 0.78399 0.88068 0.85260 0.91448 0.95538 0.86753 0.82822 0.83895 0.83282 0.78560 0.82592 0.89552 0.88286 0.83292 0.90873 0.93115 0.93451 0.91790 0.93392 0.90924 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.15 -1.83 7.79 71.98 0.56 -1.27 16 2 C 0.14 1.98 1.57 -10.38 -0.02 1.96 16 3 C -0.15 -1.05 7.79 71.98 0.56 -0.49 16 4 O -0.64 -10.98 14.24 -125.78 -1.79 -12.78 16 5 C 0.39 -5.83 9.89 71.98 0.71 -5.11 16 6 C -0.17 1.63 2.94 -9.40 -0.03 1.60 16 7 C -0.12 0.70 6.41 31.78 0.20 0.90 16 8 C 0.10 -0.16 5.38 86.73 0.47 0.30 16 9 N -0.60 2.74 2.88 -811.81 -2.34 0.41 16 10 C 0.52 -0.32 4.84 87.65 0.42 0.10 16 11 O -0.54 -0.02 15.47 -3.04 -0.05 -0.06 16 12 C 0.03 0.07 0.72 -12.26 -0.01 0.06 16 13 C 0.50 13.18 6.79 71.24 0.48 13.66 16 14 O -0.71 -25.50 17.74 19.04 0.34 -25.16 16 15 O -0.69 -25.93 17.40 25.14 0.44 -25.49 16 16 C 0.01 -0.16 4.82 86.32 0.42 0.26 16 17 N -0.48 16.28 2.16 -513.43 -1.11 15.17 16 18 H 0.46 -20.68 8.80 -89.69 -0.79 -21.47 16 19 H 0.43 -14.95 7.03 -89.70 -0.63 -15.58 16 20 C -0.03 1.06 6.48 86.32 0.56 1.61 16 21 C -0.01 0.22 5.19 72.01 0.37 0.60 16 22 O -0.35 1.18 7.56 -130.04 -0.98 0.19 16 23 C 0.13 -1.87 6.38 86.86 0.55 -1.32 16 24 O -0.62 -11.00 13.49 -125.78 -1.70 -12.69 16 25 C 0.14 2.10 1.56 -10.38 -0.02 2.09 16 26 C -0.15 -2.09 7.78 71.98 0.56 -1.53 16 27 C -0.15 -1.47 7.77 71.98 0.56 -0.91 16 28 H 0.06 0.68 8.14 -2.39 -0.02 0.66 16 29 H 0.07 0.57 7.00 -2.39 -0.02 0.55 16 30 H 0.04 0.69 6.61 -2.38 -0.02 0.68 16 31 H 0.06 0.32 6.61 -2.38 -0.02 0.31 16 32 H 0.07 0.31 7.00 -2.39 -0.02 0.30 16 33 H 0.06 0.42 8.14 -2.39 -0.02 0.40 16 34 H 0.19 -4.56 8.14 -2.39 -0.02 -4.57 16 35 H 0.20 -5.14 7.97 -2.39 -0.02 -5.15 16 36 H 0.10 -0.09 8.14 -2.39 -0.02 -0.11 16 37 H 0.13 -1.90 7.92 -2.39 -0.02 -1.92 16 38 H 0.07 0.30 7.99 -2.38 -0.02 0.28 16 39 H 0.03 0.34 8.14 -2.39 -0.02 0.32 16 40 H 0.11 -0.86 5.07 -2.39 -0.01 -0.87 16 41 H 0.15 -2.41 8.14 -2.39 -0.02 -2.43 16 42 H 0.14 -1.53 7.78 -2.38 -0.02 -1.55 16 43 H 0.15 -5.23 8.14 -2.39 -0.02 -5.25 16 44 H 0.20 -8.87 8.14 -2.38 -0.02 -8.89 16 45 H 0.16 -3.92 8.14 -2.39 -0.02 -3.94 16 46 H 0.09 -2.20 6.35 -2.39 -0.02 -2.21 16 47 H 0.10 -1.15 8.04 -2.39 -0.02 -1.17 16 48 H 0.15 -3.89 8.03 -2.39 -0.02 -3.91 16 49 H 0.07 0.69 6.90 -2.39 -0.02 0.67 16 50 H 0.05 0.76 8.14 -2.39 -0.02 0.74 16 51 H 0.05 0.79 6.72 -2.39 -0.02 0.77 16 52 H 0.06 0.49 6.72 -2.39 -0.02 0.47 16 53 H 0.05 0.59 8.14 -2.39 -0.02 0.57 16 54 H 0.07 0.47 6.90 -2.39 -0.02 0.45 16 Total: 0.00 -117.02 404.03 -2.73 -119.75 By element: Atomic # 1 Polarization: -69.94 SS G_CDS: -1.90 Total: -71.84 kcal Atomic # 6 Polarization: 6.15 SS G_CDS: 6.36 Total: 12.51 kcal Atomic # 7 Polarization: 19.02 SS G_CDS: -3.44 Total: 15.58 kcal Atomic # 8 Polarization: -72.25 SS G_CDS: -3.74 Total: -75.99 kcal Total: -117.02 -2.73 -119.75 kcal The number of atoms in the molecule is 54 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300008423003.mol2 55 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 81.331 kcal (2) G-P(sol) polarization free energy of solvation -117.023 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -35.692 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.727 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.750 kcal (6) G-S(sol) free energy of system = (1) + (5) -38.419 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.95 seconds