Wall clock time and date at job start Fri Jan 17 2020 01:08:41 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 O 2 2 C 1.21922 * 1 3 3 O 1.21923 * 120.00431 * 2 1 4 4 C 1.50700 * 120.00033 * 180.02562 * 2 1 3 5 5 C 1.56358 * 121.50723 * 284.25408 * 4 2 1 6 6 C 1.55691 * 80.99659 * 164.29356 * 5 4 2 7 7 C 1.52999 * 118.96051 * 197.97698 * 6 5 4 8 8 N 1.46901 * 109.46724 * 281.72083 * 7 6 5 9 9 H 1.00909 * 109.46992 * 299.99600 * 8 7 6 10 10 H 1.00895 * 109.47861 * 59.99234 * 8 7 6 11 11 C 1.46904 * 109.47295 * 180.02562 * 8 7 6 12 12 C 1.50694 * 109.47433 * 179.97438 * 11 8 7 13 13 C 1.38371 * 119.87632 * 269.72328 * 12 11 8 14 14 C 1.37983 * 120.11634 * 179.76395 * 13 12 11 15 15 C 1.39384 * 119.87766 * 0.52819 * 14 13 12 16 Xx 1.57008 * 120.11892 * 179.69788 * 15 14 13 17 16 O 1.41996 * 119.99683 * 180.02562 * 16 15 14 18 17 O 1.41999 * 120.00148 * 0.02951 * 16 15 14 19 18 C 1.39385 * 119.75890 * 359.72803 * 15 14 13 20 19 C 1.37966 * 119.87864 * 359.97438 * 19 15 14 21 20 C 1.54943 * 81.30398 * 317.23036 * 6 5 4 22 21 O 1.46507 * 108.93908 * 59.14015 * 6 5 4 23 22 C 1.43428 * 101.75803 * 318.64276 * 22 6 5 24 23 C 1.51748 * 117.78743 * 232.30416 * 23 22 6 25 24 C 1.54157 * 86.42501 * 263.02111 * 24 23 22 26 25 C 1.51761 * 117.74852 * 127.23740 * 23 22 6 27 26 H 1.08997 * 114.60584 * 277.32531 * 5 4 2 28 27 H 1.09000 * 114.60344 * 51.26737 * 5 4 2 29 28 H 1.09000 * 109.46691 * 41.71104 * 7 6 5 30 29 H 1.08995 * 109.47561 * 161.71737 * 7 6 5 31 30 H 1.09007 * 109.46416 * 299.99584 * 11 8 7 32 31 H 1.09000 * 109.46854 * 59.99508 * 11 8 7 33 32 H 1.07990 * 119.94053 * 0.02562 * 13 12 11 34 33 H 1.08003 * 120.05803 * 180.23485 * 14 13 12 35 34 H 0.96706 * 113.99880 * 180.02562 * 17 16 15 36 35 H 0.96697 * 114.00286 * 179.97438 * 18 16 15 37 36 H 1.08006 * 120.05769 * 179.97438 * 19 15 14 38 37 H 1.08006 * 119.94490 * 180.02562 * 20 19 15 39 38 H 1.09006 * 114.53006 * 289.82163 * 21 6 5 40 39 H 1.08997 * 114.57450 * 156.12523 * 21 6 5 41 40 H 1.09007 * 113.71760 * 148.63747 * 24 23 22 42 41 H 1.09005 * 113.72331 * 17.40529 * 24 23 22 43 42 H 1.09000 * 113.54913 * 90.73199 * 25 24 23 44 43 H 1.08998 * 113.55049 * 221.42831 * 25 24 23 45 44 H 1.09003 * 113.72134 * 342.63577 * 26 23 22 46 45 H 1.09000 * 113.81542 * 211.39993 * 26 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.0970 -2.1774 1.2911 6 6 2.5243 -3.2406 0.2369 7 6 2.4914 -4.7209 0.6224 8 7 3.6713 -5.0410 1.4369 9 1 4.5082 -4.8500 0.9063 10 1 3.6667 -4.4756 2.2726 11 6 3.6402 -6.4624 1.8066 12 6 4.8509 -6.7909 2.6416 13 6 6.0154 -7.2189 2.0288 14 6 7.1284 -7.5164 2.7882 15 6 7.0747 -7.3956 4.1758 16 8 8.2778 -7.6161 6.4593 17 8 9.5336 -8.1737 4.4194 18 6 5.8974 -6.9692 4.7881 19 6 4.7924 -6.6685 4.0187 20 6 1.3288 -2.6193 -0.5283 21 8 3.7010 -2.7490 -0.4843 22 6 3.3679 -1.3678 -0.6800 23 6 3.4520 -0.8127 -2.0898 24 6 4.8504 -0.2949 -1.6990 25 6 4.3776 -0.3271 -0.2321 26 1 2.8902 -1.8693 1.9722 27 1 1.1508 -2.3874 1.7897 28 1 1.5875 -4.9270 1.1956 29 1 2.4965 -5.3317 -0.2803 30 1 2.7362 -6.6690 2.3796 31 1 3.6456 -7.0728 0.9036 32 1 6.0545 -7.3162 0.9540 33 1 8.0379 -7.8467 2.3087 34 1 9.1019 -7.8492 6.9085 35 1 10.2544 -8.3610 5.0361 36 1 5.8503 -6.8743 5.8630 37 1 3.8797 -6.3376 4.4920 38 1 0.3515 -2.8470 -0.1027 39 1 1.3708 -2.7410 -1.6106 40 1 2.7317 -0.0201 -2.2927 41 1 3.4691 -1.5807 -2.8632 42 1 5.6522 -1.0014 -1.9138 43 1 5.0614 0.7093 -2.0667 44 1 5.1255 -0.7117 0.4613 45 1 3.9273 0.6069 0.1040 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300018569255.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:08:41 Heat of formation + Delta-G solvation = 105.268626 kcal Electronic energy + Delta-G solvation = -29299.361259 eV Core-core repulsion = 25022.936647 eV Total energy + Delta-G solvation = -4276.424612 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 320.173 amu Computer time = 1.27 seconds Orbital eigenvalues (eV) -43.42429 -41.67840 -39.90647 -39.04719 -38.08297 -34.86800 -34.58912 -33.48102 -33.14115 -32.89990 -32.59208 -29.87716 -27.37838 -26.94277 -26.04416 -25.62042 -24.40222 -23.87593 -22.91839 -21.69873 -20.86652 -19.86549 -19.37090 -18.36506 -17.39449 -17.06278 -16.88620 -16.80364 -16.35786 -16.19392 -15.94409 -15.77954 -15.68352 -15.64907 -15.39621 -15.30311 -15.14923 -14.98257 -14.57355 -14.13692 -13.79096 -13.66006 -13.51999 -13.39465 -13.29212 -12.93838 -12.80478 -12.57987 -12.51822 -11.79520 -11.78206 -11.39268 -11.29177 -11.06194 -10.92555 -10.85769 -10.74157 -10.59903 -10.30359 -10.28484 -10.24680 -9.51312 -6.68620 -2.83546 -0.91424 -0.37652 1.04701 1.90522 2.08173 2.67979 2.73298 2.75010 2.80814 3.10208 3.12008 3.22079 3.32881 3.33851 3.55229 3.58588 3.61495 3.69251 3.83515 3.88480 3.99238 4.07434 4.21849 4.24422 4.26294 4.38961 4.46199 4.51485 4.58673 4.63191 4.64852 4.71124 4.72494 4.75637 4.78625 4.81375 4.84430 4.89040 4.92336 5.00225 5.03184 5.04279 5.10549 5.20231 5.28945 5.78426 6.27043 6.44991 8.12300 8.38844 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.745 6.745 2 C 0.496 3.504 3 O -0.730 6.730 4 C -0.223 4.223 5 C -0.126 4.126 6 C 0.069 3.931 7 C 0.072 3.928 8 N -0.507 5.507 9 H 0.443 0.557 10 H 0.442 0.558 11 C 0.057 3.943 12 C -0.109 4.109 13 C -0.015 4.015 14 C -0.124 4.124 15 C 0.326 3.674 16 O -0.752 6.752 17 O -0.751 6.751 18 C -0.125 4.125 19 C -0.016 4.016 20 C -0.136 4.136 21 O -0.312 6.312 22 C 0.133 3.867 23 C -0.145 4.145 24 C -0.128 4.128 25 C -0.142 4.142 26 H 0.088 0.912 27 H 0.122 0.878 28 H 0.192 0.808 29 H 0.182 0.818 30 H 0.191 0.809 31 H 0.189 0.811 32 H 0.228 0.772 33 H 0.166 0.834 34 H 0.333 0.667 35 H 0.333 0.667 36 H 0.165 0.835 37 H 0.229 0.771 38 H 0.107 0.893 39 H 0.062 0.938 40 H 0.041 0.959 41 H 0.092 0.908 42 H 0.114 0.886 43 H 0.050 0.950 44 H 0.097 0.903 45 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.168 -28.463 1.244 28.572 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 O -0.664 6.664 2 C 0.335 3.665 3 O -0.647 6.647 4 C -0.225 4.225 5 C -0.164 4.164 6 C 0.029 3.971 7 C -0.050 4.050 8 N 0.000 5.000 9 H 0.278 0.722 10 H 0.276 0.724 11 C -0.064 4.064 12 C -0.109 4.109 13 C -0.032 4.032 14 C -0.141 4.141 15 C 0.320 3.680 16 O -0.584 6.584 17 O -0.583 6.583 18 C -0.142 4.142 19 C -0.033 4.033 20 C -0.174 4.174 21 O -0.231 6.231 22 C 0.093 3.907 23 C -0.182 4.182 24 C -0.165 4.165 25 C -0.180 4.180 26 H 0.107 0.893 27 H 0.140 0.860 28 H 0.210 0.790 29 H 0.199 0.801 30 H 0.208 0.792 31 H 0.207 0.793 32 H 0.244 0.756 33 H 0.183 0.817 34 H 0.168 0.832 35 H 0.168 0.832 36 H 0.182 0.818 37 H 0.245 0.755 38 H 0.125 0.875 39 H 0.080 0.920 40 H 0.059 0.941 41 H 0.110 0.890 42 H 0.132 0.868 43 H 0.069 0.931 44 H 0.115 0.885 45 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 0.696 -28.114 0.215 28.124 hybrid contribution 2.622 1.072 1.718 3.313 sum 3.318 -27.042 1.933 27.313 Atomic orbital electron populations 1.90616 1.20454 1.91552 1.63751 1.18398 0.85471 0.87782 0.74828 1.90588 1.74075 1.37412 1.62656 1.25179 0.97556 0.96904 1.02859 1.24510 1.03752 0.94270 0.93838 1.24349 0.85435 0.94408 0.92895 1.23353 0.90868 0.88535 1.02277 1.44081 1.18724 1.16756 1.20441 0.72228 0.72441 1.22870 0.98439 0.78846 1.06210 1.20452 0.95930 1.00895 0.93643 1.21992 0.85743 0.92986 1.02484 1.22173 1.03826 1.01329 0.86805 1.29202 0.56034 1.05530 0.77197 1.93354 1.32655 1.92997 1.39367 1.93352 1.38135 1.93658 1.33170 1.22171 0.86747 0.99278 1.05999 1.22001 0.95073 0.94081 0.92113 1.24300 0.99304 0.93292 1.00511 1.89211 1.38092 1.20673 1.75133 1.21700 0.91431 0.82584 0.94985 1.22784 0.98178 1.00118 0.97163 1.22945 0.96253 1.01445 0.95840 1.22971 0.98062 0.99181 0.97767 0.89344 0.86026 0.79029 0.80074 0.79150 0.79333 0.75568 0.81708 0.83203 0.83194 0.81759 0.75503 0.87487 0.91956 0.94062 0.88956 0.86765 0.93131 0.88501 0.91351 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 O -0.74 -34.56 17.82 19.05 0.34 -34.23 16 2 C 0.50 18.57 7.33 71.24 0.52 19.09 16 3 O -0.73 -33.72 15.46 19.05 0.29 -33.43 16 4 C -0.22 -2.76 1.61 -54.89 -0.09 -2.85 16 5 C -0.13 1.02 7.61 27.56 0.21 1.23 16 6 C 0.07 -1.47 2.17 -14.01 -0.03 -1.50 16 7 C 0.07 -3.32 5.69 86.30 0.49 -2.83 16 8 N -0.51 28.14 1.74 -517.93 -0.90 27.24 16 9 H 0.44 -24.71 8.46 -89.69 -0.76 -25.46 16 10 H 0.44 -25.09 8.67 -89.70 -0.78 -25.87 16 11 C 0.06 -3.34 5.50 85.55 0.47 -2.87 16 12 C -0.11 5.15 5.36 -19.80 -0.11 5.04 16 13 C -0.01 0.60 9.68 22.24 0.22 0.82 16 14 C -0.12 2.89 9.75 22.49 0.22 3.11 16 15 C 0.33 -4.19 9.80 22.82 0.22 -3.97 16 16 O -0.75 -10.95 17.25 -127.47 -2.20 -13.15 16 17 O -0.75 -10.82 17.25 -127.47 -2.20 -13.02 16 18 C -0.12 2.89 9.75 22.48 0.22 3.11 16 19 C -0.02 0.63 9.68 22.24 0.22 0.84 16 20 C -0.14 0.27 7.11 27.01 0.19 0.46 16 21 O -0.31 4.01 11.54 -148.98 -1.72 2.29 16 22 C 0.13 0.74 0.80 -10.91 -0.01 0.74 16 23 C -0.14 -1.69 7.58 30.57 0.23 -1.46 16 24 C -0.13 -0.96 8.09 31.29 0.25 -0.70 16 25 C -0.14 -1.40 7.53 30.58 0.23 -1.16 16 26 H 0.09 -0.95 8.14 -2.39 -0.02 -0.97 16 27 H 0.12 -1.18 7.78 -2.39 -0.02 -1.20 16 28 H 0.19 -10.03 8.14 -2.39 -0.02 -10.05 16 29 H 0.18 -9.30 8.14 -2.39 -0.02 -9.32 16 30 H 0.19 -12.26 8.08 -2.38 -0.02 -12.28 16 31 H 0.19 -12.08 8.08 -2.39 -0.02 -12.10 16 32 H 0.23 -11.22 8.06 -2.92 -0.02 -11.25 16 33 H 0.17 -2.96 7.77 -2.91 -0.02 -2.99 16 34 H 0.33 4.23 8.90 -74.05 -0.66 3.57 16 35 H 0.33 4.18 8.90 -74.06 -0.66 3.52 16 36 H 0.17 -2.91 7.77 -2.91 -0.02 -2.93 16 37 H 0.23 -11.27 8.06 -2.91 -0.02 -11.30 16 38 H 0.11 -0.25 7.78 -2.38 -0.02 -0.27 16 39 H 0.06 0.07 8.06 -2.39 -0.02 0.05 16 40 H 0.04 0.99 7.58 -2.38 -0.02 0.97 16 41 H 0.09 0.50 8.14 -2.38 -0.02 0.48 16 42 H 0.11 -0.06 8.14 -2.39 -0.02 -0.08 16 43 H 0.05 0.58 8.14 -2.39 -0.02 0.56 16 44 H 0.10 0.12 8.14 -2.39 -0.02 0.10 16 45 H 0.07 1.58 5.97 -2.39 -0.01 1.57 16 Total: 0.00 -156.31 373.03 -6.14 -162.44 By element: Atomic # 1 Polarization: -112.04 SS G_CDS: -3.21 Total: -115.25 kcal Atomic # 6 Polarization: 13.64 SS G_CDS: 3.46 Total: 17.10 kcal Atomic # 7 Polarization: 28.14 SS G_CDS: -0.90 Total: 27.24 kcal Atomic # 8 Polarization: -86.04 SS G_CDS: -5.48 Total: -91.53 kcal Total: -156.31 -6.14 -162.44 kcal The number of atoms in the molecule is 45 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. REAL300018569255.mol2 46 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 267.712 kcal (2) G-P(sol) polarization free energy of solvation -156.307 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 111.406 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.137 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -162.444 kcal (6) G-S(sol) free energy of system = (1) + (5) 105.269 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.27 seconds