Wall clock time and date at job start Mon Jan 13 2020 19:03:29 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= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.53006 * 1 3 3 C 1.53004 * 110.43971 * 2 1 4 4 O 1.44313 * 110.39087 * 122.35927 * 2 1 3 5 Xx 1.43475 * 104.65841 * 95.12931 * 4 2 1 6 5 C 1.56993 * 127.55357 * 219.56485 * 5 4 2 7 6 C 1.52116 * 115.38119 * 248.08452 * 6 5 4 8 7 C 1.51974 * 115.35690 * 180.02562 * 6 5 4 9 8 C 1.52608 * 120.26967 * 210.05292 * 8 6 5 10 9 N 1.45545 * 110.78662 * 13.28738 * 9 8 6 11 10 C 1.34772 * 118.82599 * 140.49492 * 10 9 8 12 11 O 1.21276 * 120.00482 * 0.02562 * 11 10 9 13 12 C 1.50706 * 119.99717 * 179.97438 * 11 10 9 14 13 C 1.52995 * 109.47005 * 180.02562 * 13 11 10 15 14 C 1.50705 * 109.47197 * 180.02562 * 14 13 11 16 15 N 1.32102 * 126.53287 * 269.69301 * 15 14 13 17 16 N 1.28944 * 107.64425 * 179.86963 * 16 15 14 18 17 N 1.28790 * 108.88813 * 0.39007 * 17 16 15 19 18 N 1.28943 * 108.89604 * 359.75550 * 18 17 16 20 19 C 1.45311 * 122.34078 * 320.46958 * 10 9 8 21 20 C 1.51028 * 112.42989 * 55.18458 * 20 10 9 22 21 O 1.43470 * 104.88998 * 39.58869 * 5 4 2 23 22 C 1.44315 * 104.66052 * 320.40882 * 22 5 4 24 23 C 1.53002 * 110.39090 * 142.48441 * 23 22 5 25 24 C 1.52988 * 110.39369 * 264.75677 * 23 22 5 26 25 H 1.09002 * 109.46974 * 299.09238 * 1 2 3 27 26 H 1.09005 * 109.46667 * 59.09230 * 1 2 3 28 27 H 1.08990 * 109.46968 * 179.09056 * 1 2 3 29 28 H 1.09001 * 109.46989 * 180.90662 * 3 2 1 30 29 H 1.09001 * 109.46681 * 300.90945 * 3 2 1 31 30 H 1.09002 * 109.46660 * 60.90443 * 3 2 1 32 31 H 1.08995 * 117.53923 * 1.24271 * 7 6 5 33 32 H 1.09004 * 117.54290 * 146.50751 * 7 6 5 34 33 H 1.08998 * 117.35322 * 358.95258 * 8 6 5 35 34 H 1.08998 * 109.21334 * 133.61915 * 9 8 6 36 35 H 1.09000 * 109.21425 * 252.94960 * 9 8 6 37 36 H 1.08997 * 109.47142 * 300.00479 * 13 11 10 38 37 H 1.08999 * 109.47029 * 60.00201 * 13 11 10 39 38 H 1.09006 * 109.47199 * 299.99585 * 14 13 11 40 39 H 1.08999 * 109.47606 * 60.00492 * 14 13 11 41 40 H 1.08997 * 108.97717 * 176.54081 * 20 10 9 42 41 H 1.09000 * 108.97795 * 295.33106 * 20 10 9 43 42 H 1.09000 * 109.89107 * 197.73519 * 21 20 10 44 43 H 1.09001 * 107.26568 * 79.78223 * 21 20 10 45 44 H 1.08998 * 109.47520 * 61.44947 * 24 23 22 46 45 H 1.09002 * 109.47500 * 181.45770 * 24 23 22 47 46 H 1.09009 * 109.46879 * 301.45289 * 24 23 22 48 47 H 1.09001 * 109.47433 * 58.54611 * 25 23 22 49 48 H 1.08996 * 109.47467 * 178.54887 * 25 23 22 50 49 H 1.09000 * 109.47292 * 298.54805 * 25 23 22 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 1.5301 0.0000 0.0000 3 6 2.0644 1.4337 0.0000 4 8 2.0329 -0.7240 1.1426 5 6 2.0006 -3.4083 1.3927 6 6 3.2391 -4.1973 1.7895 7 6 2.3653 -4.6600 0.6119 8 6 1.5912 -5.9567 0.8318 9 7 0.3681 -5.7075 1.5803 10 6 -0.7525 -6.3711 1.2337 11 8 -0.7299 -7.1599 0.3128 12 6 -2.0335 -6.1337 1.9912 13 6 -3.1439 -7.0051 1.4009 14 6 -4.4252 -6.7673 2.1580 15 7 -4.8428 -7.4267 3.2238 16 7 -5.9773 -6.9243 3.5745 17 7 -6.2849 -5.9780 2.7568 18 7 -5.3473 -5.8634 1.8790 19 6 0.3124 -4.7691 2.6884 20 6 0.7904 -3.3900 2.3002 21 8 2.8255 -1.8653 -0.6585 22 6 2.0674 -0.7738 -1.2212 23 6 2.9732 0.1250 -2.0654 24 6 0.9107 -1.3086 -2.0676 25 1 -0.3633 0.4997 0.8980 26 1 -0.3633 0.5279 -0.8818 27 1 -0.3633 -1.0275 -0.0163 28 1 3.1541 1.4153 -0.0163 29 1 1.6966 1.9585 -0.8817 30 1 1.7230 1.9486 0.8980 31 1 4.2105 -3.7618 1.5554 32 1 3.1929 -4.7786 2.7105 33 1 2.7670 -4.5246 -0.3923 34 1 1.3377 -6.3915 -0.1350 35 1 2.2151 -6.6572 1.3870 36 1 -1.8885 -6.3917 3.0402 37 1 -2.3139 -5.0835 1.9108 38 1 -3.2892 -6.7474 0.3518 39 1 -2.8635 -8.0553 1.4817 40 1 -0.7144 -4.7066 3.0487 41 1 0.9490 -5.1341 3.4944 42 1 1.0310 -2.8155 3.1947 43 1 -0.0311 -2.8975 1.7799 44 1 3.3903 -0.4520 -2.8907 45 1 2.3918 0.9576 -2.4614 46 1 3.7830 0.5098 -1.4453 47 1 0.2669 -1.9342 -1.4493 48 1 0.3336 -0.4731 -2.4637 49 1 1.3074 -1.8998 -2.8930 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300020218537.mol2 50 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 19:03:29 Heat of formation + Delta-G solvation = 148.624955 kcal Electronic energy + Delta-G solvation = -32231.654085 eV Core-core repulsion = 27852.501688 eV Total energy + Delta-G solvation = -4379.152397 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.210 amu Computer time = 6.55 seconds Orbital eigenvalues (eV) -41.18964 -40.99663 -38.78297 -38.34287 -35.18946 -33.54844 -33.00981 -32.31467 -30.80347 -30.56978 -29.24426 -29.14508 -28.75297 -27.35275 -25.64997 -24.91274 -24.23536 -22.19774 -22.11664 -20.62613 -20.54501 -19.32866 -18.22056 -17.75314 -17.38906 -16.48094 -16.09269 -15.81629 -15.43714 -15.35364 -14.97899 -14.71001 -14.53094 -14.36551 -13.95193 -13.50383 -13.44587 -13.40393 -13.11285 -12.99207 -12.72336 -12.67760 -12.48222 -12.40661 -12.21290 -12.09120 -12.05877 -11.63556 -11.50921 -11.50125 -11.35022 -11.14735 -11.04811 -11.02609 -10.88796 -10.82540 -9.94933 -9.93134 -9.32219 -9.04380 -8.92916 -8.79287 -8.37072 -8.36363 -8.17814 -7.68060 -4.57934 -1.47100 2.31678 2.47505 2.76544 3.39725 3.51636 3.68099 4.05088 4.20896 4.29939 4.41885 4.52522 4.60312 4.61349 4.67667 4.81386 4.85988 4.92337 4.95503 5.05069 5.10659 5.12205 5.16308 5.28621 5.34350 5.38265 5.39056 5.39712 5.41748 5.44876 5.45010 5.59386 5.60833 5.63859 5.82391 5.83306 5.86588 5.97818 5.98800 6.02212 6.04303 6.21441 6.22441 6.43339 6.60777 6.78579 6.85602 7.33057 7.49580 7.90242 7.98465 8.08904 8.58254 11.34380 Molecular weight = 335.21amu Principal moments of inertia in cm(-1) A = 0.013071 B = 0.003061 C = 0.002754 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2141.707421 B = 9145.291192 C =10164.966891 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C 0.147 3.853 3 C -0.143 4.143 4 O -0.524 6.524 5 C 0.239 3.761 6 C -0.161 4.161 7 C -0.147 4.147 8 C 0.133 3.867 9 N -0.620 5.620 10 C 0.521 3.479 11 O -0.520 6.520 12 C -0.131 4.131 13 C 0.016 3.984 14 C 0.050 3.950 15 N -0.388 5.388 16 N -0.198 5.198 17 N -0.198 5.198 18 N -0.387 5.387 19 C 0.122 3.878 20 C -0.131 4.131 21 O -0.536 6.536 22 C 0.150 3.850 23 C -0.144 4.144 24 C -0.154 4.154 25 H 0.064 0.936 26 H 0.059 0.941 27 H 0.062 0.938 28 H 0.065 0.935 29 H 0.059 0.941 30 H 0.063 0.937 31 H 0.141 0.859 32 H 0.135 0.865 33 H 0.160 0.840 34 H 0.112 0.888 35 H 0.092 0.908 36 H 0.098 0.902 37 H 0.097 0.903 38 H 0.074 0.926 39 H 0.075 0.925 40 H 0.123 0.877 41 H 0.083 0.917 42 H 0.117 0.883 43 H 0.110 0.890 44 H 0.062 0.938 45 H 0.059 0.941 46 H 0.065 0.935 47 H 0.062 0.938 48 H 0.059 0.941 49 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.989 9.531 -4.401 25.272 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 -0.212 4.212 2 C 0.087 3.913 3 C -0.201 4.201 4 O -0.460 6.460 5 C 0.234 3.766 6 C -0.196 4.196 7 C -0.165 4.165 8 C 0.010 3.990 9 N -0.355 5.355 10 C 0.311 3.689 11 O -0.395 6.395 12 C -0.172 4.172 13 C -0.025 4.025 14 C -0.232 4.232 15 N -0.253 5.253 16 N -0.190 5.190 17 N -0.190 5.190 18 N -0.252 5.252 19 C -0.002 4.002 20 C -0.168 4.168 21 O -0.472 6.472 22 C 0.090 3.910 23 C -0.201 4.201 24 C -0.211 4.211 25 H 0.083 0.917 26 H 0.078 0.922 27 H 0.081 0.919 28 H 0.084 0.916 29 H 0.078 0.922 30 H 0.082 0.918 31 H 0.159 0.841 32 H 0.152 0.848 33 H 0.177 0.823 34 H 0.131 0.869 35 H 0.110 0.890 36 H 0.116 0.884 37 H 0.116 0.884 38 H 0.093 0.907 39 H 0.093 0.907 40 H 0.141 0.859 41 H 0.101 0.899 42 H 0.135 0.865 43 H 0.128 0.872 44 H 0.081 0.919 45 H 0.078 0.922 46 H 0.084 0.916 47 H 0.081 0.919 48 H 0.078 0.922 49 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 22.310 8.787 -3.932 24.299 hybrid contribution 0.818 0.783 -0.869 1.427 sum 23.128 9.570 -4.800 25.486 Atomic orbital electron populations 1.22522 0.94460 1.02466 1.01733 1.23162 0.91187 0.89169 0.87825 1.22409 1.02205 0.93907 1.01536 1.95020 1.79454 1.49038 1.22511 1.33140 0.95716 0.57485 0.90225 1.24724 0.98852 0.96147 0.99912 1.24146 1.01277 0.90866 1.00244 1.21163 0.85425 0.92659 0.99731 1.47546 1.10400 1.43360 1.34157 1.21237 0.84651 0.79391 0.83639 1.90703 1.84839 1.34615 1.29306 1.21754 0.91341 1.03345 1.00770 1.19049 0.86980 0.98984 0.97467 1.25182 1.00044 0.98924 0.99031 1.74616 1.08588 1.27662 1.14466 1.77948 1.08484 1.08798 1.23763 1.77950 1.21835 1.16650 1.02523 1.74629 1.01898 1.24345 1.24359 1.21308 1.05416 0.84805 0.88694 1.21712 0.96320 0.99001 0.99801 1.95000 1.66856 1.43429 1.41939 1.23116 0.91871 0.90831 0.85200 1.22414 0.99643 0.99199 0.98841 1.22503 0.98371 1.01012 0.99203 0.91732 0.92178 0.91891 0.91614 0.92207 0.91791 0.84124 0.84767 0.82260 0.86942 0.89009 0.88413 0.88446 0.90709 0.90680 0.85891 0.89895 0.86468 0.87206 0.91887 0.92238 0.91627 0.91870 0.92229 0.91900 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 73. 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 -1.84 7.80 37.16 0.29 -1.55 16 2 C 0.15 2.02 1.57 -89.97 -0.14 1.88 16 3 C -0.14 -1.64 7.79 37.16 0.29 -1.35 16 4 O -0.52 -8.80 14.19 -59.50 -0.84 -9.65 16 5 C 0.24 2.16 6.33 -92.46 -0.59 1.58 16 6 C -0.16 -0.91 9.76 -26.78 -0.26 -1.17 16 7 C -0.15 -1.08 6.14 -90.95 -0.56 -1.64 16 8 C 0.13 1.00 6.22 -4.76 -0.03 0.98 16 9 N -0.62 -5.70 3.02 -176.82 -0.53 -6.23 16 10 C 0.52 6.95 7.63 -10.98 -0.08 6.87 16 11 O -0.52 -8.63 15.29 5.56 0.09 -8.54 16 12 C -0.13 -1.99 3.95 -27.88 -0.11 -2.10 16 13 C 0.02 0.33 5.13 -27.88 -0.14 0.19 16 14 C 0.05 1.34 7.62 -156.72 -1.19 0.15 16 15 N -0.39 -11.35 12.43 32.44 0.40 -10.94 16 16 N -0.20 -6.17 13.47 60.35 0.81 -5.36 16 17 N -0.20 -6.17 13.47 60.35 0.81 -5.36 16 18 N -0.39 -11.36 12.43 32.44 0.40 -10.96 16 19 C 0.12 0.81 5.93 -5.67 -0.03 0.77 16 20 C -0.13 -0.97 5.97 -28.59 -0.17 -1.14 16 21 O -0.54 -8.85 13.90 -59.50 -0.83 -9.68 16 22 C 0.15 2.06 1.57 -89.98 -0.14 1.91 16 23 C -0.14 -1.63 7.79 37.16 0.29 -1.34 16 24 C -0.15 -1.83 7.79 37.15 0.29 -1.54 16 25 H 0.06 0.75 8.14 -51.93 -0.42 0.33 16 26 H 0.06 0.60 7.10 -51.93 -0.37 0.23 16 27 H 0.06 0.78 6.53 -51.93 -0.34 0.44 16 28 H 0.06 0.78 6.52 -51.93 -0.34 0.44 16 29 H 0.06 0.54 7.10 -51.93 -0.37 0.18 16 30 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 31 H 0.14 0.85 8.14 -51.93 -0.42 0.43 16 32 H 0.13 0.38 8.12 -51.93 -0.42 -0.04 16 33 H 0.16 1.33 7.97 -51.93 -0.41 0.92 16 34 H 0.11 1.03 7.01 -51.93 -0.36 0.67 16 35 H 0.09 0.50 8.12 -51.93 -0.42 0.08 16 36 H 0.10 1.39 7.79 -51.93 -0.40 0.99 16 37 H 0.10 1.43 7.66 -51.93 -0.40 1.03 16 38 H 0.07 1.51 8.10 -51.93 -0.42 1.09 16 39 H 0.07 1.50 8.10 -51.93 -0.42 1.08 16 40 H 0.12 0.86 5.50 -51.93 -0.29 0.57 16 41 H 0.08 0.33 8.14 -51.93 -0.42 -0.09 16 42 H 0.12 0.72 8.14 -51.93 -0.42 0.29 16 43 H 0.11 0.97 8.13 -51.93 -0.42 0.55 16 44 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 45 H 0.06 0.54 7.10 -51.93 -0.37 0.17 16 46 H 0.06 0.78 6.52 -51.92 -0.34 0.44 16 47 H 0.06 0.80 6.53 -51.93 -0.34 0.46 16 48 H 0.06 0.59 7.10 -51.93 -0.37 0.22 16 49 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 LS Contribution 385.15 15.07 5.80 5.80 Total: -1.00 -41.15 385.15 -5.94 -47.09 By element: Atomic # 1 Polarization: 21.11 SS G_CDS: -9.76 Total: 11.34 kcal Atomic # 6 Polarization: 4.78 SS G_CDS: -2.29 Total: 2.49 kcal Atomic # 7 Polarization: -40.76 SS G_CDS: 1.90 Total: -38.86 kcal Atomic # 8 Polarization: -26.28 SS G_CDS: -1.59 Total: -27.87 kcal Total LS contribution 5.80 Total: 5.80 kcal Total: -41.15 -5.94 -47.09 kcal The number of atoms in the molecule is 49 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. REAL300020218537.mol2 50 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 195.716 kcal (2) G-P(sol) polarization free energy of solvation -41.152 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.564 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.939 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.091 kcal (6) G-S(sol) free energy of system = (1) + (5) 148.625 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.56 seconds