Wall clock time and date at job start Mon Jan 13 2020 20:34:23 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 O 2 2 C 1.21278 * 1 3 3 C 1.50697 * 120.00227 * 2 1 4 4 C 1.53000 * 109.47152 * 359.97438 * 3 2 1 5 5 O 1.42658 * 109.50164 * 293.54630 * 4 3 2 6 Xx 1.42106 * 108.79575 * 240.01794 * 5 4 3 7 6 O 1.41999 * 126.47761 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.04126 * 0.25989 * 6 5 4 9 8 C 1.39052 * 132.97528 * 179.74457 * 8 6 5 10 9 C 1.38114 * 119.71038 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05641 * 359.97438 * 10 9 8 12 11 C 1.38423 * 120.37901 * 359.56535 * 11 10 9 13 12 C 1.37934 * 120.07232 * 0.67739 * 12 11 10 14 13 N 1.34779 * 119.99925 * 179.97438 * 2 1 3 15 14 C 1.47075 * 120.88208 * 179.72262 * 14 2 1 16 15 C 1.53696 * 108.27358 * 128.76124 * 15 14 2 17 16 N 1.46896 * 109.25915 * 54.08295 * 16 15 14 18 17 C 1.38171 * 111.00420 * 172.60573 * 17 16 15 19 18 N 1.33228 * 126.71981 * 123.98352 * 18 17 16 20 19 N 1.28928 * 107.50127 * 179.87526 * 19 18 17 21 20 N 1.28705 * 109.21814 * 0.40226 * 20 19 18 22 21 N 1.28923 * 109.21489 * 359.75276 * 21 20 19 23 22 C 1.46899 * 111.27054 * 296.75677 * 17 16 15 24 23 C 1.47078 * 120.87755 * 0.02562 * 14 2 1 25 24 H 1.09000 * 109.47260 * 239.99269 * 3 2 1 26 25 H 1.09001 * 109.47153 * 119.99683 * 3 2 1 27 26 H 1.08998 * 109.49910 * 53.61928 * 4 3 2 28 27 H 0.96700 * 114.00257 * 0.02562 * 7 6 5 29 28 H 1.08004 * 120.14613 * 0.02562 * 9 8 6 30 29 H 1.08005 * 119.96913 * 179.97438 * 10 9 8 31 30 H 1.07996 * 119.81145 * 180.02562 * 11 10 9 32 31 H 1.08003 * 119.96092 * 179.90406 * 12 11 10 33 32 H 1.08993 * 109.63271 * 248.52820 * 15 14 2 34 33 H 1.09004 * 109.62705 * 9.11390 * 15 14 2 35 34 H 1.09003 * 109.64708 * 294.07871 * 16 15 14 36 35 H 1.09000 * 109.44569 * 173.96688 * 16 15 14 37 36 H 1.08996 * 109.49434 * 303.14619 * 23 17 16 38 37 H 1.08994 * 109.49702 * 183.06533 * 23 17 16 39 38 H 1.09006 * 109.63143 * 350.89399 * 24 14 2 40 39 H 1.09000 * 109.62673 * 111.47135 * 24 14 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3050 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2548 2.4807 -1.2337 6 8 -0.0367 4.1262 -3.1422 7 6 1.4586 4.5480 -0.9698 8 6 2.0317 5.8092 -1.0904 9 6 2.8618 6.2821 -0.0929 10 6 3.1204 5.5030 1.0207 11 6 2.5439 4.2510 1.1483 12 6 1.7173 3.7663 0.1562 13 7 1.8867 -1.1672 0.0005 14 6 3.3572 -1.1899 -0.0056 15 6 3.8298 -2.1077 1.1331 16 7 3.1883 -3.4219 0.9941 17 6 3.7103 -4.3260 1.8992 18 7 3.0309 -5.0319 2.8020 19 7 3.8801 -5.7571 3.4463 20 7 5.0625 -5.5295 2.9917 21 7 4.9923 -4.6581 2.0441 22 6 1.7295 -3.3202 1.1334 23 6 1.1708 -2.4521 0.0005 24 1 2.5931 1.3627 -0.8899 25 1 2.5929 1.3628 0.8900 26 1 0.2722 2.3487 0.8263 27 1 -0.6115 3.4694 -3.5586 28 1 1.8286 6.4164 -1.9602 29 1 3.3095 7.2609 -0.1825 30 1 3.7697 5.8768 1.7985 31 1 2.7516 3.6478 2.0198 32 1 3.7136 -1.5740 -0.9613 33 1 3.7396 -0.1815 0.1526 34 1 3.5577 -1.6699 2.0936 35 1 4.9123 -2.2238 1.0801 36 1 1.4866 -2.8655 2.0938 37 1 1.2887 -4.3156 1.0800 38 1 0.1070 -2.2786 0.1626 39 1 1.3213 -2.9550 -0.9547 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300019936553.mol2 40 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 20:34:23 Heat of formation + Delta-G solvation = 193.778082 kcal Electronic energy + Delta-G solvation = -27800.800138 eV Core-core repulsion = 23595.651871 eV Total energy + Delta-G solvation = -4205.148267 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.142 amu Computer time = 5.35 seconds Orbital eigenvalues (eV) -41.04333 -40.49676 -39.84125 -37.72396 -35.89633 -34.30618 -32.21100 -32.01291 -31.43344 -31.10090 -30.59695 -29.92577 -28.86237 -26.34622 -24.79804 -23.53531 -22.96026 -21.84588 -21.07935 -20.25526 -19.87075 -18.62871 -17.71957 -16.86253 -16.44510 -16.02130 -15.67258 -15.46324 -15.33029 -14.76923 -14.72203 -14.52013 -14.40861 -14.36243 -13.91374 -13.53043 -13.41793 -13.39633 -12.94519 -12.75087 -12.30337 -12.11181 -11.99943 -11.75425 -11.35046 -11.10427 -10.89901 -10.62999 -10.26848 -10.20437 -10.06114 -9.74964 -9.49302 -9.21140 -9.00147 -8.94982 -8.46614 -8.39810 -8.32617 -6.92006 -5.77062 -2.19215 0.13099 0.19776 2.58519 2.73582 3.02267 3.58858 3.69870 3.99099 4.00022 4.18262 4.20821 4.45246 4.50059 4.56487 4.63400 4.74714 4.90228 4.91970 5.02914 5.12348 5.20888 5.22623 5.32742 5.37721 5.42852 5.50454 5.61615 5.63843 5.67730 5.83253 5.93680 6.07299 6.19239 6.20175 6.38004 6.57359 6.74672 7.03846 7.22010 7.51177 7.85534 7.95813 8.27242 8.33305 8.64720 11.32040 Molecular weight = 316.14amu Principal moments of inertia in cm(-1) A = 0.021254 B = 0.003028 C = 0.002770 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1317.093917 B = 9243.430177 C =10104.913658 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.535 6.535 2 C 0.520 3.480 3 C -0.158 4.158 4 C 0.129 3.871 5 O -0.372 6.372 6 O -0.591 6.591 7 C 0.240 3.760 8 C -0.123 4.123 9 C -0.082 4.082 10 C -0.104 4.104 11 C -0.092 4.092 12 C -0.075 4.075 13 N -0.613 5.613 14 C 0.114 3.886 15 C 0.053 3.947 16 N -0.434 5.434 17 C 0.228 3.772 18 N -0.408 5.408 19 N -0.189 5.189 20 N -0.190 5.190 21 N -0.388 5.388 22 C 0.062 3.938 23 C 0.117 3.883 24 H 0.101 0.899 25 H 0.099 0.901 26 H 0.103 0.897 27 H 0.350 0.650 28 H 0.164 0.836 29 H 0.160 0.840 30 H 0.152 0.848 31 H 0.161 0.839 32 H 0.081 0.919 33 H 0.086 0.914 34 H 0.035 0.965 35 H 0.096 0.904 36 H 0.042 0.958 37 H 0.094 0.906 38 H 0.096 0.904 39 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.950 28.401 -5.740 28.991 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 -0.412 6.412 2 C 0.307 3.693 3 C -0.198 4.198 4 C 0.065 3.935 5 O -0.311 6.311 6 O -0.423 6.423 7 C 0.224 3.776 8 C -0.141 4.141 9 C -0.100 4.100 10 C -0.122 4.122 11 C -0.110 4.110 12 C -0.076 4.076 13 N -0.347 5.347 14 C -0.010 4.010 15 C -0.076 4.076 16 N -0.158 5.158 17 C -0.143 4.143 18 N -0.275 5.275 19 N -0.182 5.182 20 N -0.182 5.182 21 N -0.255 5.255 22 C -0.068 4.068 23 C -0.005 4.005 24 H 0.120 0.880 25 H 0.117 0.883 26 H 0.120 0.880 27 H 0.186 0.814 28 H 0.181 0.819 29 H 0.177 0.823 30 H 0.169 0.831 31 H 0.179 0.821 32 H 0.099 0.901 33 H 0.104 0.896 34 H 0.053 0.947 35 H 0.114 0.886 36 H 0.060 0.940 37 H 0.112 0.888 38 H 0.114 0.886 39 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges -0.807 27.901 -5.374 28.425 hybrid contribution -0.997 0.127 -0.511 1.128 sum -1.804 28.028 -5.886 28.696 Atomic orbital electron populations 1.90709 1.13746 1.87098 1.49628 1.20318 0.87954 0.84920 0.76058 1.22315 0.99576 0.93119 1.04834 1.20109 0.92607 0.87006 0.93778 1.95006 1.62070 1.45257 1.28775 1.93478 1.71498 1.36899 1.40383 1.31059 0.83223 0.90693 0.72595 1.21676 0.96788 0.93605 1.02035 1.21242 0.96598 1.00876 0.91253 1.21514 0.98928 0.93370 0.98387 1.21183 0.95027 0.96649 0.98148 1.22985 0.98298 0.95630 0.90646 1.48231 1.07220 1.06028 1.73265 1.22018 0.79067 0.99864 1.00030 1.22546 1.00613 0.88272 0.96215 1.58379 1.04348 1.06375 1.46734 1.23931 0.90116 1.02567 0.97682 1.75123 1.30275 1.13147 1.09003 1.77849 0.95627 1.21360 1.23326 1.77905 1.18512 1.13617 1.08185 1.74984 1.17643 1.15387 1.17502 1.22268 0.86929 1.00838 0.96741 1.21816 0.97315 0.82141 0.99238 0.88046 0.88308 0.87993 0.81387 0.81887 0.82254 0.83065 0.82122 0.90113 0.89601 0.94715 0.88585 0.93969 0.88815 0.88605 0.90758 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 81. 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 -0.54 -10.26 14.91 -7.27 -0.11 -10.37 16 2 C 0.52 8.03 7.60 -10.99 -0.08 7.95 16 3 C -0.16 -1.75 3.75 -27.88 -0.10 -1.86 16 4 C 0.13 1.54 3.11 -27.97 -0.09 1.45 16 5 O -0.37 -6.17 14.02 -63.04 -0.88 -7.05 16 6 O -0.59 -9.44 18.54 -56.57 -1.05 -10.49 16 7 C 0.24 2.21 10.28 -38.81 -0.40 1.81 16 8 C -0.12 -0.64 10.09 -39.33 -0.40 -1.04 16 9 C -0.08 -0.19 10.04 -39.59 -0.40 -0.59 16 10 C -0.10 -0.23 10.04 -39.47 -0.40 -0.63 16 11 C -0.09 -0.39 10.04 -39.62 -0.40 -0.79 16 12 C -0.07 -0.59 5.56 -104.36 -0.58 -1.17 16 13 N -0.61 -9.38 3.00 -172.17 -0.52 -9.90 16 14 C 0.11 1.53 6.53 -3.37 -0.02 1.51 16 15 C 0.05 0.95 5.56 -3.46 -0.02 0.93 16 16 N -0.43 -9.61 4.68 -174.46 -0.82 -10.43 16 17 C 0.23 6.33 7.49 -321.25 -2.40 3.92 16 18 N -0.41 -12.23 11.50 29.97 0.34 -11.88 16 19 N -0.19 -5.99 13.45 60.35 0.81 -5.17 16 20 N -0.19 -5.98 13.45 60.35 0.81 -5.17 16 21 N -0.39 -11.61 12.18 29.97 0.37 -11.24 16 22 C 0.06 1.22 5.06 -3.69 -0.02 1.20 16 23 C 0.12 1.94 6.60 -3.59 -0.02 1.92 16 24 H 0.10 1.03 7.99 -51.93 -0.41 0.62 16 25 H 0.10 0.78 7.67 -51.93 -0.40 0.38 16 26 H 0.10 1.27 7.91 -51.93 -0.41 0.86 16 27 H 0.35 4.81 9.30 45.56 0.42 5.23 16 28 H 0.16 0.65 8.06 -52.48 -0.42 0.23 16 29 H 0.16 -0.12 8.06 -52.48 -0.42 -0.55 16 30 H 0.15 -0.06 8.06 -52.49 -0.42 -0.49 16 31 H 0.16 0.36 8.06 -52.48 -0.42 -0.06 16 32 H 0.08 1.06 8.14 -51.93 -0.42 0.63 16 33 H 0.09 0.84 6.02 -51.93 -0.31 0.53 16 34 H 0.03 0.64 8.14 -51.93 -0.42 0.22 16 35 H 0.10 1.78 7.85 -51.93 -0.41 1.37 16 36 H 0.04 0.89 8.14 -51.93 -0.42 0.46 16 37 H 0.09 1.96 7.88 -51.93 -0.41 1.55 16 38 H 0.10 1.59 7.06 -51.93 -0.37 1.23 16 39 H 0.07 1.18 8.14 -51.93 -0.42 0.75 16 LS Contribution 333.94 15.07 5.03 5.03 Total: -1.00 -42.06 333.94 -7.02 -49.08 By element: Atomic # 1 Polarization: 18.65 SS G_CDS: -5.68 Total: 12.98 kcal Atomic # 6 Polarization: 19.95 SS G_CDS: -5.33 Total: 14.62 kcal Atomic # 7 Polarization: -54.80 SS G_CDS: 1.00 Total: -53.80 kcal Atomic # 8 Polarization: -25.87 SS G_CDS: -2.04 Total: -27.92 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -42.06 -7.02 -49.08 kcal The number of atoms in the molecule is 39 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. REAL300019936553.mol2 40 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 242.862 kcal (2) G-P(sol) polarization free energy of solvation -42.065 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 200.797 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.019 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.084 kcal (6) G-S(sol) free energy of system = (1) + (5) 193.778 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.36 seconds