Wall clock time and date at job start Mon Jan 13 2020 19:05:56 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 1.21515 * 1 3 3 C 1.48092 * 120.00515 * 2 1 4 4 C 1.39532 * 120.02013 * 309.23566 * 3 2 1 5 5 C 1.37885 * 119.97602 * 179.97438 * 4 3 2 6 6 C 1.39330 * 120.02171 * 359.97438 * 5 4 3 7 Xx 1.57007 * 119.97598 * 179.97438 * 6 5 4 8 7 O 1.42004 * 119.99775 * 0.02562 * 7 6 5 9 8 O 1.42000 * 119.99929 * 180.02562 * 7 6 5 10 9 C 1.39341 * 120.04973 * 0.02562 * 6 5 4 11 10 C 1.37878 * 120.01897 * 359.97438 * 10 6 5 12 11 N 1.34774 * 119.99678 * 180.02562 * 2 1 3 13 12 C 1.46924 * 120.63292 * 3.50600 * 12 2 1 14 13 C 1.53630 * 108.54009 * 126.36995 * 13 12 2 15 14 C 1.53039 * 109.24254 * 54.86003 * 14 13 12 16 15 O 1.42907 * 109.45902 * 58.53002 * 15 14 13 17 16 C 1.50691 * 109.45943 * 178.48881 * 15 14 13 18 17 N 1.32111 * 126.53821 * 119.75778 * 17 15 14 19 18 N 1.28937 * 107.64548 * 179.87272 * 18 17 15 20 19 N 1.28784 * 108.89097 * 0.39244 * 19 18 17 21 20 N 1.28942 * 108.89698 * 359.75329 * 20 19 18 22 21 C 1.53036 * 109.53660 * 298.51111 * 15 14 13 23 22 C 1.46931 * 120.62970 * 183.79266 * 12 2 1 24 23 H 1.08002 * 120.01174 * 0.27015 * 4 3 2 25 24 H 1.08001 * 119.98592 * 180.02562 * 5 4 3 26 25 H 0.96700 * 113.99528 * 179.97438 * 8 7 6 27 26 H 0.96699 * 113.99961 * 180.02562 * 9 7 6 28 27 H 1.07999 * 119.99074 * 179.97438 * 10 6 5 29 28 H 1.08001 * 120.00613 * 180.02562 * 11 10 6 30 29 H 1.08998 * 109.59364 * 246.20315 * 13 12 2 31 30 H 1.09000 * 109.58706 * 6.63306 * 13 12 2 32 31 H 1.08996 * 109.63564 * 294.86437 * 14 13 12 33 32 H 1.09004 * 109.45590 * 174.74548 * 14 13 12 34 33 H 0.96698 * 113.99592 * 59.93109 * 16 15 14 35 34 H 1.09005 * 109.49952 * 301.41099 * 22 15 14 36 35 H 1.09007 * 109.52420 * 181.33384 * 22 15 14 37 36 H 1.09000 * 109.58557 * 353.36949 * 23 12 2 38 37 H 1.08994 * 109.58741 * 113.79602 * 23 12 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 1.2151 0.0000 0.0000 3 6 1.9557 1.2824 0.0000 4 6 1.6431 2.2691 -0.9358 5 6 2.3328 3.4630 -0.9346 6 6 3.3413 3.6846 0.0009 7 8 3.8082 6.0478 -0.9521 8 8 5.1547 5.2703 0.9537 9 6 3.6544 2.7000 0.9358 10 6 2.9658 1.5054 0.9363 11 7 1.8890 -1.1672 -0.0005 12 6 1.1704 -2.4464 -0.0784 13 6 1.7456 -3.2594 -1.2482 14 6 3.2591 -3.3990 -1.0693 15 8 3.5340 -4.0404 0.1777 16 6 3.8233 -4.2272 -2.1947 17 7 4.7300 -3.8437 -3.0756 18 7 4.9480 -4.8360 -3.8695 19 7 4.2003 -5.8237 -3.5174 20 7 3.5014 -5.4735 -2.4920 21 6 3.9061 -2.0122 -1.0829 22 6 3.3558 -1.1849 0.0831 23 1 0.8579 2.0996 -1.6577 24 1 2.0907 4.2270 -1.6586 25 1 4.3442 6.8488 -0.8735 26 1 5.5800 6.1353 0.8756 27 1 4.4365 2.8725 1.6603 28 1 3.2084 0.7425 1.6614 29 1 1.3026 -2.9972 0.8528 30 1 0.1099 -2.2601 -0.2477 31 1 1.5359 -2.7481 -2.1877 32 1 1.2881 -4.2486 -1.2625 33 1 3.1534 -4.9258 0.2568 34 1 3.6761 -1.5125 -2.0240 35 1 4.9865 -2.1132 -0.9792 36 1 3.7376 -0.1659 0.0204 37 1 3.6626 -1.6348 1.0272 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019791618.mol2 38 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 19:05:56 Heat of formation + Delta-G solvation = 120.486383 kcal Electronic energy + Delta-G solvation = -26864.773954 eV Core-core repulsion = 22686.954999 eV Total energy + Delta-G solvation = -4177.818955 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.131 amu Computer time = 0.86 seconds Orbital eigenvalues (eV) -41.37149 -41.08173 -39.36574 -38.06601 -35.47746 -32.62472 -32.24595 -32.08606 -31.71870 -31.61957 -30.85289 -30.51681 -29.19145 -25.61727 -24.03992 -23.60837 -23.07344 -21.39097 -20.54858 -20.11615 -19.45678 -17.92199 -16.80552 -16.44683 -16.18443 -15.78295 -15.36221 -15.16232 -14.86064 -14.64672 -14.56662 -14.36835 -14.06280 -13.89946 -13.82913 -13.68879 -13.40694 -12.78528 -12.51170 -12.28137 -12.14380 -11.72308 -11.26090 -11.11923 -10.75503 -10.45467 -10.36540 -10.31538 -10.27395 -10.12543 -9.97914 -9.74300 -9.11848 -9.07969 -8.74143 -8.51075 -8.48559 -7.86389 -5.47534 -2.26710 -0.18117 0.17423 2.07930 2.46562 2.77186 3.56699 3.77557 3.80511 4.00857 4.04717 4.12783 4.40985 4.61985 4.69022 4.83261 4.87881 4.97798 5.00148 5.03855 5.09385 5.19571 5.31736 5.37531 5.39965 5.50029 5.59662 5.70818 5.81671 5.87863 6.17116 6.25258 6.40417 6.50356 7.06848 7.29834 7.30403 7.47990 7.71337 7.84996 7.88483 8.00395 8.44393 11.20349 Molecular weight = 305.13amu Principal moments of inertia in cm(-1) A = 0.018368 B = 0.003804 C = 0.003488 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1523.988023 B = 7359.322138 C = 8025.632858 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.527 6.527 2 C 0.560 3.440 3 C -0.110 4.110 4 C -0.027 4.027 5 C -0.109 4.109 6 C 0.336 3.664 7 O -0.670 6.670 8 O -0.670 6.670 9 C -0.111 4.111 10 C -0.048 4.048 11 N -0.592 5.592 12 C 0.120 3.880 13 C -0.150 4.150 14 C 0.252 3.748 15 O -0.559 6.559 16 C 0.026 3.974 17 N -0.376 5.376 18 N -0.194 5.194 19 N -0.194 5.194 20 N -0.384 5.384 21 C -0.104 4.104 22 C 0.097 3.903 23 H 0.174 0.826 24 H 0.179 0.821 25 H 0.334 0.666 26 H 0.334 0.666 27 H 0.180 0.820 28 H 0.175 0.825 29 H 0.080 0.920 30 H 0.093 0.907 31 H 0.073 0.927 32 H 0.087 0.913 33 H 0.380 0.620 34 H 0.082 0.918 35 H 0.090 0.910 36 H 0.086 0.914 37 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.618 12.845 11.001 18.161 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 -0.404 6.404 2 C 0.346 3.654 3 C -0.113 4.113 4 C -0.045 4.045 5 C -0.127 4.127 6 C 0.325 3.675 7 O -0.499 6.499 8 O -0.499 6.499 9 C -0.128 4.128 10 C -0.067 4.067 11 N -0.324 5.324 12 C -0.002 4.002 13 C -0.189 4.189 14 C 0.208 3.792 15 O -0.364 6.364 16 C -0.256 4.256 17 N -0.242 5.242 18 N -0.186 5.186 19 N -0.185 5.185 20 N -0.250 5.250 21 C -0.142 4.142 22 C -0.025 4.025 23 H 0.192 0.808 24 H 0.196 0.804 25 H 0.169 0.831 26 H 0.169 0.831 27 H 0.197 0.803 28 H 0.192 0.808 29 H 0.098 0.902 30 H 0.112 0.888 31 H 0.092 0.908 32 H 0.105 0.895 33 H 0.228 0.772 34 H 0.101 0.899 35 H 0.108 0.892 36 H 0.104 0.896 37 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges -7.276 11.466 10.297 17.042 hybrid contribution 0.761 1.827 0.327 2.006 sum -6.515 13.293 10.624 18.221 Atomic orbital electron populations 1.90833 1.12711 1.86743 1.50143 1.17928 0.86943 0.82931 0.77560 1.20486 0.97091 0.96429 0.97300 1.21257 0.97722 0.87395 0.98145 1.21613 0.93063 0.98195 0.99796 1.28717 0.84701 0.56721 0.97372 1.93496 1.60000 1.36330 1.60113 1.93492 1.61569 1.34855 1.59974 1.21583 1.02985 0.88247 0.99986 1.21505 0.92586 0.93580 0.98981 1.48131 1.07943 1.05729 1.70606 1.21785 0.96984 0.82103 0.99321 1.22601 0.96399 1.01412 0.98514 1.18627 0.91207 0.89735 0.79609 1.86369 1.79848 1.34580 1.35586 1.25741 1.02885 0.94193 1.02785 1.74588 1.17532 1.26176 1.05911 1.77967 1.21932 0.95877 1.22832 1.77955 1.07557 1.24047 1.08979 1.74533 1.25168 1.12518 1.12732 1.21694 1.01759 0.92749 0.98038 1.22210 0.78175 1.01227 1.00918 0.80846 0.80359 0.83141 0.83127 0.80304 0.80830 0.90169 0.88834 0.90809 0.89455 0.77175 0.89896 0.89168 0.89615 0.89426 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 -0.53 -7.35 16.47 5.35 0.09 -7.26 16 2 C 0.56 6.11 7.24 -12.22 -0.09 6.02 16 3 C -0.11 -0.87 5.01 -104.89 -0.53 -1.40 16 4 C -0.03 -0.18 9.72 -39.23 -0.38 -0.57 16 5 C -0.11 -0.82 9.74 -39.30 -0.38 -1.20 16 6 C 0.34 3.23 9.79 -38.77 -0.38 2.85 16 7 O -0.67 -10.58 17.23 -57.73 -0.99 -11.57 16 8 O -0.67 -10.49 17.23 -57.73 -0.99 -11.48 16 9 C -0.11 -0.78 9.74 -39.30 -0.38 -1.16 16 10 C -0.05 -0.29 7.35 -39.23 -0.29 -0.58 16 11 N -0.59 -6.60 2.97 -173.52 -0.51 -7.11 16 12 C 0.12 1.45 6.21 -3.48 -0.02 1.43 16 13 C -0.15 -2.31 5.08 -26.38 -0.13 -2.44 16 14 C 0.25 4.52 0.94 -91.74 -0.09 4.44 16 15 O -0.56 -9.26 11.69 -35.23 -0.41 -9.67 16 16 C 0.03 0.66 6.86 -156.72 -1.08 -0.42 16 17 N -0.38 -10.47 11.78 32.44 0.38 -10.08 16 18 N -0.19 -5.86 13.47 60.35 0.81 -5.05 16 19 N -0.19 -5.83 13.47 60.35 0.81 -5.01 16 20 N -0.38 -10.55 12.43 32.44 0.40 -10.14 16 21 C -0.10 -1.59 4.63 -26.61 -0.12 -1.71 16 22 C 0.10 1.01 5.13 -3.71 -0.02 1.00 16 23 H 0.17 0.96 8.06 -52.49 -0.42 0.53 16 24 H 0.18 1.26 7.75 -52.49 -0.41 0.85 16 25 H 0.33 4.33 8.90 45.56 0.41 4.73 16 26 H 0.33 4.30 8.90 45.56 0.41 4.71 16 27 H 0.18 1.16 7.75 -52.49 -0.41 0.75 16 28 H 0.17 0.67 7.07 -52.49 -0.37 0.30 16 29 H 0.08 0.89 7.81 -51.93 -0.41 0.48 16 30 H 0.09 1.14 7.02 -51.93 -0.36 0.78 16 31 H 0.07 1.23 8.14 -51.93 -0.42 0.81 16 32 H 0.09 1.38 8.14 -51.93 -0.42 0.96 16 33 H 0.38 5.78 9.04 45.56 0.41 6.20 16 34 H 0.08 1.34 8.14 -51.93 -0.42 0.92 16 35 H 0.09 1.50 8.14 -51.92 -0.42 1.08 16 36 H 0.09 0.68 4.56 -51.93 -0.24 0.44 16 37 H 0.09 0.86 7.81 -51.93 -0.41 0.46 16 LS Contribution 321.41 15.07 4.84 4.84 Total: -1.00 -39.36 321.41 -2.95 -42.31 By element: Atomic # 1 Polarization: 27.48 SS G_CDS: -3.49 Total: 23.99 kcal Atomic # 6 Polarization: 10.13 SS G_CDS: -3.89 Total: 6.25 kcal Atomic # 7 Polarization: -39.30 SS G_CDS: 1.90 Total: -37.40 kcal Atomic # 8 Polarization: -37.67 SS G_CDS: -2.31 Total: -39.99 kcal Total LS contribution 4.84 Total: 4.84 kcal Total: -39.36 -2.95 -42.31 kcal The number of atoms in the molecule is 37 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. REAL300019791618.mol2 38 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 162.795 kcal (2) G-P(sol) polarization free energy of solvation -39.359 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 123.436 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.950 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.309 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.486 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.86 seconds