Wall clock time and date at job start Mon Jan 13 2020 18:01:40 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 1.50703 * 119.99985 * 2 1 4 4 C 1.53000 * 109.46912 * 359.97438 * 3 2 1 5 5 O 1.42662 * 109.50223 * 294.22365 * 4 3 2 6 Xx 1.42022 * 108.84185 * 240.00303 * 5 4 3 7 6 O 1.42001 * 126.49212 * 179.97438 * 6 5 4 8 7 C 1.57025 * 107.03112 * 0.03543 * 6 5 4 9 8 C 1.39049 * 132.97776 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.71206 * 180.02562 * 9 8 6 11 10 C 1.38349 * 120.05763 * 359.97392 * 10 9 8 12 11 C 1.38412 * 120.37831 * 0.02815 * 11 10 9 13 12 C 1.37933 * 120.07341 * 359.97438 * 12 11 10 14 13 N 1.34777 * 119.99854 * 179.97438 * 2 1 3 15 14 C 1.47423 * 125.64665 * 179.69389 * 14 2 1 16 15 C 1.54694 * 104.94380 * 204.07893 * 15 14 2 17 16 C 1.55161 * 101.67242 * 323.27484 * 16 15 14 18 17 C 1.47018 * 125.65319 * 0.02562 * 14 2 1 19 18 C 1.50708 * 109.87877 * 298.31908 * 18 14 2 20 19 N 1.32097 * 126.53273 * 314.68405 * 19 18 14 21 20 N 1.28946 * 107.64451 * 179.87464 * 20 19 18 22 21 N 1.28784 * 108.88798 * 0.39416 * 21 20 19 23 22 N 1.28946 * 108.89305 * 359.75244 * 22 21 20 24 23 H 1.09002 * 109.47152 * 239.99552 * 3 2 1 25 24 H 1.09001 * 109.46980 * 119.99652 * 3 2 1 26 25 H 1.08998 * 109.50160 * 54.30162 * 4 3 2 27 26 H 0.96705 * 113.99333 * 0.06462 * 7 6 5 28 27 H 1.08004 * 120.14455 * 0.04131 * 9 8 6 29 28 H 1.08000 * 119.96902 * 179.97438 * 10 9 8 30 29 H 1.07997 * 119.81085 * 180.02562 * 11 10 9 31 30 H 1.08006 * 119.95990 * 179.97438 * 12 11 10 32 31 H 1.09006 * 110.36725 * 323.00979 * 15 14 2 33 32 H 1.09004 * 110.36765 * 85.32456 * 15 14 2 34 33 H 1.09002 * 111.10157 * 205.11326 * 16 15 14 35 34 H 1.08997 * 110.84784 * 81.33701 * 16 15 14 36 35 H 1.08997 * 110.72119 * 276.97618 * 17 16 15 37 36 H 1.08994 * 110.71533 * 153.69839 * 17 16 15 38 37 H 1.08999 * 109.88073 * 59.47652 * 18 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 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 8 0.2436 2.4712 -1.2273 6 8 -0.0668 4.1004 -3.1460 7 6 1.4436 4.5428 -0.9882 8 6 2.0097 5.8059 -1.1211 9 6 2.8454 6.2889 -0.1333 10 6 3.1165 5.5180 0.9831 11 6 2.5547 4.2603 1.1185 12 6 1.7186 3.7676 0.1384 13 7 1.8866 -1.1672 0.0005 14 6 3.3537 -1.3123 -0.0058 15 6 3.6136 -2.7114 -0.6125 16 6 2.4338 -3.5316 -0.0267 17 6 1.2805 -2.5066 0.0006 18 6 0.4562 -2.6960 1.2480 19 7 0.8109 -2.3795 2.4804 20 7 -0.1661 -2.6937 3.2612 21 7 -1.1156 -3.2038 2.5563 22 7 -0.7563 -3.2155 1.3180 23 1 2.5930 1.3628 -0.8900 24 1 2.5929 1.3629 0.8900 25 1 0.2795 2.3551 0.8335 26 1 -0.6455 3.4402 -3.5514 27 1 1.7966 6.4068 -1.9928 28 1 3.2877 7.2692 -0.2324 29 1 3.7703 5.8997 1.7533 30 1 2.7713 3.6641 1.9927 31 1 3.8087 -0.5393 -0.6252 32 1 3.7441 -1.2636 1.0107 33 1 4.5711 -3.1119 -0.2794 34 1 3.5638 -2.6777 -1.7008 35 1 2.6669 -3.8772 0.9804 36 1 2.1879 -4.3713 -0.6766 37 1 0.6537 -2.6299 -0.8826 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300019674442.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 18:01:40 Heat of formation + Delta-G solvation = 175.604705 kcal Electronic energy + Delta-G solvation = -26228.110244 eV Core-core repulsion = 22243.137450 eV Total energy + Delta-G solvation = -3984.972794 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.131 amu Computer time = 5.90 seconds Orbital eigenvalues (eV) -40.90938 -40.22259 -39.33172 -37.12667 -35.52814 -31.99514 -31.83860 -31.54489 -30.91922 -30.61565 -30.33090 -29.36937 -27.27695 -24.81025 -23.24768 -22.65204 -21.22132 -21.10817 -20.37961 -19.76907 -18.17023 -17.36812 -16.42663 -16.27758 -15.91990 -15.41666 -15.30083 -14.69082 -14.40376 -14.12257 -14.06031 -13.70191 -13.47740 -13.37588 -13.19829 -13.01967 -12.77789 -12.45589 -12.02994 -11.92435 -11.69294 -11.39485 -11.00838 -10.98598 -10.48188 -10.39106 -10.09031 -9.88720 -9.87700 -9.45835 -9.15611 -8.80469 -8.73533 -8.15601 -8.09881 -8.06366 -7.42341 -5.55305 -1.98331 0.32013 0.38181 2.77253 3.24443 3.41803 3.79794 3.91005 4.17055 4.36149 4.38342 4.50706 4.74059 4.76135 4.85649 4.90623 5.03792 5.10597 5.11078 5.25044 5.29541 5.37861 5.44195 5.52736 5.57193 5.63433 5.75429 5.81204 5.81671 5.89309 6.03942 6.10016 6.21741 6.29922 6.39656 6.61651 6.88978 7.44243 7.65551 8.14712 8.22182 8.28086 8.81373 8.83774 11.57106 Molecular weight = 301.13amu Principal moments of inertia in cm(-1) A = 0.017804 B = 0.004194 C = 0.004133 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1572.272348 B = 6674.008978 C = 6773.433468 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.515 6.515 2 C 0.532 3.468 3 C -0.149 4.149 4 C 0.124 3.876 5 O -0.353 6.353 6 O -0.600 6.600 7 C 0.233 3.767 8 C -0.124 4.124 9 C -0.085 4.085 10 C -0.106 4.106 11 C -0.092 4.092 12 C -0.071 4.071 13 N -0.605 5.605 14 C 0.103 3.897 15 C -0.131 4.131 16 C -0.117 4.117 17 C 0.252 3.748 18 C 0.058 3.942 19 N -0.381 5.381 20 N -0.203 5.203 21 N -0.200 5.200 22 N -0.381 5.381 23 H 0.096 0.904 24 H 0.097 0.903 25 H 0.108 0.892 26 H 0.349 0.651 27 H 0.162 0.838 28 H 0.158 0.842 29 H 0.150 0.850 30 H 0.161 0.839 31 H 0.070 0.930 32 H 0.069 0.931 33 H 0.081 0.919 34 H 0.073 0.927 35 H 0.080 0.920 36 H 0.079 0.921 37 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.560 18.275 -6.250 26.103 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 -0.389 6.389 2 C 0.319 3.681 3 C -0.190 4.190 4 C 0.061 3.939 5 O -0.292 6.292 6 O -0.432 6.432 7 C 0.216 3.784 8 C -0.142 4.142 9 C -0.103 4.103 10 C -0.124 4.124 11 C -0.110 4.110 12 C -0.071 4.071 13 N -0.340 5.340 14 C -0.020 4.020 15 C -0.169 4.169 16 C -0.157 4.157 17 C 0.146 3.854 18 C -0.225 4.225 19 N -0.247 5.247 20 N -0.195 5.195 21 N -0.191 5.191 22 N -0.245 5.245 23 H 0.114 0.886 24 H 0.115 0.885 25 H 0.124 0.876 26 H 0.184 0.816 27 H 0.180 0.820 28 H 0.176 0.824 29 H 0.168 0.832 30 H 0.179 0.821 31 H 0.088 0.912 32 H 0.088 0.912 33 H 0.100 0.900 34 H 0.092 0.908 35 H 0.098 0.902 36 H 0.097 0.903 37 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 16.485 18.624 -5.228 25.415 hybrid contribution -0.194 -0.501 -1.235 1.347 sum 16.291 18.123 -6.463 25.211 Atomic orbital electron populations 1.90784 1.13607 1.86536 1.47987 1.19818 0.87762 0.83817 0.76703 1.22221 0.99278 0.93112 1.04362 1.20196 0.92788 0.87231 0.93724 1.94994 1.61045 1.44092 1.29020 1.93475 1.70914 1.37573 1.41198 1.31201 0.82789 0.90609 0.73766 1.21636 0.96960 0.93539 1.02055 1.21206 0.96838 1.00766 0.91451 1.21470 0.99249 0.93368 0.98295 1.21191 0.95035 0.96494 0.98290 1.22948 0.97913 0.95503 0.90776 1.48358 1.06554 1.05405 1.73696 1.22206 0.81438 0.97571 1.00821 1.22721 0.98906 0.94822 1.00444 1.22636 0.93579 0.97129 1.02309 1.19160 0.92091 0.80937 0.93227 1.25103 0.94481 1.08368 0.94541 1.74484 1.25676 1.24078 1.00421 1.77880 0.97426 1.17217 1.26941 1.77907 1.24057 1.20444 0.96713 1.74589 1.12199 1.22725 1.15019 0.88587 0.88502 0.87581 0.81559 0.82042 0.82440 0.83209 0.82149 0.91213 0.91233 0.90045 0.90811 0.90153 0.90272 0.90340 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 89. 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 -0.52 -14.18 15.28 -8.05 -0.12 -14.30 16 2 C 0.53 11.55 7.52 -10.98 -0.08 11.47 16 3 C -0.15 -2.30 4.40 -27.88 -0.12 -2.43 16 4 C 0.12 2.02 3.12 -27.97 -0.09 1.93 16 5 O -0.35 -7.24 13.97 -63.28 -0.88 -8.12 16 6 O -0.60 -11.19 18.54 -56.58 -1.05 -12.24 16 7 C 0.23 2.76 10.27 -38.81 -0.40 2.36 16 8 C -0.12 -0.91 10.09 -39.33 -0.40 -1.31 16 9 C -0.08 -0.35 10.04 -39.59 -0.40 -0.75 16 10 C -0.11 -0.45 10.04 -39.48 -0.40 -0.85 16 11 C -0.09 -0.63 10.04 -39.63 -0.40 -1.03 16 12 C -0.07 -0.78 5.56 -104.36 -0.58 -1.36 16 13 N -0.60 -12.24 3.06 -164.46 -0.50 -12.74 16 14 C 0.10 1.48 6.68 -2.65 -0.02 1.46 16 15 C -0.13 -1.69 7.07 -24.70 -0.17 -1.86 16 16 C -0.12 -2.07 6.47 -24.90 -0.16 -2.24 16 17 C 0.25 5.80 3.40 -68.11 -0.23 5.57 16 18 C 0.06 1.71 6.30 -156.73 -0.99 0.72 16 19 N -0.38 -11.86 12.43 32.44 0.40 -11.46 16 20 N -0.20 -6.79 13.47 60.35 0.81 -5.98 16 21 N -0.20 -6.80 13.47 60.35 0.81 -5.99 16 22 N -0.38 -12.50 12.43 32.44 0.40 -12.10 16 23 H 0.10 1.28 7.84 -51.93 -0.41 0.88 16 24 H 0.10 1.19 8.14 -51.93 -0.42 0.77 16 25 H 0.11 1.92 7.93 -51.93 -0.41 1.51 16 26 H 0.35 5.79 9.30 45.56 0.42 6.21 16 27 H 0.16 0.97 8.06 -52.48 -0.42 0.55 16 28 H 0.16 0.13 8.06 -52.49 -0.42 -0.29 16 29 H 0.15 0.20 8.06 -52.49 -0.42 -0.23 16 30 H 0.16 0.83 8.06 -52.48 -0.42 0.41 16 31 H 0.07 0.77 7.48 -51.93 -0.39 0.39 16 32 H 0.07 1.00 8.14 -51.93 -0.42 0.58 16 33 H 0.08 0.84 8.14 -51.93 -0.42 0.42 16 34 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 35 H 0.08 1.57 7.84 -51.93 -0.41 1.16 16 36 H 0.08 1.25 8.14 -51.93 -0.42 0.83 16 37 H 0.08 1.87 8.14 -51.93 -0.42 1.45 16 LS Contribution 325.13 15.07 4.90 4.90 Total: -1.00 -46.22 325.13 -5.08 -51.30 By element: Atomic # 1 Polarization: 20.47 SS G_CDS: -5.42 Total: 15.05 kcal Atomic # 6 Polarization: 16.11 SS G_CDS: -4.43 Total: 11.68 kcal Atomic # 7 Polarization: -50.19 SS G_CDS: 1.93 Total: -48.26 kcal Atomic # 8 Polarization: -32.61 SS G_CDS: -2.06 Total: -34.67 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -46.22 -5.08 -51.30 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. REAL300019674442.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 226.902 kcal (2) G-P(sol) polarization free energy of solvation -46.218 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 180.684 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.080 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.298 kcal (6) G-S(sol) free energy of system = (1) + (5) 175.605 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.90 seconds