Wall clock time and date at job start Mon Jan 13 2020 18:33:53 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 1.21525 * 1 3 3 C 1.48096 * 119.99715 * 2 1 4 4 C 1.39538 * 120.01937 * 144.43708 * 3 2 1 5 5 C 1.37874 * 119.97542 * 179.72047 * 4 3 2 6 6 C 1.39341 * 120.02307 * 0.55652 * 5 4 3 7 Xx 1.57000 * 119.97509 * 179.74483 * 6 5 4 8 7 O 1.42003 * 119.99623 * 179.97438 * 7 6 5 9 8 O 1.41995 * 120.00511 * 359.97199 * 7 6 5 10 9 C 1.39338 * 120.04322 * 359.71709 * 6 5 4 11 10 C 1.37877 * 120.02835 * 0.02562 * 10 6 5 12 11 N 1.34773 * 120.00204 * 180.02562 * 2 1 3 13 12 C 1.46933 * 120.62989 * 354.39150 * 12 2 1 14 13 C 1.53197 * 108.77543 * 126.36789 * 13 12 2 15 14 C 1.53041 * 109.31262 * 54.63596 * 14 13 12 16 15 C 1.50697 * 109.45830 * 178.62599 * 15 14 13 17 16 N 1.32099 * 126.53616 * 59.71376 * 16 15 14 18 17 N 1.28939 * 107.64532 * 179.86665 * 17 16 15 19 18 N 1.28783 * 108.89194 * 0.40413 * 18 17 16 20 19 N 1.28948 * 108.89353 * 359.74338 * 19 18 17 21 20 C 1.53043 * 109.52490 * 298.64147 * 15 14 13 22 21 C 1.46927 * 120.63108 * 174.36360 * 12 2 1 23 22 H 1.07999 * 120.00761 * 359.97438 * 4 3 2 24 23 H 1.07997 * 119.98958 * 180.26987 * 5 4 3 25 24 H 0.96701 * 114.00004 * 179.97438 * 8 7 6 26 25 H 0.96692 * 114.00040 * 180.02562 * 9 7 6 27 26 H 1.08005 * 119.98529 * 179.97438 * 10 6 5 28 27 H 1.07994 * 120.01575 * 180.02562 * 11 10 6 29 28 H 1.08997 * 109.58286 * 6.58026 * 13 12 2 30 29 H 1.08997 * 109.70250 * 246.22380 * 13 12 2 31 30 H 1.08994 * 109.49650 * 294.68417 * 14 13 12 32 31 H 1.09001 * 109.51791 * 174.60020 * 14 13 12 33 32 H 1.08999 * 109.45869 * 58.65312 * 15 14 13 34 33 H 1.08996 * 109.49363 * 181.31057 * 21 15 14 35 34 H 1.09003 * 109.49855 * 301.40585 * 21 15 14 36 35 H 1.08992 * 109.58993 * 353.41941 * 22 12 2 37 36 H 1.09003 * 109.58358 * 113.70443 * 22 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 1.2153 0.0000 0.0000 3 6 1.9557 1.2826 0.0000 4 6 3.1559 1.3958 0.7027 5 6 3.8474 2.5886 0.6973 6 6 3.3423 3.6842 0.0001 7 8 3.6135 6.1603 -0.7111 8 8 5.3518 5.1567 0.7102 9 6 2.1410 3.5738 -0.6972 10 6 1.4505 2.3804 -0.6975 11 7 1.8892 -1.1671 -0.0005 12 6 1.1738 -2.4447 0.1225 13 6 1.5826 -3.3528 -1.0416 14 6 3.1070 -3.4860 -1.0685 15 6 3.5108 -4.4058 -2.1918 16 7 3.2595 -4.2345 -3.4773 17 7 3.7706 -5.2338 -4.1120 18 7 4.3254 -6.0273 -3.2629 19 7 4.1787 -5.5399 -2.0781 20 6 3.7371 -2.1084 -1.2858 21 6 3.3531 -1.1863 -0.1247 22 1 3.5450 0.5481 1.2471 23 1 4.7785 2.6752 1.2375 24 1 4.1658 6.9519 -0.6526 25 1 5.7612 6.0307 0.6518 26 1 1.7501 4.4237 -1.2369 27 1 0.5197 2.2949 -1.2383 28 1 0.0991 -2.2665 0.0870 29 1 1.4341 -2.9221 1.0671 30 1 1.2389 -2.9181 -1.9802 31 1 1.1336 -4.3373 -0.9106 32 1 3.4522 -3.8977 -0.1201 33 1 4.8218 -2.2071 -1.3280 34 1 3.3731 -1.6854 -2.2221 35 1 3.7162 -0.1780 -0.3233 36 1 3.7934 -1.5576 0.8007 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300020185608.mol2 37 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 18:33:53 Heat of formation + Delta-G solvation = 166.318293 kcal Electronic energy + Delta-G solvation = -24245.114518 eV Core-core repulsion = 20387.965175 eV Total energy + Delta-G solvation = -3857.149342 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.131 amu Computer time = 0.78 seconds Orbital eigenvalues (eV) -41.31119 -41.04454 -39.24940 -37.52574 -33.84472 -32.33095 -32.26787 -31.93532 -31.64992 -30.68932 -30.58018 -29.08050 -25.79774 -24.03499 -23.61175 -22.91504 -21.49942 -20.66887 -20.02025 -19.06793 -17.80414 -16.85524 -16.09551 -15.82642 -15.38206 -15.31054 -14.76326 -14.62589 -14.52184 -14.28757 -14.09504 -13.90862 -13.80770 -13.63814 -13.25929 -12.97723 -12.47816 -12.23980 -12.07232 -11.22043 -11.10983 -10.73665 -10.55778 -10.45572 -10.35975 -10.30609 -10.15312 -9.98202 -9.86181 -9.14670 -9.02194 -8.78876 -8.37465 -8.36689 -7.68326 -5.50577 -2.30018 -0.25663 0.14677 2.05311 2.48904 2.82113 3.53552 3.74188 3.77738 4.01980 4.06901 4.23716 4.51862 4.59671 4.71040 4.88207 4.93685 4.99026 5.07521 5.12268 5.17660 5.26815 5.34736 5.44559 5.49528 5.54151 5.68813 5.89184 5.94922 6.08271 6.14832 6.34167 6.57123 6.62138 7.03746 7.26841 7.45007 7.48234 7.70815 7.97700 8.06707 8.57949 11.33880 Molecular weight = 289.13amu Principal moments of inertia in cm(-1) A = 0.021263 B = 0.003839 C = 0.003541 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1316.508647 B = 7292.067544 C = 7905.883056 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.526 6.526 2 C 0.561 3.439 3 C -0.115 4.115 4 C -0.050 4.050 5 C -0.114 4.114 6 C 0.338 3.662 7 O -0.670 6.670 8 O -0.670 6.670 9 C -0.112 4.112 10 C -0.021 4.021 11 N -0.594 5.594 12 C 0.114 3.886 13 C -0.121 4.121 14 C 0.032 3.968 15 C 0.057 3.943 16 N -0.385 5.385 17 N -0.199 5.199 18 N -0.199 5.199 19 N -0.391 5.391 20 C -0.121 4.121 21 C 0.089 3.911 22 H 0.178 0.822 23 H 0.180 0.820 24 H 0.334 0.666 25 H 0.334 0.666 26 H 0.179 0.821 27 H 0.177 0.823 28 H 0.095 0.905 29 H 0.074 0.926 30 H 0.075 0.925 31 H 0.075 0.925 32 H 0.076 0.924 33 H 0.076 0.924 34 H 0.076 0.924 35 H 0.091 0.909 36 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.368 15.460 11.916 20.002 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 -0.403 6.403 2 C 0.348 3.652 3 C -0.118 4.118 4 C -0.068 4.068 5 C -0.132 4.132 6 C 0.327 3.673 7 O -0.499 6.499 8 O -0.499 6.499 9 C -0.130 4.130 10 C -0.039 4.039 11 N -0.326 5.326 12 C -0.008 4.008 13 C -0.160 4.160 14 C 0.010 3.990 15 C -0.225 4.225 16 N -0.250 5.250 17 N -0.190 5.190 18 N -0.191 5.191 19 N -0.255 5.255 20 C -0.160 4.160 21 C -0.033 4.033 22 H 0.195 0.805 23 H 0.197 0.803 24 H 0.169 0.831 25 H 0.169 0.831 26 H 0.196 0.804 27 H 0.194 0.806 28 H 0.113 0.887 29 H 0.092 0.908 30 H 0.093 0.907 31 H 0.093 0.907 32 H 0.095 0.905 33 H 0.095 0.905 34 H 0.095 0.905 35 H 0.109 0.891 36 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges -5.456 13.432 11.077 18.245 hybrid contribution 1.154 2.445 0.529 2.756 sum -4.302 15.878 11.606 20.132 Atomic orbital electron populations 1.90827 1.12769 1.86759 1.49977 1.17890 0.86933 0.82887 0.77486 1.20514 0.95769 0.95963 0.99571 1.21738 0.92341 0.94440 0.98311 1.21606 1.04240 0.86793 1.00515 1.28784 0.82578 0.56015 0.99911 1.93495 1.46464 1.32125 1.77848 1.93490 1.48450 1.30229 1.77697 1.21634 0.91422 0.99653 1.00294 1.21322 0.99153 0.86692 0.96763 1.48069 1.08020 1.05948 1.70595 1.21809 0.98028 0.81883 0.99048 1.21904 0.96186 0.99476 0.98421 1.18887 0.93803 0.91623 0.94722 1.25053 1.06568 0.97397 0.93472 1.74573 1.23975 1.22270 1.04161 1.77953 1.13813 1.00344 1.26940 1.77949 1.21703 1.25169 0.94238 1.74628 1.20696 1.10198 1.20023 1.21904 1.01401 0.94865 0.97876 1.22419 0.79063 1.01567 1.00246 0.80496 0.80313 0.83125 0.83105 0.80356 0.80615 0.88700 0.90777 0.90675 0.90675 0.90536 0.90518 0.90550 0.89145 0.90182 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 -7.25 16.24 5.34 0.09 -7.17 16 2 C 0.56 5.99 7.39 -12.22 -0.09 5.90 16 3 C -0.12 -0.87 5.30 -104.89 -0.56 -1.43 16 4 C -0.05 -0.28 7.34 -39.23 -0.29 -0.57 16 5 C -0.11 -0.76 9.74 -39.30 -0.38 -1.14 16 6 C 0.34 3.14 9.79 -38.76 -0.38 2.76 16 7 O -0.67 -10.36 17.23 -57.73 -0.99 -11.36 16 8 O -0.67 -10.29 17.23 -57.73 -0.99 -11.28 16 9 C -0.11 -0.81 9.74 -39.30 -0.38 -1.19 16 10 C -0.02 -0.14 9.60 -39.23 -0.38 -0.52 16 11 N -0.59 -6.30 2.97 -173.80 -0.52 -6.82 16 12 C 0.11 1.33 6.44 -3.70 -0.02 1.31 16 13 C -0.12 -1.89 5.34 -26.61 -0.14 -2.04 16 14 C 0.03 0.57 2.62 -91.73 -0.24 0.32 16 15 C 0.06 1.46 6.87 -156.73 -1.08 0.38 16 16 N -0.39 -10.92 12.43 32.43 0.40 -10.52 16 17 N -0.20 -6.13 13.47 60.35 0.81 -5.32 16 18 N -0.20 -6.16 13.47 60.35 0.81 -5.34 16 19 N -0.39 -11.26 12.43 32.43 0.40 -10.86 16 20 C -0.12 -1.75 5.34 -26.62 -0.14 -1.89 16 21 C 0.09 0.82 4.78 -3.73 -0.02 0.80 16 22 H 0.18 0.61 6.05 -52.49 -0.32 0.29 16 23 H 0.18 1.09 7.75 -52.49 -0.41 0.68 16 24 H 0.33 4.23 8.90 45.56 0.41 4.63 16 25 H 0.33 4.21 8.90 45.56 0.41 4.62 16 26 H 0.18 1.20 7.75 -52.48 -0.41 0.79 16 27 H 0.18 0.97 8.00 -52.49 -0.42 0.55 16 28 H 0.09 1.15 7.00 -51.93 -0.36 0.79 16 29 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 30 H 0.07 1.33 8.14 -51.93 -0.42 0.91 16 31 H 0.07 1.23 8.14 -51.93 -0.42 0.81 16 32 H 0.08 1.28 8.14 -51.93 -0.42 0.86 16 33 H 0.08 1.14 8.14 -51.93 -0.42 0.72 16 34 H 0.08 1.25 8.14 -51.93 -0.42 0.83 16 35 H 0.09 0.63 4.45 -51.93 -0.23 0.40 16 36 H 0.08 0.56 8.05 -51.93 -0.42 0.15 16 LS Contribution 311.45 15.07 4.69 4.69 Total: -1.00 -40.27 311.45 -3.68 -43.95 By element: Atomic # 1 Polarization: 21.61 SS G_CDS: -4.29 Total: 17.32 kcal Atomic # 6 Polarization: 6.79 SS G_CDS: -4.10 Total: 2.70 kcal Atomic # 7 Polarization: -40.77 SS G_CDS: 1.92 Total: -38.85 kcal Atomic # 8 Polarization: -27.91 SS G_CDS: -1.90 Total: -29.81 kcal Total LS contribution 4.69 Total: 4.69 kcal Total: -40.27 -3.68 -43.95 kcal The number of atoms in the molecule is 36 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. REAL300020185608.mol2 37 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 210.270 kcal (2) G-P(sol) polarization free energy of solvation -40.271 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.999 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.681 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.951 kcal (6) G-S(sol) free energy of system = (1) + (5) 166.318 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.79 seconds