Wall clock time and date at job start Mon Jan 13 2020 20:51:34 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 1.21577 * 1 3 3 N 1.34774 * 120.00506 * 2 1 4 4 C 1.39850 * 119.99953 * 354.70582 * 3 2 1 5 5 C 1.38920 * 120.04026 * 146.76390 * 4 3 2 6 6 C 1.38175 * 120.06482 * 180.02562 * 5 4 3 7 7 C 1.38138 * 120.14199 * 359.97438 * 6 5 4 8 8 C 1.38929 * 120.07654 * 0.02562 * 7 6 5 9 9 N 1.40138 * 120.03121 * 180.02562 * 8 7 6 10 10 N 1.40016 * 126.25691 * 180.02562 * 9 8 7 11 11 N 1.23648 * 109.32093 * 179.97438 * 10 9 8 12 12 N 1.40023 * 109.31344 * 359.97438 * 11 10 9 13 13 C 1.35055 * 126.26061 * 359.71004 * 9 8 7 14 14 O 1.21806 * 126.79886 * 0.02562 * 13 9 8 15 15 C 1.38709 * 119.93235 * 359.72000 * 8 7 6 16 16 C 1.47687 * 119.99691 * 179.97438 * 2 1 3 17 17 C 1.39301 * 120.10940 * 180.02562 * 16 2 1 18 18 C 1.39143 * 119.75672 * 179.97438 * 17 16 2 19 Xx 1.57003 * 120.01437 * 179.97438 * 18 17 16 20 19 O 1.41998 * 120.00042 * 0.02562 * 19 18 17 21 20 O 1.41997 * 119.99754 * 179.72052 * 19 18 17 22 21 C 1.39622 * 119.97532 * 0.25150 * 18 17 16 23 22 C 1.37907 * 120.21479 * 359.50813 * 22 18 17 24 23 C 1.38483 * 120.24310 * 0.47537 * 23 22 18 25 24 F 1.35097 * 119.98234 * 179.76490 * 24 23 22 26 25 H 0.97001 * 120.00567 * 174.71634 * 3 2 1 27 26 H 1.08004 * 119.96754 * 0.03492 * 5 4 3 28 27 H 1.07999 * 119.92946 * 179.97438 * 6 5 4 29 28 H 1.08001 * 119.96522 * 179.97438 * 7 6 5 30 29 H 1.07999 * 120.06686 * 180.28008 * 15 8 7 31 30 H 1.08004 * 120.12289 * 359.97438 * 17 16 2 32 31 H 0.96700 * 113.99905 * 179.97438 * 20 19 18 33 32 H 0.96706 * 113.99998 * 180.02562 * 21 19 18 34 33 H 1.07992 * 119.89452 * 179.72891 * 22 18 17 35 34 H 1.07991 * 119.87576 * 180.23771 * 23 22 18 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1671 0.0000 4 6 1.1951 2.3757 -0.1118 5 6 1.6662 3.5111 0.5354 6 6 0.9800 4.7054 0.4258 7 6 -0.1758 4.7746 -0.3276 8 6 -0.6523 3.6428 -0.9772 9 7 -1.8247 3.7142 -1.7417 10 7 -2.4189 2.6606 -2.4468 11 7 -3.4402 3.0704 -3.0108 12 7 -3.6113 4.4310 -2.7277 13 6 -2.5911 4.8105 -1.9282 14 8 -2.3990 5.9219 -1.4682 15 6 0.0370 2.4436 -0.8736 16 6 1.9541 -1.2790 0.0006 17 6 3.3471 -1.2818 0.0011 18 6 4.0354 -2.4911 0.0022 19 8 6.3233 -1.2761 0.0017 20 8 6.3073 -3.7355 0.0093 21 6 3.3292 -3.6956 -0.0026 22 6 1.9502 -3.6916 0.0019 23 6 1.2561 -2.4933 0.0012 24 9 -0.0949 -2.4956 0.0007 25 1 2.8567 1.1689 0.0774 26 1 2.5699 3.4603 1.1247 27 1 1.3480 5.5866 0.9301 28 1 -0.7102 5.7095 -0.4110 29 1 -0.3290 1.5635 -1.3815 30 1 3.8910 -0.3487 0.0007 31 1 7.2843 -1.3834 0.0021 32 1 7.2697 -3.6407 0.0091 33 1 3.8647 -4.6334 -0.0062 34 1 1.4096 -4.6265 0.0020 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019966993.mol2 35 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 20:51:34 Heat of formation + Delta-G solvation = 139.856785 kcal Electronic energy + Delta-G solvation = -28735.325117 eV Core-core repulsion = 24015.288966 eV Total energy + Delta-G solvation = -4720.036150 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.090 amu Computer time = 1.23 seconds Orbital eigenvalues (eV) -49.70354 -41.16701 -40.52662 -39.56943 -38.14907 -36.00230 -35.12549 -33.09998 -32.57030 -32.49303 -31.90319 -31.08789 -29.63014 -29.17634 -28.50881 -25.34083 -23.77915 -23.18661 -22.34763 -21.23308 -20.48736 -19.77375 -18.94831 -17.94594 -17.74354 -17.09545 -16.60368 -15.91282 -15.68673 -15.42795 -15.37835 -15.31175 -15.04794 -14.67595 -14.54938 -14.40615 -14.21135 -14.10331 -13.95536 -13.53719 -13.25243 -12.70596 -12.57574 -12.30463 -11.59633 -11.59437 -11.46626 -10.94659 -10.76493 -10.65071 -10.56205 -10.51727 -10.26063 -9.99800 -9.75539 -9.35880 -9.19515 -8.27673 -8.12852 -7.57444 -6.97018 -5.70493 -2.56218 -0.56254 -0.26194 1.44037 1.68275 1.92443 2.41803 2.71120 2.98228 3.23700 3.32011 3.40715 3.55029 3.60743 3.91128 4.15774 4.24948 4.49035 4.68830 4.74502 4.76464 4.98639 5.17476 5.30364 5.30799 5.48434 5.70719 5.79093 5.99267 6.20474 6.33811 6.49484 6.75348 6.83326 7.04814 7.05292 7.14230 7.23372 7.38658 7.53266 7.68169 7.86771 9.60941 10.09642 Molecular weight = 331.09amu Principal moments of inertia in cm(-1) A = 0.016839 B = 0.003174 C = 0.002789 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1662.413207 B = 8818.949039 C =10038.376577 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.471 6.471 2 C 0.556 3.444 3 N -0.658 5.658 4 C 0.152 3.848 5 C -0.176 4.176 6 C -0.076 4.076 7 C -0.162 4.162 8 C 0.223 3.777 9 N -0.455 5.455 10 N -0.098 5.098 11 N -0.045 5.045 12 N -0.513 5.513 13 C 0.557 3.443 14 O -0.608 6.608 15 C -0.145 4.145 16 C -0.129 4.129 17 C -0.052 4.052 18 C 0.292 3.708 19 O -0.649 6.649 20 O -0.657 6.657 21 C -0.053 4.053 22 C -0.119 4.119 23 C 0.180 3.820 24 F -0.084 7.084 25 H 0.409 0.591 26 H 0.122 0.878 27 H 0.129 0.871 28 H 0.156 0.844 29 H 0.145 0.855 30 H 0.181 0.819 31 H 0.339 0.661 32 H 0.337 0.663 33 H 0.185 0.815 34 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.621 -17.204 7.767 25.151 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 -0.343 6.343 2 C 0.341 3.659 3 N -0.304 5.304 4 C 0.059 3.941 5 C -0.198 4.198 6 C -0.096 4.096 7 C -0.184 4.184 8 C 0.124 3.876 9 N -0.276 5.276 10 N -0.095 5.095 11 N -0.043 5.043 12 N -0.403 5.403 13 C 0.252 3.748 14 O -0.487 6.487 15 C -0.168 4.168 16 C -0.134 4.134 17 C -0.071 4.071 18 C 0.279 3.721 19 O -0.478 6.478 20 O -0.486 6.486 21 C -0.071 4.071 22 C -0.138 4.138 23 C 0.159 3.841 24 F -0.061 7.061 25 H 0.246 0.754 26 H 0.140 0.860 27 H 0.147 0.853 28 H 0.173 0.827 29 H 0.162 0.838 30 H 0.198 0.802 31 H 0.175 0.825 32 H 0.173 0.827 33 H 0.202 0.798 34 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 13.450 -17.170 7.259 22.987 hybrid contribution 3.358 0.409 0.655 3.445 sum 16.808 -16.761 7.914 25.021 Atomic orbital electron populations 1.91035 1.11795 1.85949 1.45550 1.17553 0.87273 0.82578 0.78447 1.43163 1.10570 1.04201 1.72450 1.17225 0.94418 0.84345 0.98158 1.20657 1.02828 0.92571 1.03738 1.20712 0.94156 0.96949 0.97767 1.21588 0.97866 0.99716 0.99188 1.17537 0.85461 0.93565 0.91077 1.50209 1.22428 1.10925 1.44009 1.79636 1.07947 1.11208 1.10710 1.78952 1.07325 1.07221 1.10819 1.80503 1.25735 0.99364 1.34682 1.20593 0.83912 0.85131 0.85182 1.90670 1.77416 1.20150 1.60482 1.20731 0.96188 0.98219 1.01671 1.19994 0.89143 0.94929 1.09338 1.21468 0.89700 1.00030 0.95862 1.28376 0.44102 0.92365 1.07210 1.93474 1.23488 1.30846 1.99986 1.93480 1.23295 1.31828 1.99984 1.21528 0.90548 0.99606 0.95436 1.21171 0.89760 0.99018 1.03833 1.17980 0.79079 0.92289 0.94737 1.91757 1.25774 1.96969 1.91640 0.75362 0.85977 0.85314 0.82662 0.83769 0.80173 0.82527 0.82721 0.79759 0.79611 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.47 -7.97 13.03 5.30 0.07 -7.90 16 2 C 0.56 6.80 7.50 -12.40 -0.09 6.71 16 3 N -0.66 -7.44 5.28 -10.78 -0.06 -7.50 16 4 C 0.15 2.34 6.27 -83.74 -0.53 1.82 16 5 C -0.18 -2.44 9.96 -39.35 -0.39 -2.83 16 6 C -0.08 -1.21 10.03 -39.64 -0.40 -1.60 16 7 C -0.16 -3.38 9.40 -39.36 -0.37 -3.75 16 8 C 0.22 5.19 6.69 -83.63 -0.56 4.63 16 9 N -0.46 -12.50 3.80 -14.02 -0.05 -12.55 16 10 N -0.10 -2.68 12.85 60.35 0.78 -1.91 16 11 N -0.05 -1.29 13.66 60.35 0.82 -0.47 16 12 N -0.51 -15.87 12.93 27.78 0.36 -15.51 16 13 C 0.56 17.01 9.05 -86.42 -0.78 16.23 16 14 O -0.61 -19.05 15.32 5.09 0.08 -18.97 16 15 C -0.14 -2.90 8.27 -39.20 -0.32 -3.22 16 16 C -0.13 -1.04 5.87 -104.96 -0.62 -1.66 16 17 C -0.05 -0.34 9.23 -38.85 -0.36 -0.70 16 18 C 0.29 2.12 9.79 -38.73 -0.38 1.74 16 19 O -0.65 -8.44 17.23 -57.73 -0.99 -9.44 16 20 O -0.66 -8.36 17.23 -57.73 -0.99 -9.35 16 21 C -0.05 -0.23 9.74 -39.19 -0.38 -0.61 16 22 C -0.12 -0.40 10.00 -39.61 -0.40 -0.80 16 23 C 0.18 1.28 7.29 -38.81 -0.28 0.99 16 24 F -0.08 -0.86 15.54 2.25 0.03 -0.82 16 25 H 0.41 3.00 6.86 -40.82 -0.28 2.72 16 26 H 0.12 1.23 8.06 -52.48 -0.42 0.81 16 27 H 0.13 1.61 8.06 -52.49 -0.42 1.19 16 28 H 0.16 3.65 5.52 -52.49 -0.29 3.36 16 29 H 0.14 3.08 6.07 -52.49 -0.32 2.76 16 30 H 0.18 1.01 6.11 -52.48 -0.32 0.69 16 31 H 0.34 3.47 8.90 45.56 0.41 3.88 16 32 H 0.34 3.40 8.90 45.56 0.41 3.80 16 33 H 0.19 0.56 7.76 -52.49 -0.41 0.16 16 34 H 0.19 0.03 8.06 -52.49 -0.42 -0.40 16 LS Contribution 320.26 15.07 4.83 4.83 Total: -1.00 -40.60 320.26 -3.06 -43.66 By element: Atomic # 1 Polarization: 21.05 SS G_CDS: -2.07 Total: 18.97 kcal Atomic # 6 Polarization: 22.80 SS G_CDS: -5.86 Total: 16.95 kcal Atomic # 7 Polarization: -39.78 SS G_CDS: 1.85 Total: -37.93 kcal Atomic # 8 Polarization: -43.81 SS G_CDS: -1.84 Total: -45.65 kcal Atomic # 9 Polarization: -0.86 SS G_CDS: 0.03 Total: -0.82 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -40.60 -3.06 -43.66 kcal The number of atoms in the molecule is 34 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. REAL300019966993.mol2 35 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 183.518 kcal (2) G-P(sol) polarization free energy of solvation -40.597 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 142.921 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.064 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.661 kcal (6) G-S(sol) free energy of system = (1) + (5) 139.857 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.23 seconds