Wall clock time and date at job start Tue Jan 14 2020 11:24:37 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 1.21928 * 1 3 3 O 1.21922 * 120.00025 * 2 1 4 4 C 1.50697 * 119.99521 * 179.97438 * 2 1 3 5 5 O 1.42900 * 109.50263 * 359.93633 * 4 2 1 6 6 C 1.53045 * 109.52058 * 239.85542 * 4 2 1 7 7 C 1.53044 * 109.53758 * 178.66827 * 6 4 2 8 8 C 1.53197 * 109.31036 * 61.36453 * 7 6 4 9 9 N 1.46923 * 108.77590 * 305.36629 * 8 7 6 10 10 C 1.34774 * 120.63084 * 233.88182 * 9 8 7 11 11 O 1.21576 * 120.00487 * 174.34813 * 10 9 8 12 12 N 1.34779 * 119.99788 * 354.34889 * 10 9 8 13 13 C 1.39193 * 119.99838 * 185.56216 * 12 10 9 14 14 C 1.35157 * 120.00888 * 34.39511 * 13 12 10 15 15 C 1.40129 * 122.27629 * 179.70989 * 14 13 12 16 16 C 1.34672 * 122.50496 * 0.57605 * 15 14 13 17 17 C 1.47638 * 120.35263 * 359.72826 * 16 15 14 18 18 C 1.48118 * 117.50236 * 359.97438 * 17 16 15 19 19 N 1.32249 * 116.67164 * 179.97438 * 18 17 16 20 Xx 1.67117 * 100.49990 * 359.97438 * 19 18 17 21 20 N 1.32734 * 125.96580 * 179.97438 * 17 16 15 22 21 C 1.46930 * 118.74063 * 53.60799 * 9 8 7 23 22 H 0.96699 * 113.99842 * 60.06022 * 5 4 2 24 23 H 1.09001 * 109.45776 * 298.68690 * 6 4 2 25 24 H 1.09002 * 109.45987 * 58.66277 * 6 4 2 26 25 H 1.08994 * 109.49825 * 181.31162 * 7 6 4 27 26 H 1.08990 * 109.49635 * 301.38364 * 7 6 4 28 27 H 1.09002 * 109.58638 * 185.57802 * 8 7 6 29 28 H 1.09001 * 109.58429 * 65.15209 * 8 7 6 30 29 H 0.96998 * 120.00092 * 5.56998 * 12 10 9 31 30 H 1.08002 * 118.86297 * 359.97438 * 14 13 12 32 31 H 1.08003 * 118.74481 * 180.30636 * 15 14 13 33 32 H 1.08000 * 119.82133 * 179.74710 * 16 15 14 34 33 H 1.09008 * 109.58467 * 66.17860 * 22 9 8 35 34 H 1.09003 * 109.58407 * 186.59979 * 22 9 8 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 8 1.0446 -2.3917 0.0026 6 6 2.8557 -1.3853 1.2480 7 6 3.5958 -2.7248 1.2660 8 6 4.4952 -2.8233 0.0297 9 7 3.6760 -2.6024 -1.1698 10 6 3.6747 -3.5000 -2.1752 11 8 2.9168 -3.3587 -3.1153 12 7 4.5136 -4.5542 -2.1385 13 6 4.5954 -5.4168 -3.2279 14 6 4.4541 -4.9357 -4.4830 15 6 4.5338 -5.7598 -5.6136 16 6 4.7449 -7.0871 -5.5282 17 6 4.9091 -7.7332 -4.2109 18 6 4.8328 -6.8686 -3.0107 19 7 4.9816 -7.4643 -1.8395 20 7 5.1205 -9.0262 -3.9977 21 6 2.8536 -1.3875 -1.2499 22 1 0.4531 -2.4052 -0.7624 23 1 3.5797 -0.5706 1.2334 24 1 2.2336 -1.3025 2.1392 25 1 4.2065 -2.7910 2.1663 26 1 2.8726 -3.5401 1.2561 27 1 4.9484 -3.8136 -0.0145 28 1 5.2755 -2.0642 0.0842 29 1 5.0602 -4.7120 -1.3529 30 1 4.2779 -3.8790 -4.6196 31 1 4.4173 -5.3141 -6.5905 32 1 4.7946 -7.6820 -6.4282 33 1 3.5002 -0.5112 -1.2998 34 1 2.2238 -1.4305 -2.1385 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458632.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:24:37 Heat of formation + Delta-G solvation = 16.102823 kcal Electronic energy + Delta-G solvation = -25091.961586 eV Core-core repulsion = 21144.235490 eV Total energy + Delta-G solvation = -3947.726097 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 289.112 amu Computer time = 2.85 seconds Orbital eigenvalues (eV) -41.06576 -39.27958 -38.22292 -36.42302 -35.35677 -34.70500 -34.33663 -32.60601 -32.11592 -31.78037 -29.69251 -28.65204 -25.96386 -25.12884 -23.46790 -22.12440 -21.33351 -20.61988 -19.39219 -18.65716 -18.08575 -17.10565 -16.30181 -16.03598 -15.83267 -15.25894 -15.07255 -14.58463 -14.42903 -14.11171 -14.00867 -13.81202 -13.46923 -13.21350 -13.00676 -12.61004 -12.49821 -12.37039 -12.27463 -12.23322 -11.60965 -11.29026 -11.15559 -10.87093 -10.68267 -10.41700 -10.24773 -10.09390 -9.75588 -8.52332 -8.26991 -8.08557 -7.79890 -7.66664 -6.95458 -1.94879 -0.52068 1.36672 1.64234 2.25549 2.88020 3.23227 3.42010 3.67358 4.10451 4.26930 4.70481 4.76504 4.82797 4.93805 5.11338 5.24523 5.27978 5.38086 5.51835 5.55996 5.59386 5.70916 5.86628 5.92769 5.96107 6.04686 6.13334 6.14567 6.23145 6.29251 6.43006 6.54691 6.58780 6.71113 6.83129 6.93121 7.66190 8.33238 8.54978 10.36020 10.74325 Molecular weight = 289.11amu Principal moments of inertia in cm(-1) A = 0.029053 B = 0.004526 C = 0.004227 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 963.528509 B = 6185.566157 C = 6621.750224 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.680 6.680 2 C 0.481 3.519 3 O -0.689 6.689 4 C 0.051 3.949 5 O -0.551 6.551 6 C -0.087 4.087 7 C -0.131 4.131 8 C 0.110 3.890 9 N -0.603 5.603 10 C 0.707 3.293 11 O -0.564 6.564 12 N -0.671 5.671 13 C 0.235 3.765 14 C -0.131 4.131 15 C -0.017 4.017 16 C -0.113 4.113 17 C 0.187 3.813 18 C 0.151 3.849 19 N -0.364 5.364 20 N -0.310 5.310 21 C 0.117 3.883 22 H 0.372 0.628 23 H 0.079 0.921 24 H 0.066 0.934 25 H 0.071 0.929 26 H 0.074 0.926 27 H 0.068 0.932 28 H 0.076 0.924 29 H 0.411 0.589 30 H 0.161 0.839 31 H 0.153 0.847 32 H 0.164 0.836 33 H 0.085 0.915 34 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.318 -11.949 -10.070 20.532 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 -0.595 6.595 2 C 0.314 3.686 3 O -0.606 6.606 4 C 0.007 3.993 5 O -0.356 6.356 6 C -0.125 4.125 7 C -0.169 4.169 8 C -0.014 4.014 9 N -0.337 5.337 10 C 0.409 3.591 11 O -0.440 6.440 12 N -0.319 5.319 13 C 0.129 3.871 14 C -0.158 4.158 15 C -0.041 4.041 16 C -0.139 4.139 17 C -0.043 4.043 18 C -0.084 4.084 19 N -0.121 5.121 20 N -0.066 5.066 21 C -0.005 4.005 22 H 0.219 0.781 23 H 0.097 0.903 24 H 0.085 0.915 25 H 0.090 0.910 26 H 0.093 0.907 27 H 0.086 0.914 28 H 0.095 0.905 29 H 0.250 0.750 30 H 0.178 0.822 31 H 0.171 0.829 32 H 0.181 0.819 33 H 0.103 0.897 34 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 13.260 -13.720 -8.434 20.861 hybrid contribution -0.021 0.247 -0.382 0.456 sum 13.238 -13.473 -8.816 20.845 Atomic orbital electron populations 1.90668 1.17571 1.89779 1.61483 1.18587 0.86654 0.86220 0.77091 1.90654 1.73879 1.33786 1.62237 1.22985 0.89962 0.92653 0.93719 1.86275 1.50440 1.48873 1.50054 1.21212 0.97709 0.96205 0.97386 1.21868 0.98821 1.00085 0.96163 1.21744 0.93628 1.00588 0.85392 1.47389 1.47125 1.22277 1.16958 1.15704 0.80266 0.79346 0.83775 1.90940 1.41912 1.75821 1.35321 1.42801 1.43828 1.26032 1.19253 1.17477 1.00932 0.80822 0.87874 1.20791 1.02561 1.02778 0.89691 1.20894 0.90967 0.92644 0.99586 1.21725 1.08407 0.95590 0.88196 1.26317 0.92010 0.93159 0.92824 1.25133 1.00966 0.90619 0.91693 1.87840 0.96186 1.23503 1.04579 1.87965 1.13966 1.06736 0.97978 1.22287 0.93853 0.83878 1.00463 0.78080 0.90255 0.91483 0.91025 0.90736 0.91418 0.90534 0.74954 0.82158 0.82942 0.81866 0.89654 0.88883 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 71. 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 -0.68 -23.69 17.26 -26.63 -0.46 -24.15 16 2 C 0.48 14.99 6.78 36.00 0.24 15.24 16 3 O -0.69 -23.06 17.61 -20.23 -0.36 -23.41 16 4 C 0.05 1.21 0.92 -91.65 -0.08 1.13 16 5 O -0.55 -13.10 11.80 -55.06 -0.65 -13.75 16 6 C -0.09 -1.77 4.82 -26.68 -0.13 -1.90 16 7 C -0.13 -2.01 5.94 -26.61 -0.16 -2.16 16 8 C 0.11 1.44 6.39 -3.71 -0.02 1.41 16 9 N -0.60 -9.82 2.91 -178.49 -0.52 -10.34 16 10 C 0.71 11.12 7.98 -86.92 -0.69 10.42 16 11 O -0.56 -10.21 13.49 5.30 0.07 -10.14 16 12 N -0.67 -8.34 5.25 -12.63 -0.07 -8.41 16 13 C 0.23 2.69 6.47 -81.29 -0.53 2.17 16 14 C -0.13 -1.23 8.50 -39.97 -0.34 -1.57 16 15 C -0.02 -0.10 9.83 -40.13 -0.39 -0.50 16 16 C -0.11 -0.74 10.27 -37.01 -0.38 -1.12 16 17 C 0.19 2.03 7.36 -79.59 -0.59 1.45 16 18 C 0.15 1.87 7.34 -79.31 -0.58 1.29 16 19 N -0.36 -5.38 19.00 35.14 0.67 -4.71 16 20 N -0.31 -4.05 19.05 34.97 0.67 -3.38 16 21 C 0.12 2.39 5.32 -3.71 -0.02 2.37 16 22 H 0.37 8.52 8.86 45.56 0.40 8.92 16 23 H 0.08 1.57 8.11 -51.93 -0.42 1.15 16 24 H 0.07 1.44 8.14 -51.93 -0.42 1.01 16 25 H 0.07 0.88 8.14 -51.93 -0.42 0.46 16 26 H 0.07 1.27 7.61 -51.93 -0.40 0.87 16 27 H 0.07 0.69 5.65 -51.93 -0.29 0.40 16 28 H 0.08 0.88 8.14 -51.93 -0.42 0.45 16 29 H 0.41 4.43 6.31 -40.82 -0.26 4.18 16 30 H 0.16 1.67 6.31 -52.49 -0.33 1.34 16 31 H 0.15 0.38 8.06 -52.48 -0.42 -0.04 16 32 H 0.16 0.57 8.06 -52.49 -0.42 0.15 16 33 H 0.09 1.75 7.98 -51.92 -0.41 1.33 16 34 H 0.09 2.01 6.99 -51.93 -0.36 1.64 16 LS Contribution 292.66 15.07 4.41 4.41 Total: -1.00 -39.68 292.66 -4.10 -43.78 By element: Atomic # 1 Polarization: 26.05 SS G_CDS: -4.19 Total: 21.87 kcal Atomic # 6 Polarization: 31.91 SS G_CDS: -3.67 Total: 28.23 kcal Atomic # 7 Polarization: -27.58 SS G_CDS: 0.75 Total: -26.84 kcal Atomic # 8 Polarization: -70.06 SS G_CDS: -1.39 Total: -71.45 kcal Total LS contribution 4.41 Total: 4.41 kcal Total: -39.68 -4.10 -43.78 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. REAL300013458632.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 59.883 kcal (2) G-P(sol) polarization free energy of solvation -39.685 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 20.198 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.095 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.780 kcal (6) G-S(sol) free energy of system = (1) + (5) 16.103 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.85 seconds