Wall clock time and date at job start Mon Jan 13 2020 20:36:54 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21555 * 1 3 3 N 1.34777 * 120.00243 * 2 1 4 4 C 1.46506 * 119.99520 * 354.91298 * 3 2 1 5 5 C 1.50694 * 115.55177 * 80.43618 * 4 3 2 6 6 N 1.32100 * 126.53915 * 236.44147 * 5 4 3 7 7 N 1.28941 * 107.64803 * 179.97438 * 6 5 4 8 8 N 1.28789 * 108.89059 * 0.02562 * 7 6 5 9 9 N 1.28944 * 108.88893 * 359.74848 * 8 7 6 10 10 C 1.53005 * 117.49451 * 226.14651 * 4 3 2 11 11 C 1.52998 * 117.49759 * 294.76542 * 4 3 2 12 12 C 1.47851 * 119.99963 * 179.72547 * 2 1 3 13 13 C 1.39578 * 120.14355 * 180.28048 * 12 2 1 14 14 C 1.37958 * 119.85146 * 179.97438 * 13 12 2 15 15 C 1.38354 * 120.14568 * 0.02562 * 14 13 12 16 Xx 1.81000 * 119.85521 * 180.02562 * 15 14 13 17 16 F 7.66773 * 120.00008 * 179.71111 * 2 1 3 18 17 F 1.60993 * 90.00121 * 134.99580 * 16 15 14 19 18 F 1.60999 * 89.99966 * 314.99835 * 16 15 14 20 19 F 1.60996 * 90.00251 * 225.00074 * 16 15 14 21 20 F 1.61004 * 89.99836 * 44.99841 * 16 15 14 22 21 C 1.38357 * 120.29267 * 359.97438 * 15 14 13 23 22 C 1.37958 * 120.14684 * 359.74673 * 22 15 14 24 23 H 0.96998 * 120.00194 * 174.90731 * 3 2 1 25 24 H 1.08994 * 117.49447 * 214.98195 * 10 4 3 26 25 H 1.09001 * 117.49671 * 359.97438 * 10 4 3 27 26 H 1.09006 * 117.49536 * 0.02562 * 11 4 3 28 27 H 1.08994 * 117.49948 * 145.02557 * 11 4 3 29 28 H 1.08001 * 120.07217 * 359.94748 * 13 12 2 30 29 H 1.08001 * 119.92586 * 179.97438 * 14 13 12 31 30 H 1.08008 * 119.92789 * 180.02562 * 22 15 14 32 31 H 1.07997 * 120.07623 * 180.02562 * 23 22 15 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 1.2156 0.0000 0.0000 3 7 1.8895 1.1672 0.0000 4 6 1.1612 2.4334 -0.1125 5 6 0.5400 2.9415 1.1629 6 7 -0.7344 3.2306 1.3562 7 7 -0.8638 3.6320 2.5748 8 7 0.2892 3.6030 3.1479 9 7 1.1651 3.1779 2.3025 10 6 1.6980 3.4717 -1.0999 11 6 0.4134 2.7045 -1.4194 12 6 1.9548 -1.2804 0.0061 13 6 3.3506 -1.2839 0.0121 14 6 4.0342 -2.4821 0.0183 15 6 3.3394 -3.6786 0.0182 16 9 5.0494 -6.6404 0.0335 17 9 3.2529 -5.8121 1.1622 18 9 5.2360 -4.6801 -1.1080 19 9 3.2642 -5.8185 -1.1147 20 9 5.2246 -4.6736 1.1688 21 6 1.9559 -3.6821 0.0123 22 6 1.2600 -2.4909 0.0118 23 1 2.8566 1.1688 0.0746 24 1 1.6020 4.5225 -0.8269 25 1 2.5931 3.2127 -1.6655 26 1 0.4628 1.9405 -2.1954 27 1 -0.5278 3.2507 -1.3567 28 1 3.8941 -0.3506 0.0113 29 1 5.1142 -2.4862 0.0225 30 1 1.4194 -4.6195 0.0126 31 1 0.1800 -2.4950 0.0077 RHF calculation, no. of doubly occupied orbitals= 60 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=WATER REAL300019940442.mol2 32 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 20:36:54 Heat of formation + Delta-G solvation = 424.092385 kcal Electronic energy + Delta-G solvation = -28586.931567 eV Core-core repulsion = 23301.162675 eV Total energy + Delta-G solvation = -5285.768893 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 322.077 amu Computer time = 4.57 seconds Orbital eigenvalues (eV) -44.62044 -44.38793 -43.84640 -43.74504 -43.57511 -43.35588 -41.84055 -40.15742 -38.17386 -34.57628 -32.94844 -32.85494 -32.24230 -31.46289 -25.80173 -24.58144 -24.11769 -23.71419 -22.59381 -22.10417 -20.67935 -19.56003 -17.93033 -17.20593 -16.67614 -16.43943 -16.43593 -16.04681 -15.83290 -15.47002 -15.34128 -15.22055 -14.98750 -14.83999 -14.69863 -14.44244 -14.25021 -14.19799 -14.02494 -13.81865 -13.70584 -13.47645 -13.40693 -13.21701 -12.90568 -12.78780 -12.51180 -12.39206 -12.10928 -12.08429 -11.44133 -11.30347 -11.28413 -11.11866 -10.97575 -10.90596 -10.65767 -10.62852 -10.33821 -9.85217 -5.26615 -4.86082 -3.20076 -1.19719 -0.55930 1.19978 1.60664 2.15477 2.16057 2.18579 2.56864 2.86480 2.93350 3.04880 3.25572 3.33080 3.50698 3.90494 3.97252 4.06950 4.19924 4.27608 4.35955 4.52690 4.67194 4.72829 4.76425 4.97738 5.14227 5.25172 5.47025 5.64805 5.93589 6.32434 6.36184 7.06004 9.05577 Molecular weight = 322.08amu Principal moments of inertia in cm(-1) A = 0.024099 B = 0.003093 C = 0.003037 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1161.591698 B = 9049.736962 C = 9218.054680 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.548 6.548 2 C 0.556 3.444 3 N -0.662 5.662 4 C 0.174 3.826 5 C 0.094 3.906 6 N -0.395 5.395 7 N -0.225 5.225 8 N -0.223 5.223 9 N -0.392 5.392 10 C -0.123 4.123 11 C -0.142 4.142 12 C -0.108 4.108 13 C -0.003 4.003 14 C -0.103 4.103 15 C 0.378 3.622 16 F -0.065 7.065 17 F -0.211 7.211 18 F -0.111 7.111 19 F -0.219 7.219 20 F -0.250 7.250 21 C -0.109 4.109 22 C 0.003 3.997 23 H 0.422 0.578 24 H 0.088 0.912 25 H 0.155 0.845 26 H 0.125 0.875 27 H 0.081 0.919 28 H 0.221 0.779 29 H 0.207 0.793 30 H 0.194 0.806 31 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.395 -10.460 -13.404 20.468 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 -0.426 6.426 2 C 0.342 3.658 3 N -0.315 5.315 4 C 0.083 3.917 5 C -0.190 4.190 6 N -0.259 5.259 7 N -0.217 5.217 8 N -0.215 5.215 9 N -0.257 5.257 10 C -0.162 4.162 11 C -0.181 4.181 12 C -0.112 4.112 13 C -0.020 4.020 14 C -0.120 4.120 15 C 0.373 3.627 16 F -0.065 7.065 17 F -0.210 7.210 18 F -0.110 7.110 19 F -0.218 7.218 20 F -0.248 7.248 21 C -0.127 4.127 22 C -0.016 4.016 23 H 0.262 0.738 24 H 0.106 0.894 25 H 0.173 0.827 26 H 0.143 0.857 27 H 0.099 0.901 28 H 0.237 0.763 29 H 0.224 0.776 30 H 0.211 0.789 31 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 10.053 -10.039 -12.443 18.886 hybrid contribution 0.962 -1.526 0.048 1.804 sum 11.016 -11.565 -12.395 20.217 Atomic orbital electron populations 1.90908 1.15032 1.87413 1.49206 1.18276 0.87038 0.83816 0.76632 1.44877 1.10747 1.02685 1.73174 1.17526 1.02156 0.86904 0.85090 1.25185 0.89203 1.07842 0.96749 1.74578 1.19685 1.19967 1.11675 1.77956 1.20373 1.21917 1.01445 1.77910 0.95957 1.21058 1.26564 1.74501 1.29979 1.20337 1.00857 1.23498 0.99149 0.95983 0.97555 1.23196 0.96714 1.02879 0.95265 1.20432 0.94826 0.93543 1.02364 1.21921 0.91116 0.95734 0.93250 1.22000 1.06571 0.83294 1.00129 1.27580 0.79994 0.46111 1.08998 1.99964 1.54411 1.68225 1.83877 1.99914 1.57090 1.81948 1.82054 1.99949 1.62530 1.87565 1.60974 1.99931 1.38052 1.84967 1.98803 1.99928 1.96705 1.94998 1.33206 1.21791 0.88011 1.02125 1.00733 1.21544 1.02202 0.85105 0.92710 0.73772 0.89384 0.82711 0.85677 0.90069 0.76294 0.77611 0.78912 0.78936 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 96. 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 -0.55 -19.69 16.12 -3.89 -0.06 -19.75 16 2 C 0.56 13.74 7.67 86.79 0.67 14.40 16 3 N -0.66 -15.63 5.37 -429.15 -2.30 -17.94 16 4 C 0.17 5.87 2.15 2.86 0.01 5.87 16 5 C 0.09 4.72 7.67 138.58 1.06 5.78 16 6 N -0.40 -22.99 12.25 -51.30 -0.63 -23.61 16 7 N -0.23 -14.07 13.47 37.02 0.50 -13.57 16 8 N -0.22 -13.70 13.47 37.02 0.50 -13.20 16 9 N -0.39 -21.71 12.43 -51.30 -0.64 -22.34 16 10 C -0.12 -2.97 10.16 30.60 0.31 -2.66 16 11 C -0.14 -4.10 9.69 30.59 0.30 -3.80 16 12 C -0.11 -1.48 5.87 -20.09 -0.12 -1.59 16 13 C 0.00 -0.02 9.54 22.53 0.21 0.20 16 14 C -0.10 -0.87 8.60 22.23 0.19 -0.68 16 15 C 0.38 5.93 4.83 22.33 0.11 6.04 16 16 F -0.06 -2.18 16.66 44.97 0.75 -1.43 16 17 F -0.21 -6.48 15.30 44.97 0.69 -5.79 16 18 F -0.11 -2.76 15.29 44.97 0.69 -2.07 16 19 F -0.22 -6.18 15.30 44.97 0.69 -5.49 16 20 F -0.25 -7.29 15.30 44.97 0.69 -6.60 16 21 C -0.11 -1.38 8.60 22.23 0.19 -1.18 16 22 C 0.00 0.03 9.60 22.53 0.22 0.25 16 23 H 0.42 5.68 6.88 -92.71 -0.64 5.04 16 24 H 0.09 2.44 8.14 -2.39 -0.02 2.42 16 25 H 0.16 2.05 8.14 -2.39 -0.02 2.03 16 26 H 0.13 2.83 8.14 -2.38 -0.02 2.81 16 27 H 0.08 2.84 8.07 -2.39 -0.02 2.82 16 28 H 0.22 -0.43 6.42 -2.91 -0.02 -0.44 16 29 H 0.21 1.06 7.38 -2.91 -0.02 1.03 16 30 H 0.19 2.21 7.38 -2.91 -0.02 2.19 16 31 H 0.19 2.32 7.65 -2.91 -0.02 2.30 16 Total: -1.00 -92.19 303.56 3.21 -88.98 By element: Atomic # 1 Polarization: 20.99 SS G_CDS: -0.80 Total: 20.19 kcal Atomic # 6 Polarization: 19.47 SS G_CDS: 3.15 Total: 22.62 kcal Atomic # 7 Polarization: -88.09 SS G_CDS: -2.57 Total: -90.66 kcal Atomic # 8 Polarization: -19.69 SS G_CDS: -0.06 Total: -19.75 kcal Atomic # 9 Polarization: -24.88 SS G_CDS: 3.50 Total: -21.38 kcal Total: -92.19 3.21 -88.98 kcal The number of atoms in the molecule is 31 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. REAL300019940442.mol2 32 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 513.068 kcal (2) G-P(sol) polarization free energy of solvation -92.189 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 420.879 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.213 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -88.976 kcal (6) G-S(sol) free energy of system = (1) + (5) 424.092 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.57 seconds