Wall clock time and date at job start Mon Jan 13 2020 21:06:26 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 C 2 2 N 1.46500 * 1 3 3 C 1.46498 * 120.00141 * 2 1 4 4 C 1.50703 * 109.46826 * 90.00199 * 3 2 1 5 5 C 1.38212 * 120.00243 * 270.27565 * 4 3 2 6 6 C 1.38256 * 120.00301 * 179.97438 * 5 4 3 7 7 C 1.38214 * 119.99829 * 359.97438 * 6 5 4 8 8 C 1.38254 * 120.00301 * 359.97331 * 7 6 5 9 Xx 1.81001 * 120.00375 * 179.97438 * 8 7 6 10 9 F 7.25610 * 136.06055 * 81.65236 * 2 1 3 11 10 F 1.61000 * 89.99556 * 315.00241 * 9 8 7 12 11 F 1.60992 * 90.00052 * 135.00115 * 9 8 7 13 12 F 1.61002 * 89.99693 * 45.00105 * 9 8 7 14 13 F 1.60997 * 90.00003 * 225.00055 * 9 8 7 15 14 C 1.38219 * 119.99954 * 359.81697 * 8 7 6 16 15 C 1.34779 * 119.99914 * 180.02562 * 2 1 3 17 16 O 1.21490 * 119.99860 * 185.48029 * 16 2 1 18 17 C 1.48388 * 120.00243 * 5.48080 * 16 2 1 19 18 C 1.39245 * 119.56089 * 186.54514 * 18 16 2 20 19 C 1.38492 * 119.20923 * 179.97438 * 19 18 16 21 20 C 1.39951 * 118.34087 * 0.02562 * 20 19 18 22 21 C 1.47752 * 120.47596 * 180.02562 * 21 20 19 23 22 O 1.22254 * 120.00327 * 359.97438 * 22 21 20 24 23 O 1.22264 * 119.99757 * 179.97438 * 22 21 20 25 24 C 1.39867 * 119.04812 * 359.97438 * 21 20 19 26 25 N 1.31395 * 120.69661 * 359.73270 * 25 21 20 27 26 H 1.09006 * 109.47082 * 95.35102 * 1 2 3 28 27 H 1.09000 * 109.46854 * 215.34236 * 1 2 3 29 28 H 1.08997 * 109.46782 * 335.34517 * 1 2 3 30 29 H 1.09000 * 109.47350 * 210.00140 * 3 2 1 31 30 H 1.08997 * 109.47392 * 330.00689 * 3 2 1 32 31 H 1.08007 * 119.99454 * 359.97438 * 5 4 3 33 32 H 1.07996 * 119.99719 * 179.97438 * 6 5 4 34 33 H 1.08001 * 119.99986 * 179.97438 * 7 6 5 35 34 H 1.07994 * 120.00547 * 180.02562 * 15 8 7 36 35 H 1.08002 * 120.39259 * 359.97438 * 19 18 16 37 36 H 1.08002 * 120.83175 * 179.97438 * 20 19 18 38 37 H 1.07992 * 119.65040 * 179.97438 * 25 21 20 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7036 1.4209 5 6 1.5247 2.4969 2.0744 6 6 1.7548 2.8955 3.3781 7 6 2.9088 2.5002 4.0280 8 6 3.8327 1.7059 3.3747 9 9 6.6899 0.7310 4.9817 10 9 5.5472 2.6882 4.7760 11 9 5.1413 -0.3104 3.6752 12 9 4.4821 0.8246 5.5357 13 9 6.2063 1.5530 2.9156 14 6 3.6006 1.3038 2.0729 15 6 2.1389 -1.1672 -0.0005 16 8 3.3496 -1.1697 0.1000 17 6 1.4021 -2.4493 -0.1238 18 6 2.0893 -3.6526 0.0137 19 6 1.3943 -4.8449 -0.1022 20 6 0.0189 -4.7903 -0.3554 21 6 -0.7687 -6.0334 -0.4873 22 8 -0.2193 -7.1199 -0.3756 23 8 -1.9698 -5.9755 -0.7080 24 6 -0.5995 -3.5420 -0.4807 25 7 0.0956 -2.4338 -0.3581 26 1 -0.3633 -0.0958 -1.0232 27 1 -0.3633 -0.8383 0.5945 28 1 -0.3633 0.9340 0.4287 29 1 3.1499 1.1384 -0.5138 30 1 1.6085 2.0284 -0.5137 31 1 0.6227 2.8054 1.5666 32 1 1.0329 3.5156 3.8886 33 1 3.0889 2.8119 5.0463 34 1 4.3220 0.6829 1.5626 35 1 3.1516 -3.6559 0.2085 36 1 1.9011 -5.7931 -0.0006 37 1 -1.6602 -3.4886 -0.6765 RHF calculation, no. of doubly occupied orbitals= 68 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700689.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 21:06:26 Heat of formation + Delta-G solvation = 257.091484 kcal Electronic energy + Delta-G solvation = -34658.937083 eV Core-core repulsion = 28796.613697 eV Total energy + Delta-G solvation = -5862.323387 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 14.65 seconds Orbital eigenvalues (eV) -44.37852 -44.26091 -44.15410 -44.08378 -43.57294 -41.99946 -41.18185 -40.21017 -39.10539 -36.96087 -35.15190 -33.98502 -33.15776 -32.41780 -32.22618 -28.58311 -27.59405 -25.62264 -24.53324 -23.87776 -23.01575 -21.26704 -20.85036 -18.59432 -18.25072 -18.04326 -17.41129 -17.03242 -16.95830 -16.79739 -15.99779 -15.87069 -15.67804 -15.38567 -15.28350 -15.14540 -15.04268 -14.99841 -14.95833 -14.72808 -14.44527 -14.38279 -14.18814 -14.16149 -14.13690 -13.92229 -13.90045 -13.75977 -13.71890 -13.68618 -13.60489 -13.29056 -13.16864 -12.72685 -12.61452 -12.26029 -11.89278 -11.55864 -11.46851 -10.96652 -10.78489 -10.71649 -10.55666 -10.51373 -10.42071 -10.27110 -9.85059 -9.79790 -5.26170 -4.81586 -3.04976 -0.65904 -0.63356 -0.45948 0.09286 1.45008 1.67708 2.15089 2.53692 2.72923 2.92787 3.00968 3.41821 3.44553 3.54693 3.59453 3.71318 3.79014 3.91521 3.92197 3.96769 4.20044 4.28723 4.45214 4.45954 4.58086 4.61839 4.68080 4.79481 4.88328 4.97079 5.00780 5.16453 5.19462 5.28083 5.43689 5.62800 6.07149 6.49141 6.92532 7.74127 8.09360 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.013396 B = 0.002793 C = 0.002538 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2089.742836 B =10021.379468 C =11030.974905 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.079 3.921 2 N -0.587 5.587 3 C 0.149 3.851 4 C -0.053 4.053 5 C -0.060 4.060 6 C -0.034 4.034 7 C -0.113 4.113 8 C 0.318 3.682 9 F -0.218 7.218 10 F -0.153 7.153 11 F -0.170 7.170 12 F -0.165 7.165 13 F -0.166 7.166 14 C -0.115 4.115 15 C 0.574 3.426 16 O -0.553 6.553 17 C 0.064 3.936 18 C -0.121 4.121 19 C -0.051 4.051 20 C -0.191 4.191 21 C 0.508 3.492 22 O -0.720 6.720 23 O -0.711 6.711 24 C 0.133 3.867 25 N -0.432 5.432 26 H 0.066 0.934 27 H 0.072 0.928 28 H 0.115 0.885 29 H 0.091 0.909 30 H 0.170 0.830 31 H 0.223 0.777 32 H 0.233 0.767 33 H 0.190 0.810 34 H 0.157 0.843 35 H 0.156 0.844 36 H 0.137 0.863 37 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.543 34.151 3.491 34.333 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 C -0.062 4.062 2 N -0.318 5.318 3 C 0.028 3.972 4 C -0.055 4.055 5 C -0.077 4.077 6 C -0.050 4.050 7 C -0.130 4.130 8 C 0.314 3.686 9 F -0.218 7.218 10 F -0.152 7.152 11 F -0.169 7.169 12 F -0.163 7.163 13 F -0.165 7.165 14 C -0.134 4.134 15 C 0.361 3.639 16 O -0.431 6.431 17 C -0.074 4.074 18 C -0.142 4.142 19 C -0.076 4.076 20 C -0.195 4.195 21 C 0.346 3.654 22 O -0.638 6.638 23 O -0.628 6.628 24 C -0.026 4.026 25 N -0.145 5.145 26 H 0.085 0.915 27 H 0.091 0.909 28 H 0.133 0.867 29 H 0.110 0.890 30 H 0.187 0.813 31 H 0.240 0.760 32 H 0.250 0.750 33 H 0.207 0.793 34 H 0.174 0.826 35 H 0.174 0.826 36 H 0.155 0.845 37 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -0.578 34.650 3.378 34.820 hybrid contribution 2.392 -2.452 0.879 3.536 sum 1.813 32.198 4.257 32.529 Atomic orbital electron populations 1.22417 0.75387 1.04561 1.03848 1.47801 1.09243 1.03885 1.70838 1.20948 1.00568 0.85768 0.89892 1.20793 0.88883 0.97693 0.98098 1.22442 0.99442 0.91599 0.94196 1.22237 0.90890 0.97906 0.93994 1.22495 0.89237 0.95654 1.05623 1.27956 0.54043 1.02490 0.84079 2.00000 1.84018 1.46580 1.91164 1.99918 1.97075 1.23285 1.94928 1.99924 1.72379 1.44693 1.99876 1.99921 1.58640 1.73121 1.84664 1.99918 1.90752 1.59012 1.66806 1.22024 0.99977 1.01355 0.90014 1.17909 0.85931 0.83584 0.76481 1.90783 1.14276 1.87100 1.50955 1.21409 0.91076 0.94145 1.00808 1.22110 1.02173 0.91246 0.98653 1.21895 0.93124 0.99327 0.93296 1.23208 0.96574 0.99635 1.00124 1.17223 0.85603 0.86202 0.76328 1.90691 1.76760 1.33238 1.63118 1.90679 1.20005 1.91059 1.61084 1.23146 1.00919 0.85841 0.92688 1.68182 1.05885 1.29186 1.11204 0.91529 0.90926 0.86666 0.89031 0.81265 0.76003 0.75032 0.79343 0.82578 0.82604 0.84548 0.80665 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 252. 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 C 0.08 0.76 9.11 127.77 1.16 1.93 16 2 N -0.59 -8.19 2.86 -853.94 -2.44 -10.63 16 3 C 0.15 0.82 5.47 85.63 0.47 1.29 16 4 C -0.05 -0.28 5.46 -19.86 -0.11 -0.39 16 5 C -0.06 0.29 9.70 22.27 0.22 0.50 16 6 C -0.03 0.16 10.05 22.27 0.22 0.38 16 7 C -0.11 -0.75 8.62 22.27 0.19 -0.56 16 8 C 0.32 5.73 4.82 22.27 0.11 5.84 16 9 F -0.22 -9.48 16.66 44.97 0.75 -8.73 16 10 F -0.15 -4.68 15.31 44.97 0.69 -3.99 16 11 F -0.17 -6.61 15.31 44.97 0.69 -5.92 16 12 F -0.16 -5.44 15.32 44.97 0.69 -4.75 16 13 F -0.17 -5.83 15.31 44.97 0.69 -5.14 16 14 C -0.12 -1.82 8.13 22.27 0.18 -1.64 16 15 C 0.57 14.70 7.65 86.95 0.66 15.37 16 16 O -0.55 -16.98 15.14 -3.68 -0.06 -17.04 16 17 C 0.06 2.01 6.57 41.95 0.28 2.29 16 18 C -0.12 -4.30 9.61 22.57 0.22 -4.08 16 19 C -0.05 -2.17 9.71 22.75 0.22 -1.95 16 20 C -0.19 -9.34 5.89 -19.95 -0.12 -9.46 16 21 C 0.51 32.43 8.02 70.34 0.56 32.99 16 22 O -0.72 -50.57 17.31 17.93 0.31 -50.26 16 23 O -0.71 -48.24 17.27 17.90 0.31 -47.94 16 24 C 0.13 5.21 10.76 85.15 0.92 6.13 16 25 N -0.43 -13.41 6.14 -183.79 -1.13 -14.53 16 26 H 0.07 0.73 8.00 -2.38 -0.02 0.72 16 27 H 0.07 1.20 5.77 -2.39 -0.01 1.19 16 28 H 0.12 -0.19 8.03 -2.39 -0.02 -0.21 16 29 H 0.09 0.89 7.45 -2.39 -0.02 0.87 16 30 H 0.17 -0.92 8.02 -2.39 -0.02 -0.94 16 31 H 0.22 -3.34 8.06 -2.91 -0.02 -3.37 16 32 H 0.23 -3.36 8.06 -2.91 -0.02 -3.38 16 33 H 0.19 1.05 7.40 -2.91 -0.02 1.02 16 34 H 0.16 3.61 6.72 -2.91 -0.02 3.59 16 35 H 0.16 5.05 7.64 -2.91 -0.02 5.03 16 36 H 0.14 5.99 7.72 -2.91 -0.02 5.97 16 37 H 0.18 6.66 7.65 -2.91 -0.02 6.64 16 Total: -1.00 -108.61 346.70 5.44 -103.16 By element: Atomic # 1 Polarization: 17.37 SS G_CDS: -0.24 Total: 17.12 kcal Atomic # 6 Polarization: 43.46 SS G_CDS: 5.19 Total: 48.65 kcal Atomic # 7 Polarization: -21.60 SS G_CDS: -3.57 Total: -25.17 kcal Atomic # 8 Polarization: -115.80 SS G_CDS: 0.56 Total: -115.23 kcal Atomic # 9 Polarization: -32.04 SS G_CDS: 3.50 Total: -28.54 kcal Total: -108.61 5.44 -103.16 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. REAL300009700689.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 360.255 kcal (2) G-P(sol) polarization free energy of solvation -108.605 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 251.650 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.442 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.164 kcal (6) G-S(sol) free energy of system = (1) + (5) 257.091 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.65 seconds