Wall clock time and date at job start Wed Jan 15 2020 13:41:54 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 1.22303 * 1 3 3 O 1.22296 * 119.99752 * 2 1 4 4 C 1.47550 * 120.00023 * 179.73341 * 2 1 3 5 5 C 1.40157 * 120.10413 * 180.27833 * 4 2 1 6 6 C 1.38288 * 118.00385 * 179.97438 * 5 4 2 7 7 C 1.39589 * 118.04241 * 359.97438 * 6 5 4 8 8 N 1.38378 * 120.03533 * 180.02562 * 7 6 5 9 9 C 1.46500 * 120.00291 * 0.02562 * 8 7 6 10 10 C 1.50698 * 109.47300 * 179.97438 * 9 8 7 11 11 C 1.38209 * 119.99875 * 270.27280 * 10 9 8 12 12 C 1.38264 * 119.99841 * 179.97438 * 11 10 9 13 13 C 1.38210 * 119.99890 * 359.97438 * 12 11 10 14 14 C 1.38255 * 120.00195 * 359.97072 * 13 12 11 15 Xx 1.81000 * 119.99849 * 179.97438 * 14 13 12 16 15 F 9.07769 * 134.17750 * 219.93322 * 6 1 2 17 16 F 1.60997 * 90.00023 * 314.99875 * 15 14 13 18 17 F 1.60996 * 90.00162 * 135.00462 * 15 14 13 19 18 F 1.60996 * 90.00425 * 45.00113 * 15 14 13 20 19 F 1.61005 * 89.99931 * 225.00285 * 15 14 13 21 20 C 1.38214 * 120.00213 * 359.82004 * 14 13 12 22 21 N 1.32969 * 119.92276 * 0.02562 * 7 6 5 23 22 N 1.28366 * 122.15690 * 359.72489 * 22 7 6 24 23 H 1.08003 * 120.99612 * 359.94915 * 5 4 2 25 24 H 1.07995 * 120.98098 * 179.97438 * 6 5 4 26 25 H 0.97000 * 120.00004 * 180.02562 * 8 7 6 27 26 H 1.09002 * 109.47061 * 299.99953 * 9 8 7 28 27 H 1.08998 * 109.47283 * 59.99725 * 9 8 7 29 28 H 1.07998 * 120.00440 * 359.97438 * 11 10 9 30 29 H 1.08000 * 119.99562 * 179.97438 * 12 11 10 31 30 H 1.08004 * 119.99747 * 179.97438 * 13 12 11 32 31 H 1.07991 * 120.00129 * 179.97438 * 21 14 13 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 1.2230 0.0000 0.0000 3 8 1.8345 1.0591 0.0000 4 6 1.9608 -1.2778 0.0059 5 6 3.3623 -1.2803 0.0118 6 6 4.0094 -2.5025 0.0178 7 6 3.2277 -3.6589 0.0182 8 7 3.8323 -4.9036 0.0246 9 6 5.2935 -5.0082 0.0316 10 6 5.6931 -6.4613 0.0383 11 6 5.8654 -7.1250 1.2383 12 6 6.2315 -8.4583 1.2445 13 6 6.4247 -9.1274 0.0507 14 6 6.2512 -8.4637 -1.1497 15 9 6.7327 -10.1165 -4.1070 16 9 7.8594 -9.9866 -2.1309 17 9 5.1504 -8.6930 -3.2954 18 9 5.6644 -10.5914 -2.1482 19 9 7.3454 -8.0883 -3.2781 20 6 5.8810 -7.1321 -1.1560 21 7 1.9015 -3.5631 0.0123 22 7 1.2984 -2.4299 0.0115 23 1 3.9202 -0.3555 0.0113 24 1 5.0878 -2.5605 0.0221 25 1 3.2886 -5.7069 0.0245 26 1 5.6967 -4.5243 -0.8580 27 1 5.6886 -4.5190 0.9219 28 1 5.7141 -6.6023 2.1712 29 1 6.3666 -8.9768 2.1822 30 1 6.7111 -10.1687 0.0555 31 1 5.7460 -6.6136 -2.0936 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011087092.mol2 32 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:41:54 Heat of formation + Delta-G solvation = 302.068218 kcal Electronic energy + Delta-G solvation = -27877.321149 eV Core-core repulsion = 22553.968140 eV Total energy + Delta-G solvation = -5323.353009 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 322.071 amu Computer time = 16.29 seconds Orbital eigenvalues (eV) -44.62893 -44.36050 -43.85146 -43.74947 -43.60332 -41.88580 -41.19252 -39.41748 -37.53642 -35.09448 -33.83657 -33.77087 -32.44609 -31.13286 -27.70788 -25.61378 -24.64450 -23.97543 -22.63025 -21.22218 -19.20720 -18.26589 -18.12226 -17.44018 -17.25991 -16.37092 -16.35079 -15.77072 -15.46234 -15.41285 -15.34757 -15.24900 -15.12638 -14.91739 -14.83169 -14.39567 -14.35893 -14.26043 -14.22143 -14.17106 -14.04582 -13.98427 -13.50795 -13.42773 -13.22545 -13.19682 -12.83698 -12.54378 -12.51549 -12.10910 -11.76372 -11.13119 -11.12605 -10.77502 -10.73058 -10.50517 -10.45904 -10.36396 -9.93622 -9.06127 -5.28221 -4.87003 -2.99728 -0.68933 -0.53477 -0.03886 0.03214 1.70542 2.22409 2.45227 2.66496 2.92259 3.31583 3.34268 3.46905 3.48478 3.65151 3.75582 3.84529 3.88268 3.89932 4.23597 4.27937 4.37595 4.55189 4.61247 4.75911 4.77078 4.94155 5.09048 5.12064 5.14479 5.87382 6.43032 7.72787 7.88050 8.21701 Molecular weight = 322.07amu Principal moments of inertia in cm(-1) A = 0.023173 B = 0.002675 C = 0.002571 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1207.998988 B =10466.305663 C =10886.395370 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.524 3.476 3 O -0.711 6.711 4 C -0.067 4.067 5 C -0.049 4.049 6 C -0.162 4.162 7 C 0.341 3.659 8 N -0.700 5.700 9 C 0.156 3.844 10 C -0.045 4.045 11 C -0.055 4.055 12 C -0.033 4.033 13 C -0.105 4.105 14 C 0.341 3.659 15 F -0.076 7.076 16 F -0.114 7.114 17 F -0.216 7.216 18 F -0.249 7.249 19 F -0.222 7.222 20 C -0.106 4.106 21 N -0.346 5.346 22 N -0.202 5.202 23 H 0.160 0.840 24 H 0.207 0.793 25 H 0.414 0.586 26 H 0.098 0.902 27 H 0.136 0.864 28 H 0.210 0.790 29 H 0.229 0.771 30 H 0.187 0.813 31 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.011 -24.798 9.324 35.755 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 -0.627 6.627 2 C 0.360 3.640 3 O -0.627 6.627 4 C -0.218 4.218 5 C -0.078 4.078 6 C -0.195 4.195 7 C 0.098 3.902 8 N -0.335 5.335 9 C 0.034 3.966 10 C -0.045 4.045 11 C -0.072 4.072 12 C -0.049 4.049 13 C -0.122 4.122 14 C 0.337 3.663 15 F -0.076 7.076 16 F -0.113 7.113 17 F -0.215 7.215 18 F -0.248 7.248 19 F -0.221 7.221 20 C -0.124 4.124 21 N -0.198 5.198 22 N -0.047 5.047 23 H 0.177 0.823 24 H 0.224 0.776 25 H 0.251 0.749 26 H 0.116 0.884 27 H 0.154 0.846 28 H 0.227 0.773 29 H 0.246 0.754 30 H 0.204 0.796 31 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges 22.544 -25.143 9.346 35.039 hybrid contribution 0.823 -0.224 -2.042 2.214 sum 23.368 -25.367 7.304 35.254 Atomic orbital electron populations 1.90700 1.19307 1.90990 1.61725 1.16829 0.85707 0.85377 0.76092 1.90678 1.74144 1.34389 1.63530 1.24620 0.95726 0.97081 1.04414 1.22484 0.92723 1.01071 0.91473 1.22167 1.03399 0.89061 1.04886 1.20276 0.90795 0.88677 0.90436 1.44160 1.06389 1.03060 1.79939 1.20810 0.78382 0.90319 1.07091 1.19877 1.00781 0.95885 0.87999 1.22374 0.91003 0.94357 0.99509 1.22135 0.94970 0.93733 0.94108 1.22433 0.99901 1.05712 0.84163 1.27398 1.11306 0.81873 0.45720 1.99963 1.68368 1.69961 1.69291 1.99949 1.79676 1.43608 1.88062 1.99915 1.64786 1.72640 1.84141 1.99930 1.33612 1.95824 1.95386 1.99933 1.91260 1.44260 1.86619 1.21838 0.98731 0.89576 1.02284 1.73110 1.08353 1.17786 1.20599 1.73144 1.31724 0.94471 1.05399 0.82252 0.77639 0.74909 0.88375 0.84645 0.77300 0.75447 0.79606 0.81486 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 392. 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 -0.71 -54.28 17.80 17.77 0.32 -53.96 16 2 C 0.52 35.91 8.03 70.28 0.56 36.48 16 3 O -0.71 -50.32 17.28 17.79 0.31 -50.01 16 4 C -0.07 -3.60 6.83 41.91 0.29 -3.31 16 5 C -0.05 -1.91 9.71 22.75 0.22 -1.69 16 6 C -0.16 -4.02 9.39 22.61 0.21 -3.81 16 7 C 0.34 9.12 7.74 133.22 1.03 10.15 16 8 N -0.70 -9.26 5.70 -348.51 -1.99 -11.25 16 9 C 0.16 0.35 5.03 85.63 0.43 0.78 16 10 C -0.04 -0.01 5.25 -19.87 -0.10 -0.11 16 11 C -0.05 0.37 9.70 22.27 0.22 0.59 16 12 C -0.03 0.24 10.05 22.27 0.22 0.46 16 13 C -0.10 -0.24 8.62 22.27 0.19 -0.05 16 14 C 0.34 4.07 4.82 22.27 0.11 4.18 16 15 F -0.08 -2.63 16.68 44.97 0.75 -1.88 16 16 F -0.11 -2.75 15.31 44.97 0.69 -2.06 16 17 F -0.22 -6.83 15.31 44.97 0.69 -6.14 16 18 F -0.25 -7.04 15.32 44.97 0.69 -6.35 16 19 F -0.22 -6.36 15.31 44.97 0.69 -5.67 16 20 C -0.11 -0.84 8.28 22.27 0.18 -0.66 16 21 N -0.35 -13.89 11.55 -55.19 -0.64 -14.53 16 22 N -0.20 -10.58 11.27 -48.61 -0.55 -11.13 16 23 H 0.16 5.84 7.71 -2.91 -0.02 5.82 16 24 H 0.21 2.24 6.80 -2.91 -0.02 2.22 16 25 H 0.41 5.22 8.59 -92.71 -0.80 4.42 16 26 H 0.10 0.18 7.89 -2.39 -0.02 0.17 16 27 H 0.14 -0.55 7.89 -2.39 -0.02 -0.57 16 28 H 0.21 -2.79 8.06 -2.91 -0.02 -2.81 16 29 H 0.23 -3.62 8.06 -2.91 -0.02 -3.64 16 30 H 0.19 0.31 7.40 -2.91 -0.02 0.29 16 31 H 0.17 1.91 7.40 -2.92 -0.02 1.89 16 Total: -1.00 -115.73 304.75 3.56 -112.17 By element: Atomic # 1 Polarization: 8.76 SS G_CDS: -0.97 Total: 7.79 kcal Atomic # 6 Polarization: 39.46 SS G_CDS: 3.56 Total: 43.02 kcal Atomic # 7 Polarization: -33.73 SS G_CDS: -3.17 Total: -36.90 kcal Atomic # 8 Polarization: -104.60 SS G_CDS: 0.62 Total: -103.97 kcal Atomic # 9 Polarization: -25.61 SS G_CDS: 3.50 Total: -22.11 kcal Total: -115.73 3.56 -112.17 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. REAL300011087092.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 414.240 kcal (2) G-P(sol) polarization free energy of solvation -115.728 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 298.513 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.556 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.172 kcal (6) G-S(sol) free energy of system = (1) + (5) 302.068 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.29 seconds