Wall clock time and date at job start Tue Jan 14 2020 11:58:47 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 N 1.46498 * 109.47113 * 174.99658 * 3 2 1 5 5 C 1.34781 * 120.00367 * 179.97438 * 4 3 2 6 6 O 1.21287 * 119.99659 * 0.02562 * 5 4 3 7 7 C 1.50697 * 120.00106 * 180.02562 * 5 4 3 8 Xx 1.81002 * 109.46976 * 180.02562 * 7 5 4 9 8 F 7.87923 * 132.12547 * 2.60752 * 2 1 3 10 9 F 1.61005 * 89.99978 * 314.99994 * 8 7 5 11 10 F 1.60998 * 90.00194 * 135.00149 * 8 7 5 12 11 F 1.61003 * 90.00171 * 45.00023 * 8 7 5 13 12 F 1.60996 * 89.99711 * 225.00243 * 8 7 5 14 13 N 1.46500 * 109.46998 * 120.00051 * 2 1 3 15 14 C 1.34770 * 119.99955 * 84.99585 * 14 2 1 16 15 O 1.21279 * 120.00155 * 0.02562 * 15 14 2 17 16 C 1.50699 * 119.99961 * 180.02562 * 15 14 2 18 17 S 1.81006 * 109.47324 * 180.02562 * 17 15 14 19 18 C 1.76198 * 100.00357 * 180.02562 * 18 17 15 20 19 N 1.30186 * 125.67375 * 0.30276 * 19 18 17 21 20 N 1.40171 * 108.03171 * 180.02562 * 20 19 18 22 21 C 1.34908 * 107.40932 * 0.02562 * 21 20 19 23 22 O 1.21829 * 126.21032 * 179.97438 * 22 21 20 24 23 N 1.34794 * 107.57413 * 359.73490 * 22 21 20 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 1.09002 * 109.47223 * 295.00080 * 3 2 1 30 29 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 31 30 H 0.97004 * 120.00154 * 0.02562 * 4 3 2 32 31 H 1.09000 * 109.46985 * 300.00288 * 7 5 4 33 32 H 1.08998 * 109.46839 * 60.00494 * 7 5 4 34 33 H 0.96997 * 120.00110 * 265.00363 * 14 2 1 35 34 H 1.09002 * 109.47098 * 300.00283 * 17 15 14 36 35 H 1.08999 * 109.47446 * 60.00244 * 17 15 14 37 36 H 0.96999 * 126.29837 * 179.97438 * 21 20 19 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 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 7 3.5001 1.4442 0.1205 5 6 4.1732 2.6117 0.1414 6 8 3.5701 3.6609 0.0610 7 6 5.6751 2.6134 0.2648 8 9 6.8151 5.8378 0.2659 9 9 5.3024 4.6651 -0.9681 10 9 7.2547 3.9747 1.4978 11 9 5.1161 4.7309 1.3003 12 9 7.4409 3.9089 -0.7705 13 7 2.0184 -0.6906 1.1962 14 6 2.1470 -2.0322 1.1944 15 8 1.8589 -2.6677 0.2024 16 6 2.6487 -2.7426 2.4250 17 16 2.7104 -4.5241 2.1104 18 6 3.3120 -5.0892 3.6671 19 7 3.5930 -4.3362 4.6911 20 7 4.0409 -5.1649 5.7292 21 6 4.0120 -6.4343 5.2733 22 8 4.3327 -7.4304 5.8970 23 7 3.5588 -6.4008 4.0043 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.7517 1.9298 -0.9314 29 1 1.6055 1.9816 0.8419 30 1 3.9825 0.6051 0.1844 31 1 5.9637 2.1262 1.1961 32 1 6.1094 2.0742 -0.5771 33 1 2.2490 -0.1824 1.9895 34 1 3.6479 -2.3826 2.6705 35 1 1.9758 -2.5438 3.2592 36 1 4.3209 -4.8783 6.6126 RHF calculation, no. of doubly occupied orbitals= 67 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300024750404.mol2 37 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 11:58:47 Heat of formation + Delta-G solvation = 293.663914 kcal Electronic energy + Delta-G solvation = -32411.187122 eV Core-core repulsion = 26489.615853 eV Total energy + Delta-G solvation = -5921.571269 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 40.52 seconds Orbital eigenvalues (eV) -43.72581 -43.63772 -42.97359 -42.69690 -42.42777 -41.00637 -40.00663 -39.42645 -37.14713 -34.98172 -34.81393 -32.38137 -30.75447 -30.14883 -29.46899 -27.82309 -26.62769 -22.56660 -21.74686 -21.36963 -20.93427 -19.44359 -18.61991 -17.59132 -17.42704 -16.99096 -16.68972 -16.19039 -15.69214 -15.35831 -15.13197 -14.73980 -14.49052 -14.19529 -14.07618 -14.02657 -13.96718 -13.88744 -13.59101 -13.52776 -13.45271 -13.40893 -13.15014 -13.12209 -12.80469 -12.73607 -12.56618 -12.48037 -12.39971 -12.20871 -12.16685 -11.71767 -11.47631 -11.24378 -11.13130 -10.97440 -10.88097 -10.35535 -10.19397 -10.12414 -10.09583 -9.68542 -8.80218 -8.43710 -7.96040 -7.04863 -6.34409 -4.15582 -3.92717 -2.51733 1.17292 1.50392 1.75275 2.29142 2.74605 2.78933 3.07354 3.20596 3.28612 3.58820 3.77340 4.33473 4.41829 4.56618 4.73908 4.81882 4.89816 5.07540 5.09568 5.18552 5.20550 5.38878 5.44080 5.72393 5.91881 6.05799 6.76795 6.90125 6.94781 7.50442 7.80480 8.05930 8.42802 9.89526 10.20837 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.011298 B = 0.002129 C = 0.001874 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2477.748737 B =13149.581544 C =14934.144195 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.164 4.164 2 C 0.132 3.868 3 C 0.115 3.885 4 N -0.709 5.709 5 C 0.468 3.532 6 O -0.454 6.454 7 C 0.353 3.647 8 F 0.003 6.997 9 F -0.078 7.078 10 F -0.190 7.190 11 F -0.204 7.204 12 F -0.281 7.281 13 N -0.735 5.735 14 C 0.538 3.462 15 O -0.513 6.513 16 C -0.156 4.156 17 S 0.059 5.941 18 C 0.200 3.800 19 N -0.398 5.398 20 N -0.584 5.584 21 C 0.580 3.420 22 O -0.646 6.646 23 N -0.651 5.651 24 H 0.071 0.929 25 H 0.074 0.926 26 H 0.063 0.937 27 H 0.103 0.897 28 H 0.097 0.903 29 H 0.089 0.911 30 H 0.412 0.588 31 H 0.178 0.822 32 H 0.185 0.815 33 H 0.404 0.596 34 H 0.117 0.883 35 H 0.118 0.882 36 H 0.404 0.596 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.920 22.436 -13.511 26.353 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 -0.222 4.222 2 C 0.027 3.973 3 C -0.007 4.007 4 N -0.365 5.365 5 C 0.249 3.751 6 O -0.326 6.326 7 C 0.304 3.696 8 F 0.003 6.997 9 F -0.077 7.077 10 F -0.188 7.188 11 F -0.201 7.201 12 F -0.278 7.278 13 N -0.390 5.390 14 C 0.323 3.677 15 O -0.388 6.388 16 C -0.307 4.307 17 S 0.284 5.716 18 C -0.193 4.193 19 N -0.242 5.242 20 N -0.334 5.334 21 C 0.272 3.728 22 O -0.529 6.529 23 N -0.425 5.425 24 H 0.090 0.910 25 H 0.093 0.907 26 H 0.082 0.918 27 H 0.121 0.879 28 H 0.115 0.885 29 H 0.107 0.893 30 H 0.249 0.751 31 H 0.195 0.805 32 H 0.202 0.798 33 H 0.239 0.761 34 H 0.135 0.865 35 H 0.136 0.864 36 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges -3.789 21.708 -15.048 26.684 hybrid contribution 1.298 1.328 2.640 3.228 sum -2.491 23.036 -12.408 26.283 Atomic orbital electron populations 1.22136 0.93190 1.04066 1.02853 1.21247 0.95719 0.90311 0.90033 1.22043 0.76583 0.97172 1.04920 1.45684 1.08701 1.06984 1.75094 1.20274 0.88567 0.86059 0.80165 1.91057 1.67778 1.29464 1.44264 1.30944 0.90583 0.37586 1.10465 1.99969 1.98907 1.16942 1.83909 1.99949 1.48896 1.96634 1.62265 1.99917 1.98080 1.37065 1.83752 1.99916 1.98759 1.94789 1.26589 1.99928 1.38598 1.90400 1.98865 1.46085 1.69179 1.07042 1.16713 1.19981 0.77035 0.81866 0.88823 1.90769 1.48268 1.65316 1.34404 1.23530 1.07020 1.00330 0.99862 1.85699 1.82482 0.95989 1.07423 1.25922 1.01347 0.94381 0.97683 1.76831 1.31478 1.18336 0.97517 1.48613 1.63708 1.07568 1.13498 1.19515 0.83593 0.82966 0.86717 1.90713 1.62911 1.34671 1.64615 1.74376 1.40457 1.13761 1.13869 0.90990 0.90658 0.91757 0.87907 0.88460 0.89321 0.75149 0.80461 0.79779 0.76095 0.86524 0.86387 0.75575 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 859. 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 -0.16 -0.69 9.48 37.16 0.35 -0.33 16 2 C 0.13 0.45 2.73 -67.93 -0.19 0.26 16 3 C 0.11 0.22 5.23 -4.04 -0.02 0.19 16 4 N -0.71 -0.53 5.39 -60.29 -0.32 -0.85 16 5 C 0.47 1.56 7.15 -10.98 -0.08 1.48 16 6 O -0.45 -3.89 12.46 5.55 0.07 -3.82 16 7 C 0.35 0.59 5.47 36.00 0.20 0.79 16 8 F 0.00 0.04 16.66 2.25 0.04 0.07 16 9 F -0.08 -0.89 13.71 2.25 0.03 -0.86 16 10 F -0.19 -2.15 15.87 2.25 0.04 -2.11 16 11 F -0.20 -2.55 13.71 2.25 0.03 -2.52 16 12 F -0.28 -3.22 15.88 2.25 0.04 -3.19 16 13 N -0.73 -3.37 4.52 -53.81 -0.24 -3.61 16 14 C 0.54 5.12 7.81 -10.99 -0.09 5.04 16 15 O -0.51 -6.77 15.52 5.56 0.09 -6.69 16 16 C -0.16 -1.88 5.67 36.01 0.20 -1.67 16 17 S 0.06 1.10 21.45 -107.50 -2.31 -1.21 16 18 C 0.20 4.96 8.33 -88.20 -0.73 4.23 16 19 N -0.40 -9.56 11.98 30.71 0.37 -9.19 16 20 N -0.58 -15.22 7.39 27.70 0.20 -15.02 16 21 C 0.58 17.87 9.41 -86.78 -0.82 17.05 16 22 O -0.65 -21.68 18.06 5.07 0.09 -21.59 16 23 N -0.65 -19.51 11.63 -16.34 -0.19 -19.70 16 24 H 0.07 0.21 8.14 -51.93 -0.42 -0.21 16 25 H 0.07 0.51 8.14 -51.93 -0.42 0.09 16 26 H 0.06 0.24 8.14 -51.93 -0.42 -0.18 16 27 H 0.10 0.45 7.58 -51.93 -0.39 0.06 16 28 H 0.10 0.19 8.14 -51.93 -0.42 -0.23 16 29 H 0.09 0.20 8.14 -51.93 -0.42 -0.22 16 30 H 0.41 -0.62 8.14 -40.82 -0.33 -0.95 16 31 H 0.18 -0.46 7.65 -51.93 -0.40 -0.86 16 32 H 0.19 -0.54 7.65 -51.93 -0.40 -0.94 16 33 H 0.40 0.99 8.60 -40.82 -0.35 0.64 16 34 H 0.12 1.25 8.14 -51.91 -0.42 0.82 16 35 H 0.12 1.40 8.14 -51.92 -0.42 0.97 16 36 H 0.40 9.10 8.96 -182.54 -1.64 7.46 16 LS Contribution 351.10 15.07 5.29 5.29 Total: -1.00 -47.07 351.10 -4.42 -51.48 By element: Atomic # 1 Polarization: 12.92 SS G_CDS: -6.47 Total: 6.45 kcal Atomic # 6 Polarization: 28.22 SS G_CDS: -1.17 Total: 27.05 kcal Atomic # 7 Polarization: -48.18 SS G_CDS: -0.19 Total: -48.36 kcal Atomic # 8 Polarization: -32.34 SS G_CDS: 0.25 Total: -32.10 kcal Atomic # 9 Polarization: -8.78 SS G_CDS: 0.17 Total: -8.61 kcal Atomic # 16 Polarization: 1.10 SS G_CDS: -2.31 Total: -1.21 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -47.07 -4.42 -51.48 kcal The number of atoms in the molecule is 36 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. REAL300024750404.mol2 37 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 345.148 kcal (2) G-P(sol) polarization free energy of solvation -47.066 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 298.081 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.418 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.484 kcal (6) G-S(sol) free energy of system = (1) + (5) 293.664 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.52 seconds