Wall clock time and date at job start Wed Jan 15 2020 14:30:49 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 H 1.09001 * 109.46801 * 2 1 4 4 C 1.52997 * 109.47127 * 239.99728 * 2 1 3 5 5 N 1.46503 * 109.47014 * 184.99892 * 4 2 1 6 6 C 1.34778 * 119.99700 * 179.97438 * 5 4 2 7 7 O 1.21276 * 119.99972 * 0.02562 * 6 5 4 8 8 C 1.50695 * 119.99824 * 180.02562 * 6 5 4 9 Xx 1.81005 * 109.47392 * 180.02562 * 8 6 5 10 9 F 7.87926 * 132.12457 * 237.39128 * 2 1 3 11 10 F 1.61002 * 89.99531 * 45.00358 * 9 8 6 12 11 F 1.61002 * 89.99894 * 225.00581 * 9 8 6 13 12 F 1.60992 * 89.99871 * 135.00390 * 9 8 6 14 13 F 1.60998 * 89.99555 * 315.00406 * 9 8 6 15 14 N 1.46500 * 109.46998 * 119.99942 * 2 1 3 16 15 C 1.34773 * 119.99910 * 275.00232 * 15 2 1 17 16 O 1.21600 * 120.00400 * 359.97438 * 16 15 2 18 17 C 1.47513 * 120.00021 * 179.97438 * 16 15 2 19 18 N 1.31175 * 122.57877 * 0.28757 * 18 16 15 20 19 S 1.56199 * 108.93462 * 179.97438 * 19 18 16 21 20 N 1.69341 * 97.40046 * 359.97438 * 20 19 18 22 21 C 1.30929 * 106.29713 * 359.75113 * 21 20 19 23 22 O 1.35787 * 123.73267 * 179.97438 * 22 21 20 24 23 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 27 26 H 1.08998 * 109.47192 * 305.00392 * 4 2 1 28 27 H 1.08998 * 109.46934 * 65.00238 * 4 2 1 29 28 H 0.96997 * 120.00215 * 0.02562 * 5 4 2 30 29 H 1.08998 * 109.47446 * 300.00685 * 8 6 5 31 30 H 1.09008 * 109.46819 * 60.00695 * 8 6 5 32 31 H 0.96995 * 120.00293 * 94.99410 * 15 2 1 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 1 1.8933 1.0277 0.0000 4 6 2.0401 -0.7213 -1.2492 5 7 3.5001 -0.8264 -1.1905 6 6 4.1731 -1.4292 -2.1906 7 8 3.5699 -1.8843 -3.1393 8 6 5.6749 -1.5379 -2.1300 9 9 6.8150 -3.1493 -4.9228 10 9 5.3031 -1.4949 -4.5233 11 9 7.2534 -3.2872 -2.6924 12 9 7.4415 -1.2897 -3.7688 13 9 5.1150 -3.4924 -3.4469 14 7 2.0184 -0.6906 1.1962 15 6 2.1470 -0.0182 2.3571 16 8 1.8582 1.1617 2.4117 17 6 2.6382 -0.7137 3.5617 18 7 2.9692 -1.9830 3.5589 19 16 3.4432 -2.3864 4.9915 20 7 3.2370 -0.8735 5.7236 21 6 2.7928 -0.0707 4.7894 22 8 2.5053 1.2402 4.9957 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5139 0.8900 26 1 1.6054 -1.7198 -1.2951 27 1 1.7517 -0.1584 -2.1369 28 1 3.9825 -0.4628 -0.4316 29 1 6.1099 -0.5395 -2.0842 30 1 5.9629 -2.1008 -1.2421 31 1 2.2490 -1.6317 1.1527 RHF calculation, no. of doubly occupied orbitals= 61 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. 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 REAL300032548055.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 14:30:49 Heat of formation + Delta-G solvation = 271.480476 kcal Electronic energy + Delta-G solvation = -29405.217060 eV Core-core repulsion = 23859.184995 eV Total energy + Delta-G solvation = -5546.032066 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 337.053 amu Computer time = 5.68 seconds Orbital eigenvalues (eV) -43.32485 -43.18746 -42.87528 -42.72747 -42.23450 -40.71960 -39.67675 -37.96831 -36.45106 -34.39368 -32.77380 -31.41275 -30.35546 -29.86627 -26.35942 -25.56000 -22.11410 -21.47808 -20.47990 -19.16569 -18.32754 -17.78562 -17.17482 -16.99257 -16.42765 -16.02787 -14.91711 -14.89121 -14.57309 -14.10039 -13.98670 -13.74425 -13.65909 -13.56188 -13.40538 -13.16968 -13.10578 -13.01321 -12.87302 -12.78145 -12.70383 -12.45602 -12.28272 -12.14248 -12.07176 -12.02494 -11.52243 -11.43634 -11.29771 -11.02245 -10.62360 -10.54623 -10.49674 -10.07691 -9.82640 -9.52209 -9.12399 -9.00380 -8.58326 -7.56686 -6.50381 -4.06648 -3.60789 -2.38939 1.37102 1.39016 1.71911 2.54955 3.16863 3.26169 3.31382 3.36925 3.41703 3.46597 4.16707 4.47827 4.71713 4.96387 5.09844 5.21715 5.39210 5.46927 5.60211 5.85151 5.97950 6.09848 6.33861 6.53586 6.60793 7.00283 7.69986 8.37165 8.69531 9.30866 Molecular weight = 337.05amu Principal moments of inertia in cm(-1) A = 0.014761 B = 0.003194 C = 0.002849 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1896.484691 B = 8764.810753 C = 9825.233020 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C 0.132 3.868 3 H 0.100 0.900 4 C 0.117 3.883 5 N -0.707 5.707 6 C 0.464 3.536 7 O -0.445 6.445 8 C 0.372 3.628 9 F -0.037 7.037 10 F -0.157 7.157 11 F -0.153 7.153 12 F -0.281 7.281 13 F -0.161 7.161 14 N -0.734 5.734 15 C 0.607 3.393 16 O -0.497 6.497 17 C -0.058 4.058 18 N -0.500 5.500 19 S 0.399 5.601 20 N -0.597 5.597 21 C 0.383 3.617 22 O -0.658 6.658 23 H 0.068 0.932 24 H 0.061 0.939 25 H 0.074 0.926 26 H 0.087 0.913 27 H 0.095 0.905 28 H 0.413 0.587 29 H 0.185 0.815 30 H 0.185 0.815 31 H 0.404 0.596 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.203 -5.319 -13.490 14.667 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 -0.221 4.221 2 C 0.027 3.973 3 H 0.118 0.882 4 C -0.005 4.005 5 N -0.362 5.362 6 C 0.246 3.754 7 O -0.316 6.316 8 C 0.325 3.675 9 F -0.037 7.037 10 F -0.155 7.155 11 F -0.152 7.152 12 F -0.278 7.278 13 F -0.159 7.159 14 N -0.392 5.392 15 C 0.389 3.611 16 O -0.368 6.368 17 C -0.250 4.250 18 N -0.348 5.348 19 S 0.439 5.561 20 N -0.473 5.473 21 C 0.166 3.834 22 O -0.565 6.565 23 H 0.087 0.913 24 H 0.080 0.920 25 H 0.093 0.907 26 H 0.105 0.895 27 H 0.113 0.887 28 H 0.250 0.750 29 H 0.203 0.797 30 H 0.203 0.797 31 H 0.240 0.760 Dipole moment (debyes) X Y Z Total from point charges 2.001 -5.846 -13.263 14.631 hybrid contribution 0.129 0.522 -0.938 1.081 sum 2.130 -5.324 -14.200 15.314 Atomic orbital electron populations 1.22129 0.93651 1.02825 1.03463 1.21155 0.95462 0.97915 0.82778 0.88222 1.22039 0.76421 1.02939 0.99145 1.45796 1.08917 1.58970 1.22562 1.20285 0.88428 0.81533 0.85192 1.91029 1.66353 1.43578 1.30683 1.31085 0.91609 0.92701 0.52118 1.99967 1.66997 1.49219 1.87548 1.99907 1.57827 1.70579 1.87224 1.99955 1.51282 1.64499 1.99513 1.99927 1.96343 1.44637 1.86862 1.99927 1.25160 1.96924 1.93867 1.46046 1.69755 1.14374 1.08978 1.17067 0.77222 0.85754 0.81030 1.90836 1.47707 1.14760 1.83512 1.22841 1.13295 0.89709 0.99171 1.72072 1.16250 1.17686 1.28769 1.81570 1.57221 1.23485 0.93798 1.77575 1.42226 1.00649 1.26855 1.20872 0.84835 0.93068 0.84654 1.93955 1.67633 1.06201 1.88707 0.91325 0.91992 0.90729 0.89486 0.88674 0.74993 0.79741 0.79732 0.76044 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 155. 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 -1.53 9.48 37.16 0.35 -1.17 16 2 C 0.13 1.24 2.73 -67.93 -0.19 1.06 16 3 H 0.10 1.04 7.58 -51.93 -0.39 0.64 16 4 C 0.12 0.76 5.23 -4.04 -0.02 0.74 16 5 N -0.71 -3.64 5.39 -60.30 -0.32 -3.97 16 6 C 0.46 3.07 7.15 -10.99 -0.08 3.00 16 7 O -0.44 -5.13 12.46 5.56 0.07 -5.06 16 8 C 0.37 1.58 5.47 36.00 0.20 1.78 16 9 F -0.04 -0.62 16.66 2.25 0.04 -0.58 16 10 F -0.16 -2.31 13.71 2.25 0.03 -2.28 16 11 F -0.15 -1.91 15.88 2.25 0.04 -1.87 16 12 F -0.28 -3.86 15.87 2.25 0.04 -3.82 16 13 F -0.16 -2.32 13.71 2.25 0.03 -2.29 16 14 N -0.73 -9.35 4.51 -54.85 -0.25 -9.60 16 15 C 0.61 12.03 7.77 -12.48 -0.10 11.93 16 16 O -0.50 -11.82 15.38 -13.01 -0.20 -12.02 16 17 C -0.06 -1.34 6.69 -83.92 -0.56 -1.90 16 18 N -0.50 -9.82 10.83 24.03 0.26 -9.56 16 19 S 0.40 7.95 24.20 -107.50 -2.60 5.34 16 20 N -0.60 -15.92 12.18 28.50 0.35 -15.57 16 21 C 0.38 10.99 8.19 -17.49 -0.14 10.85 16 22 O -0.66 -22.38 17.64 -37.36 -0.66 -23.04 16 23 H 0.07 0.49 8.14 -51.93 -0.42 0.07 16 24 H 0.06 0.54 8.14 -51.93 -0.42 0.11 16 25 H 0.07 0.94 8.14 -51.93 -0.42 0.52 16 26 H 0.09 0.58 8.14 -51.93 -0.42 0.16 16 27 H 0.10 0.56 8.14 -51.93 -0.42 0.14 16 28 H 0.41 1.53 8.14 -40.82 -0.33 1.20 16 29 H 0.19 -0.04 7.65 -51.93 -0.40 -0.44 16 30 H 0.19 -0.07 7.65 -51.92 -0.40 -0.46 16 31 H 0.40 4.57 8.09 -40.82 -0.33 4.24 16 LS Contribution 310.95 15.07 4.69 4.69 Total: -1.00 -44.18 310.95 -3.00 -47.18 By element: Atomic # 1 Polarization: 10.12 SS G_CDS: -3.96 Total: 6.16 kcal Atomic # 6 Polarization: 26.81 SS G_CDS: -0.54 Total: 26.27 kcal Atomic # 7 Polarization: -38.72 SS G_CDS: 0.03 Total: -38.69 kcal Atomic # 8 Polarization: -39.32 SS G_CDS: -0.79 Total: -40.11 kcal Atomic # 9 Polarization: -11.01 SS G_CDS: 0.17 Total: -10.84 kcal Atomic # 16 Polarization: 7.95 SS G_CDS: -2.60 Total: 5.34 kcal Total LS contribution 4.69 Total: 4.69 kcal Total: -44.18 -3.00 -47.18 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. REAL300032548055.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 318.663 kcal (2) G-P(sol) polarization free energy of solvation -44.180 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 274.483 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.002 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.183 kcal (6) G-S(sol) free energy of system = (1) + (5) 271.480 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.69 seconds