Wall clock time and date at job start Wed Jan 15 2020 14:08:58 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 1.46494 * 109.47140 * 295.00115 * 3 2 1 5 5 C 1.34779 * 119.99805 * 180.02562 * 4 3 2 6 6 O 1.21281 * 120.00027 * 359.97438 * 5 4 3 7 7 C 1.50702 * 120.00010 * 179.97438 * 5 4 3 8 Xx 1.80999 * 109.47273 * 179.97438 * 7 5 4 9 8 F 7.87926 * 98.81576 * 339.21821 * 2 1 3 10 9 F 1.61001 * 89.99650 * 45.00397 * 8 7 5 11 10 F 1.60991 * 90.00179 * 225.00082 * 8 7 5 12 11 F 1.61005 * 89.99733 * 135.00219 * 8 7 5 13 12 F 1.60999 * 89.99979 * 315.00255 * 8 7 5 14 13 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 15 14 N 1.46500 * 109.47177 * 65.00225 * 14 2 1 16 15 C 1.34778 * 120.00010 * 179.97438 * 15 14 2 17 16 O 1.21595 * 120.00019 * 359.97438 * 16 15 14 18 17 C 1.47512 * 119.99790 * 179.97438 * 16 15 14 19 18 N 1.31170 * 122.58401 * 0.28840 * 18 16 15 20 19 S 1.56189 * 108.94175 * 179.97438 * 19 18 16 21 20 N 1.69346 * 97.39636 * 0.02562 * 20 19 18 22 21 C 1.30919 * 106.30012 * 359.74768 * 21 20 19 23 22 O 1.35792 * 123.74180 * 180.02562 * 22 21 20 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 28 27 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 29 28 H 1.09001 * 109.46992 * 174.99449 * 3 2 1 30 29 H 0.96995 * 120.00545 * 359.97438 * 4 3 2 31 30 H 1.08998 * 109.47412 * 299.99920 * 7 5 4 32 31 H 1.09000 * 109.46806 * 60.00055 * 7 5 4 33 32 H 1.09000 * 109.46738 * 184.99930 * 14 2 1 34 33 H 1.08994 * 109.47465 * 305.00017 * 14 2 1 35 34 H 0.97003 * 120.00376 * 359.97438 * 15 14 2 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 1.6525 2.0974 -1.2517 5 6 1.9965 3.3813 -1.4751 6 8 2.6266 3.9944 -0.6396 7 6 1.5984 4.0549 -2.7630 8 9 2.7376 7.2796 -2.7626 9 9 3.6278 5.2572 -2.2118 10 9 0.7755 6.2656 -3.3142 11 9 2.7213 5.5777 -4.2757 12 9 1.6819 5.9451 -1.2503 13 6 2.0399 -0.7212 1.2493 14 7 1.6524 -2.1328 1.1906 15 6 1.9963 -2.9682 2.1908 16 8 2.6286 -2.5504 3.1416 17 6 1.6055 -4.3894 2.1319 18 7 0.9285 -4.8949 1.1285 19 16 0.6903 -6.4158 1.3927 20 7 1.4849 -6.5049 2.8855 21 6 1.9319 -5.3002 3.1363 22 8 2.6291 -4.9720 4.2543 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 -0.8900 27 1 1.6055 1.9816 0.8419 28 1 3.1264 1.4437 0.0897 29 1 1.1490 1.6070 -1.9201 30 1 2.0330 3.5156 -3.6047 31 1 0.5121 4.0540 -2.8528 32 1 3.1263 -0.6443 1.2952 33 1 1.6053 -0.2618 2.1370 34 1 1.1482 -2.4663 0.4319 RHF calculation, no. of doubly occupied orbitals= 64 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 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 REAL300032389208.mol2 35 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 14:08:58 Heat of formation + Delta-G solvation = 266.601690 kcal Electronic energy + Delta-G solvation = -30332.355245 eV Core-core repulsion = 24630.574000 eV Total energy + Delta-G solvation = -5701.781245 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 10.39 seconds Orbital eigenvalues (eV) -43.73170 -43.64007 -42.93421 -42.70770 -42.39452 -40.82277 -39.54654 -37.98007 -37.00732 -34.96465 -33.00932 -32.20689 -30.54688 -29.91885 -27.41485 -26.38943 -24.49624 -21.80120 -21.01165 -20.51667 -18.99753 -18.39194 -17.60861 -17.20841 -17.03638 -16.56386 -15.84435 -15.40956 -14.93815 -14.74350 -14.49988 -14.41648 -14.06038 -14.00578 -13.90186 -13.63084 -13.39354 -13.38023 -13.26275 -13.14751 -13.09897 -12.77988 -12.73157 -12.52444 -12.46196 -12.19113 -12.15010 -11.76949 -11.56552 -11.46065 -11.39553 -11.33477 -11.11709 -10.91377 -10.44545 -10.39380 -10.17000 -10.08688 -9.39781 -9.02329 -8.74985 -8.47217 -7.46624 -6.39739 -4.14326 -3.92459 -2.50670 1.24785 1.51079 1.56967 2.65861 3.09307 3.17644 3.27703 3.32491 3.54644 3.55854 4.22483 4.29311 4.37225 4.60536 4.87690 5.06592 5.10674 5.21549 5.29448 5.46729 5.61364 5.65416 5.84180 5.91994 6.09184 6.16919 6.66724 6.76672 6.86793 7.87955 8.47690 8.86779 9.40869 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.029666 B = 0.001779 C = 0.001728 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 943.625603 B =15732.177428 C =16196.954818 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.115 4.115 3 C 0.128 3.872 4 N -0.704 5.704 5 C 0.464 3.536 6 O -0.452 6.452 7 C 0.356 3.644 8 F 0.004 6.996 9 F -0.072 7.072 10 F -0.200 7.200 11 F -0.288 7.288 12 F -0.199 7.199 13 C 0.130 3.870 14 N -0.730 5.730 15 C 0.605 3.395 16 O -0.501 6.501 17 C -0.053 4.053 18 N -0.500 5.500 19 S 0.391 5.609 20 N -0.597 5.597 21 C 0.383 3.617 22 O -0.658 6.658 23 H 0.054 0.946 24 H 0.068 0.932 25 H 0.064 0.936 26 H 0.090 0.910 27 H 0.087 0.913 28 H 0.087 0.913 29 H 0.408 0.592 30 H 0.183 0.817 31 H 0.176 0.824 32 H 0.071 0.929 33 H 0.071 0.929 34 H 0.403 0.597 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.891 15.710 -19.917 26.287 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 -0.211 4.211 2 C -0.134 4.134 3 C 0.006 3.994 4 N -0.359 5.359 5 C 0.245 3.755 6 O -0.323 6.323 7 C 0.307 3.693 8 F 0.004 6.996 9 F -0.071 7.071 10 F -0.199 7.199 11 F -0.285 7.285 12 F -0.196 7.196 13 C 0.005 3.995 14 N -0.387 5.387 15 C 0.387 3.613 16 O -0.372 6.372 17 C -0.245 4.245 18 N -0.347 5.347 19 S 0.430 5.570 20 N -0.473 5.473 21 C 0.166 3.834 22 O -0.565 6.565 23 H 0.073 0.927 24 H 0.087 0.913 25 H 0.083 0.917 26 H 0.108 0.892 27 H 0.105 0.895 28 H 0.105 0.895 29 H 0.244 0.756 30 H 0.201 0.799 31 H 0.193 0.807 32 H 0.089 0.911 33 H 0.090 0.910 34 H 0.238 0.762 Dipole moment (debyes) X Y Z Total from point charges -6.548 15.187 -19.048 25.226 hybrid contribution 0.334 1.510 -0.177 1.556 sum -6.213 16.697 -19.224 26.210 Atomic orbital electron populations 1.21938 0.93691 1.03310 1.02137 1.21629 0.97397 0.94106 1.00306 1.21645 1.01649 0.91871 0.84225 1.45696 1.58056 1.09644 1.22549 1.20277 0.83110 0.83314 0.88783 1.91070 1.35802 1.61807 1.43619 1.30924 0.99784 0.38224 1.00352 1.99969 1.43195 1.62002 1.94394 1.99949 1.85722 1.99269 1.22194 1.99916 1.52204 1.70938 1.96830 1.99927 1.92046 1.97783 1.38697 1.99916 1.51806 1.87087 1.80764 1.21108 1.00383 0.81599 0.96402 1.45776 1.59818 1.08374 1.24737 1.17028 0.79045 0.83336 0.81881 1.90826 1.38019 1.75938 1.32466 1.22875 1.08039 0.98043 0.95570 1.72064 1.17441 1.15873 1.29289 1.81481 1.52533 1.03075 1.19890 1.77557 1.33111 1.24308 1.12338 1.20867 0.86895 0.84529 0.91136 1.93950 1.51428 1.84608 1.26506 0.92699 0.91266 0.91658 0.89204 0.89486 0.89492 0.75552 0.79933 0.80714 0.91111 0.91042 0.76178 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 247. 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 -0.15 -0.74 8.94 37.16 0.33 -0.40 16 2 C -0.12 -0.62 2.46 -90.62 -0.22 -0.84 16 3 C 0.13 0.59 5.06 -4.05 -0.02 0.57 16 4 N -0.70 -1.08 5.28 -60.30 -0.32 -1.40 16 5 C 0.46 1.91 7.15 -10.98 -0.08 1.83 16 6 O -0.45 -4.54 12.46 5.56 0.07 -4.47 16 7 C 0.36 0.51 5.47 36.01 0.20 0.70 16 8 F 0.00 0.06 16.66 2.25 0.04 0.10 16 9 F -0.07 -0.87 13.71 2.25 0.03 -0.84 16 10 F -0.20 -2.19 15.87 2.25 0.04 -2.15 16 11 F -0.29 -3.26 15.88 2.25 0.04 -3.23 16 12 F -0.20 -2.58 13.71 2.25 0.03 -2.55 16 13 C 0.13 1.42 5.06 -4.04 -0.02 1.40 16 14 N -0.73 -11.05 5.28 -61.36 -0.32 -11.38 16 15 C 0.61 13.68 7.81 -12.48 -0.10 13.58 16 16 O -0.50 -13.40 15.72 -13.01 -0.20 -13.61 16 17 C -0.05 -1.33 6.69 -83.92 -0.56 -1.89 16 18 N -0.50 -10.69 10.83 24.03 0.26 -10.43 16 19 S 0.39 8.27 24.20 -107.50 -2.60 5.67 16 20 N -0.60 -16.75 12.18 28.50 0.35 -16.40 16 21 C 0.38 11.68 8.19 -17.49 -0.14 11.54 16 22 O -0.66 -23.54 17.64 -37.38 -0.66 -24.20 16 23 H 0.05 0.10 7.18 -51.93 -0.37 -0.27 16 24 H 0.07 0.45 7.18 -51.93 -0.37 0.07 16 25 H 0.06 0.38 8.14 -51.93 -0.42 -0.04 16 26 H 0.09 0.37 8.14 -51.93 -0.42 -0.06 16 27 H 0.09 0.50 8.14 -51.93 -0.42 0.07 16 28 H 0.09 0.49 8.14 -51.93 -0.42 0.07 16 29 H 0.41 -0.99 7.66 -40.82 -0.31 -1.30 16 30 H 0.18 -0.64 7.65 -51.93 -0.40 -1.03 16 31 H 0.18 -0.59 7.65 -51.93 -0.40 -0.99 16 32 H 0.07 0.83 8.14 -51.93 -0.42 0.40 16 33 H 0.07 0.85 8.14 -51.93 -0.42 0.42 16 34 H 0.40 5.24 7.14 -40.82 -0.29 4.95 16 LS Contribution 329.56 15.07 4.97 4.97 Total: -1.00 -47.54 329.56 -3.59 -51.13 By element: Atomic # 1 Polarization: 6.98 SS G_CDS: -4.68 Total: 2.30 kcal Atomic # 6 Polarization: 27.10 SS G_CDS: -0.62 Total: 26.49 kcal Atomic # 7 Polarization: -39.58 SS G_CDS: -0.04 Total: -39.61 kcal Atomic # 8 Polarization: -41.48 SS G_CDS: -0.79 Total: -42.28 kcal Atomic # 9 Polarization: -8.84 SS G_CDS: 0.17 Total: -8.67 kcal Atomic # 16 Polarization: 8.27 SS G_CDS: -2.60 Total: 5.67 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -47.54 -3.59 -51.13 kcal The number of atoms in the molecule is 34 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. REAL300032389208.mol2 35 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 317.736 kcal (2) G-P(sol) polarization free energy of solvation -47.543 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 270.193 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.591 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.134 kcal (6) G-S(sol) free energy of system = (1) + (5) 266.602 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.39 seconds