Wall clock time and date at job start Mon Jan 13 2020 19:22:32 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 C 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 H 1.09002 * 109.47196 * 55.00329 * 3 2 1 5 5 C 1.53000 * 109.47341 * 295.00521 * 3 2 1 6 6 C 1.53001 * 109.46997 * 174.99904 * 3 2 1 7 7 H 1.08993 * 109.47488 * 305.00558 * 6 3 2 8 8 N 1.46498 * 109.47138 * 184.99875 * 6 3 2 9 9 S 1.65600 * 119.99962 * 145.00159 * 8 6 3 10 10 O 1.42102 * 106.40452 * 178.54340 * 9 8 6 11 11 O 1.42099 * 106.40341 * 311.46413 * 9 8 6 12 12 C 1.76195 * 107.21639 * 65.00190 * 9 8 6 13 13 C 1.38211 * 120.00434 * 270.27231 * 12 9 8 14 14 C 1.38257 * 120.00136 * 179.97438 * 13 12 9 15 15 C 1.38209 * 120.00016 * 359.97438 * 14 13 12 16 16 C 1.38254 * 120.00427 * 359.97438 * 15 14 13 17 Xx 1.80992 * 120.00161 * 179.97438 * 16 15 14 18 17 F 9.48037 * 152.84939 * 50.34770 * 3 1 2 19 18 F 1.60996 * 90.00420 * 314.99886 * 17 16 15 20 19 F 1.61001 * 89.99849 * 135.00038 * 17 16 15 21 20 F 1.61002 * 89.99900 * 45.00189 * 17 16 15 22 21 F 1.60997 * 90.00292 * 224.99626 * 17 16 15 23 22 C 1.38211 * 119.99430 * 359.81506 * 16 15 14 24 23 C 1.50704 * 109.46801 * 65.00562 * 6 3 2 25 24 O 1.21915 * 120.00217 * 89.99519 * 24 6 3 26 25 O 1.21924 * 119.99850 * 269.99525 * 24 6 3 27 26 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 28 27 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 29 28 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 30 29 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 31 30 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 32 31 H 1.09004 * 109.47031 * 180.02562 * 5 3 2 33 32 H 1.09002 * 109.46818 * 300.00038 * 5 3 2 34 33 H 1.08994 * 109.47281 * 59.99487 * 5 3 2 35 34 H 0.97003 * 120.00335 * 325.00513 * 8 6 3 36 35 H 1.07998 * 119.99348 * 359.97438 * 13 12 9 37 36 H 1.08002 * 119.99746 * 179.97438 * 14 13 12 38 37 H 1.08003 * 119.99531 * 179.97438 * 15 14 13 39 38 H 1.08004 * 120.00037 * 180.02562 * 23 16 15 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 1 1.6055 1.9815 0.8419 5 6 1.6352 2.1266 -1.3073 6 6 3.5649 1.4443 0.1257 7 1 3.8571 0.8799 1.0112 8 7 4.0434 2.8237 0.2458 9 16 5.3525 3.1659 1.2004 10 8 5.5828 4.5629 1.0801 11 8 5.1211 2.5207 2.4452 12 6 6.7474 2.3677 0.4782 13 6 7.0702 1.0747 0.8444 14 6 8.1644 0.4482 0.2773 15 6 8.9353 1.1148 -0.6563 16 6 8.6119 2.4078 -1.0236 17 9 10.5217 4.0586 -3.3309 18 9 10.9579 2.7711 -1.5061 19 9 8.2858 3.7908 -2.9854 20 9 9.6343 1.9660 -3.1747 21 9 9.6093 4.5958 -1.3168 22 6 7.5155 3.0325 -0.4598 23 6 4.1706 0.8073 -1.0984 24 8 4.4533 1.4932 -2.0659 25 8 4.3778 -0.3940 -1.1213 26 1 -0.3633 0.5138 0.8900 27 1 -0.3633 0.5138 -0.8899 28 1 -0.3633 -1.0277 -0.0005 29 1 1.8933 -0.5139 0.8900 30 1 1.8934 -0.5139 -0.8900 31 1 1.9990 3.1541 -1.3074 32 1 2.0698 1.5876 -2.1491 33 1 0.5490 2.1253 -1.3968 34 1 3.5933 3.5367 -0.2338 35 1 6.4676 0.5537 1.5737 36 1 8.4168 -0.5621 0.5638 37 1 9.7903 0.6255 -1.0990 38 1 7.2625 4.0425 -0.7470 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008091958.mol2 39 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 19:22:32 Heat of formation + Delta-G solvation = 181.423037 kcal Electronic energy + Delta-G solvation = -35434.648759 eV Core-core repulsion = 29606.769431 eV Total energy + Delta-G solvation = -5827.879328 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 26.67 seconds Orbital eigenvalues (eV) -44.07437 -41.68955 -40.77239 -40.17165 -40.12243 -40.11913 -40.06482 -39.87251 -39.17975 -38.94001 -37.83628 -36.25349 -32.97529 -32.07735 -31.18366 -29.44560 -25.60919 -24.81514 -23.84019 -23.57966 -22.14652 -21.48435 -20.36561 -19.75342 -19.23605 -19.04147 -18.88008 -17.74622 -17.47298 -17.10851 -16.26462 -16.18112 -15.86631 -15.42461 -14.75977 -14.67788 -14.39051 -14.14474 -14.02008 -13.97051 -13.95161 -13.79616 -13.72683 -13.57289 -13.44435 -13.04157 -12.78075 -12.54409 -12.45299 -12.18282 -12.12642 -11.92164 -11.59653 -11.38937 -11.08911 -11.00690 -10.85843 -10.74463 -10.52278 -10.37407 -10.11619 -10.04188 -9.76923 -9.68155 -9.30468 -8.70177 -8.57429 -5.59380 -2.84885 -2.04244 -1.08636 -0.88763 -0.46463 -0.17751 0.21071 0.52923 1.57186 1.81173 1.86635 2.14040 2.46053 2.58054 3.28978 3.37043 3.37665 3.43716 3.52364 3.76255 3.89537 3.94773 3.97517 4.18956 4.30410 4.36170 4.38397 4.46205 4.49445 4.57475 4.68966 4.78037 4.89848 5.12680 5.24866 5.29260 5.32384 5.33270 5.62017 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014381 B = 0.003960 C = 0.003746 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1946.487163 B = 7069.484858 C = 7472.939438 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C -0.150 4.150 3 C -0.081 4.081 4 H 0.268 0.732 5 C -0.207 4.207 6 C 0.221 3.779 7 H 0.320 0.680 8 N -0.900 5.900 9 S 2.697 3.303 10 O -0.918 6.918 11 O -0.847 6.847 12 C -0.684 4.684 13 C -0.029 4.029 14 C -0.071 4.071 15 C -0.101 4.101 16 C 0.392 3.608 17 F -0.277 7.277 18 F -0.590 7.590 19 F -0.589 7.589 20 F -0.592 7.592 21 F -0.593 7.593 22 C -0.052 4.052 23 C 0.516 3.484 24 O -0.263 6.263 25 O -0.227 6.227 26 H 0.083 0.917 27 H 0.059 0.941 28 H 0.060 0.940 29 H 0.132 0.868 30 H 0.075 0.925 31 H 0.090 0.910 32 H 0.063 0.937 33 H 0.125 0.875 34 H 0.475 0.525 35 H 0.265 0.735 36 H 0.230 0.770 37 H 0.122 0.878 38 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -55.446 -21.257 27.901 65.609 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 -0.215 4.215 2 C -0.188 4.188 3 C -0.100 4.100 4 H 0.282 0.718 5 C -0.264 4.264 6 C 0.085 3.915 7 H 0.334 0.666 8 N -0.666 5.666 9 S 2.782 3.218 10 O -0.908 6.908 11 O -0.836 6.836 12 C -0.766 4.766 13 C -0.047 4.047 14 C -0.089 4.089 15 C -0.119 4.119 16 C 0.381 3.619 17 F -0.277 7.277 18 F -0.587 7.587 19 F -0.584 7.584 20 F -0.590 7.590 21 F -0.591 7.591 22 C -0.072 4.072 23 C 0.316 3.684 24 O -0.150 6.150 25 O -0.114 6.114 26 H 0.102 0.898 27 H 0.078 0.922 28 H 0.079 0.921 29 H 0.150 0.850 30 H 0.093 0.907 31 H 0.109 0.891 32 H 0.082 0.918 33 H 0.143 0.857 34 H 0.322 0.678 35 H 0.281 0.719 36 H 0.246 0.754 37 H 0.140 0.860 38 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges -54.963 -21.112 28.044 65.216 hybrid contribution 2.796 1.557 -3.456 4.710 sum -52.167 -19.556 24.588 60.896 Atomic orbital electron populations 1.21862 0.92653 1.03396 1.03634 1.22222 0.98552 0.91143 1.06848 1.23721 0.77057 1.04344 1.04838 0.71764 1.22772 1.07793 1.02409 0.93420 1.29301 0.97265 0.82608 0.82319 0.66634 1.58801 1.42817 1.16117 1.48841 1.03241 0.71529 0.73747 0.73294 1.93807 1.82598 1.29843 1.84532 1.93790 1.83029 1.75910 1.30907 1.31215 1.22951 1.09583 1.12834 1.22270 0.96674 0.89728 0.95985 1.22103 0.92795 1.02720 0.91243 1.22354 1.01711 0.90736 0.97127 1.25109 0.80119 0.83651 0.72978 1.99916 1.98472 1.77527 1.51773 1.99877 1.89170 1.88265 1.81431 1.99880 1.84052 1.90945 1.83519 1.99894 1.97477 1.66600 1.95011 1.99898 1.98316 1.92167 1.68681 1.21014 0.91213 1.01743 0.93181 1.23321 0.75016 0.88022 0.82004 1.91665 1.55582 1.59256 1.08464 1.91464 1.57397 1.11414 1.51123 0.89794 0.92191 0.92117 0.84953 0.90681 0.89129 0.91779 0.85663 0.67762 0.71884 0.75357 0.85989 0.84704 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 533. 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 2.86 9.67 71.98 0.70 3.56 16 2 C -0.15 3.31 5.03 30.60 0.15 3.46 16 3 C -0.08 1.98 2.36 -10.79 -0.03 1.96 16 4 H 0.27 -9.40 8.14 -2.39 -0.02 -9.42 16 5 C -0.21 3.55 8.32 71.98 0.60 4.15 16 6 C 0.22 -3.99 2.56 44.25 0.11 -3.88 16 7 H 0.32 -10.44 7.50 -2.39 -0.02 -10.46 16 8 N -0.90 9.31 5.11 -172.53 -0.88 8.43 16 9 S 2.70 13.78 5.72 -56.49 -0.32 13.46 16 10 O -0.92 -18.15 17.28 -128.00 -2.21 -20.36 16 11 O -0.85 2.49 16.63 -128.00 -2.13 0.36 16 12 C -0.68 -15.80 5.94 22.27 0.13 -15.66 16 13 C -0.03 -0.36 9.52 22.27 0.21 -0.15 16 14 C -0.07 -1.77 10.05 22.27 0.22 -1.55 16 15 C -0.10 -5.50 8.62 22.27 0.19 -5.31 16 16 C 0.39 28.22 4.82 22.27 0.11 28.33 16 17 F -0.28 -32.87 16.66 44.97 0.75 -32.12 16 18 F -0.59 -64.89 15.31 44.97 0.69 -64.20 16 19 F -0.59 -62.35 15.31 44.97 0.69 -61.66 16 20 F -0.59 -64.04 15.32 44.97 0.69 -63.36 16 21 F -0.59 -64.69 15.31 44.97 0.69 -64.00 16 22 C -0.05 -2.72 8.10 22.27 0.18 -2.54 16 23 C 0.52 -2.00 5.54 71.24 0.39 -1.61 16 24 O -0.26 -2.50 16.58 19.07 0.32 -2.19 16 25 O -0.23 0.76 17.23 19.04 0.33 1.08 16 26 H 0.08 -1.75 8.14 -2.39 -0.02 -1.76 16 27 H 0.06 -0.97 6.56 -2.39 -0.02 -0.98 16 28 H 0.06 -0.85 8.14 -2.39 -0.02 -0.87 16 29 H 0.13 -3.70 8.14 -2.39 -0.02 -3.72 16 30 H 0.07 -1.34 7.07 -2.39 -0.02 -1.36 16 31 H 0.09 -1.61 6.73 -2.39 -0.02 -1.63 16 32 H 0.06 -0.71 6.56 -2.39 -0.02 -0.73 16 33 H 0.13 -2.39 6.56 -2.39 -0.02 -2.40 16 34 H 0.47 -7.06 7.32 -96.74 -0.71 -7.77 16 35 H 0.27 -2.57 7.62 -2.91 -0.02 -2.59 16 36 H 0.23 2.40 8.06 -2.91 -0.02 2.38 16 37 H 0.12 7.85 7.40 -2.91 -0.02 7.82 16 38 H 0.14 8.17 6.96 -2.91 -0.02 8.15 16 Total: -1.00 -299.74 347.88 0.61 -299.13 By element: Atomic # 1 Polarization: -24.37 SS G_CDS: -0.97 Total: -25.34 kcal Atomic # 6 Polarization: 7.79 SS G_CDS: 2.98 Total: 10.77 kcal Atomic # 7 Polarization: 9.31 SS G_CDS: -0.88 Total: 8.43 kcal Atomic # 8 Polarization: -17.41 SS G_CDS: -3.70 Total: -21.10 kcal Atomic # 9 Polarization: -288.85 SS G_CDS: 3.50 Total: -285.35 kcal Atomic # 16 Polarization: 13.78 SS G_CDS: -0.32 Total: 13.46 kcal Total: -299.74 0.61 -299.13 kcal The number of atoms in the molecule is 38 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. REAL300008091958.mol2 39 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 480.554 kcal (2) G-P(sol) polarization free energy of solvation -299.741 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 180.813 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -299.131 kcal (6) G-S(sol) free energy of system = (1) + (5) 181.423 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.67 seconds