Wall clock time and date at job start Wed Jan 15 2020 12:19:56 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 * 109.47164 * 2 1 4 4 H 1.08994 * 109.47510 * 305.00071 * 3 2 1 5 5 N 1.46505 * 109.47119 * 65.00050 * 3 2 1 6 6 S 1.65602 * 120.00069 * 215.00042 * 5 3 2 7 7 O 1.42096 * 106.40509 * 178.54011 * 6 5 3 8 8 O 1.42105 * 106.39781 * 311.45817 * 6 5 3 9 9 C 1.76203 * 107.21797 * 64.99465 * 6 5 3 10 10 C 1.38234 * 120.00239 * 270.27592 * 9 6 5 11 11 C 1.38230 * 120.00007 * 180.02562 * 10 9 6 12 12 C 1.38241 * 120.00020 * 359.97418 * 11 10 9 13 Xx 1.81001 * 119.99951 * 179.97438 * 12 11 10 14 13 F 8.78770 * 38.46495 * 325.63706 * 2 1 3 15 14 F 1.60998 * 89.99896 * 135.00311 * 13 12 11 16 15 F 1.61003 * 90.00038 * 315.00000 * 13 12 11 17 16 F 1.60999 * 89.99830 * 225.00253 * 13 12 11 18 17 F 1.61003 * 89.99871 * 45.00114 * 13 12 11 19 18 C 1.38234 * 119.99916 * 359.95916 * 12 11 10 20 19 C 1.38238 * 120.00203 * 359.86046 * 19 12 11 21 20 C 1.50695 * 109.47112 * 184.99734 * 3 2 1 22 21 O 1.21921 * 120.00076 * 69.99979 * 21 3 2 23 22 O 1.21930 * 120.00138 * 250.00280 * 21 3 2 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 1.09001 * 109.46998 * 119.99705 * 2 1 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 0.97003 * 120.00196 * 34.99768 * 5 3 2 30 29 H 1.08001 * 119.99599 * 359.97438 * 10 9 6 31 30 H 1.07996 * 120.00046 * 179.97438 * 11 10 9 32 31 H 1.07996 * 120.00172 * 180.02562 * 19 12 11 33 32 H 1.08001 * 120.00222 * 180.02562 * 20 19 12 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 -0.8417 5 7 1.6525 2.0975 1.2519 6 16 1.2558 3.7053 1.2568 7 8 0.8987 4.0263 2.5942 8 8 2.2877 4.3753 0.5457 9 6 -0.2090 3.8840 0.2940 10 6 -0.1184 4.1157 -1.0658 11 6 -1.2675 4.2565 -1.8210 12 6 -2.5074 4.1650 -1.2166 13 9 -5.3506 4.5123 -3.0853 14 9 -4.6561 3.0741 -1.4643 15 9 -3.3683 5.6261 -2.9465 16 9 -4.6334 5.3179 -1.0788 17 9 -3.3908 3.3822 -3.3320 18 6 -2.5981 3.9320 0.1430 19 6 -1.4489 3.7875 0.8976 20 6 3.5419 1.4443 -0.1238 21 8 4.0676 1.1128 -1.1727 22 8 4.2315 1.7771 0.8251 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 1.8934 -0.5138 -0.8900 28 1 1.6282 1.5894 2.0778 29 1 0.8503 4.1875 -1.5379 30 1 -1.1967 4.4379 -2.8833 31 1 -3.5667 3.8602 0.6151 32 1 -1.5197 3.6051 1.9597 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. 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 REAL300010842155.mol2 33 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 12:19:56 Heat of formation + Delta-G solvation = 190.302104 kcal Electronic energy + Delta-G solvation = -30401.257094 eV Core-core repulsion = 24884.838029 eV Total energy + Delta-G solvation = -5516.419064 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 15.56 seconds Orbital eigenvalues (eV) -43.78059 -41.17480 -40.78008 -40.24856 -40.15541 -40.10808 -40.00293 -39.49477 -39.07680 -38.74148 -37.78635 -34.00892 -32.65508 -32.41181 -29.57149 -24.30861 -24.18253 -24.08803 -23.03557 -22.13525 -20.20536 -19.94359 -19.38031 -18.85876 -18.74901 -17.91654 -17.08967 -16.38390 -16.22204 -15.94218 -15.78703 -14.99053 -14.71975 -14.64120 -14.28507 -13.92397 -13.88813 -13.85491 -13.69357 -13.45538 -13.37362 -12.93887 -12.74568 -12.72681 -12.22324 -11.86615 -11.72879 -11.42057 -10.99132 -10.92399 -10.87439 -10.64479 -10.43436 -10.24940 -10.15746 -9.82576 -9.67629 -9.37336 -9.36100 -9.29709 -8.26547 -5.60950 -2.76721 -2.01755 -1.05133 -0.75973 -0.29842 -0.22736 0.30284 0.50641 1.64810 1.81894 2.05289 2.16606 2.43789 2.61218 3.24956 3.35399 3.53617 3.62234 3.74865 3.95432 4.00376 4.25137 4.28218 4.40090 4.47079 4.52450 4.54864 4.59664 4.83589 4.88014 5.24143 5.42856 5.45059 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.017602 B = 0.004224 C = 0.003959 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1590.366430 B = 6626.947435 C = 7070.809307 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.178 4.178 2 C -0.116 4.116 3 C 0.240 3.760 4 H 0.275 0.725 5 N -0.887 5.887 6 S 2.703 3.297 7 O -0.885 6.885 8 O -0.894 6.894 9 C -0.717 4.717 10 C 0.040 3.960 11 C -0.174 4.174 12 C 0.487 3.513 13 F -0.350 7.350 14 F -0.570 7.570 15 F -0.583 7.583 16 F -0.599 7.599 17 F -0.553 7.553 18 C -0.180 4.180 19 C 0.056 3.944 20 C 0.543 3.457 21 O -0.242 6.242 22 O -0.256 6.256 23 H 0.068 0.932 24 H 0.125 0.875 25 H 0.091 0.909 26 H 0.173 0.827 27 H 0.168 0.832 28 H 0.485 0.515 29 H 0.240 0.760 30 H 0.135 0.865 31 H 0.127 0.873 32 H 0.227 0.773 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 50.155 -24.827 25.069 61.321 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 -0.236 4.236 2 C -0.154 4.154 3 C 0.101 3.899 4 H 0.290 0.710 5 N -0.653 5.653 6 S 2.789 3.211 7 O -0.875 6.875 8 O -0.884 6.884 9 C -0.800 4.800 10 C 0.022 3.978 11 C -0.193 4.193 12 C 0.476 3.524 13 F -0.350 7.350 14 F -0.567 7.567 15 F -0.580 7.580 16 F -0.596 7.596 17 F -0.551 7.551 18 C -0.199 4.199 19 C 0.038 3.962 20 C 0.343 3.657 21 O -0.127 6.127 22 O -0.143 6.143 23 H 0.087 0.913 24 H 0.143 0.857 25 H 0.110 0.890 26 H 0.191 0.809 27 H 0.186 0.814 28 H 0.335 0.665 29 H 0.256 0.744 30 H 0.153 0.847 31 H 0.145 0.855 32 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges 51.352 -24.018 25.337 62.095 hybrid contribution -3.173 0.547 -1.594 3.593 sum 48.178 -23.471 23.743 58.615 Atomic orbital electron populations 1.22669 0.87805 1.07546 1.05585 1.23740 0.95363 0.82566 1.13754 1.28591 0.61291 1.08525 0.91474 0.70992 1.58813 1.49806 1.36221 1.20448 1.02961 0.72478 0.71835 0.73783 1.93788 1.83337 1.77531 1.32848 1.93800 1.53036 1.67203 1.74342 1.30940 1.17632 1.23991 1.07478 1.21421 0.96632 0.89408 0.90359 1.21837 0.88153 1.04643 1.04634 1.25739 0.58548 0.88298 0.79782 2.00000 1.77005 1.98842 1.59192 1.99878 1.92595 1.90443 1.73798 1.99880 1.78105 1.92283 1.87720 1.99883 1.92374 1.97704 1.69656 1.99875 1.76950 1.97095 1.81161 1.21851 1.03430 1.04601 0.90020 1.21287 0.85283 0.88522 1.01111 1.22800 0.80230 0.74882 0.87783 1.91512 1.23016 1.61256 1.36896 1.91495 1.13024 1.62639 1.47173 0.91272 0.85661 0.89031 0.80929 0.81428 0.66521 0.74418 0.84699 0.85504 0.75657 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 423. 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 -0.18 2.73 9.80 71.98 0.71 3.44 16 2 C -0.12 3.10 5.51 30.60 0.17 3.27 16 3 C 0.24 -5.61 2.64 44.24 0.12 -5.49 16 4 H 0.28 -7.54 7.21 -2.39 -0.02 -7.55 16 5 N -0.89 18.85 4.43 -172.53 -0.76 18.09 16 6 S 2.70 -16.05 5.65 -56.49 -0.32 -16.37 16 7 O -0.89 0.22 17.28 -128.00 -2.21 -1.99 16 8 O -0.89 2.29 17.05 -128.00 -2.18 0.11 16 9 C -0.72 -7.10 5.82 22.27 0.13 -6.97 16 10 C 0.04 0.69 8.88 22.27 0.20 0.89 16 11 C -0.17 -8.14 8.62 22.27 0.19 -7.95 16 12 C 0.49 32.50 4.82 22.27 0.11 32.61 16 13 F -0.35 -41.48 16.66 44.97 0.75 -40.73 16 14 F -0.57 -59.02 15.31 44.97 0.69 -58.34 16 15 F -0.58 -62.08 15.32 44.97 0.69 -61.39 16 16 F -0.60 -64.68 15.32 44.97 0.69 -64.00 16 17 F -0.55 -56.39 15.31 44.97 0.69 -55.70 16 18 C -0.18 -8.89 8.62 22.27 0.19 -8.69 16 19 C 0.06 1.16 9.52 22.27 0.21 1.37 16 20 C 0.54 -10.14 7.36 71.23 0.52 -9.61 16 21 O -0.24 3.32 18.00 19.05 0.34 3.66 16 22 O -0.26 3.62 17.36 19.02 0.33 3.95 16 23 H 0.07 -0.54 8.14 -2.39 -0.02 -0.56 16 24 H 0.13 -1.78 8.14 -2.39 -0.02 -1.80 16 25 H 0.09 -1.56 7.75 -2.39 -0.02 -1.58 16 26 H 0.17 -5.96 8.14 -2.39 -0.02 -5.97 16 27 H 0.17 -4.94 8.14 -2.39 -0.02 -4.96 16 28 H 0.49 -14.92 8.84 -96.74 -0.85 -15.78 16 29 H 0.24 0.10 7.62 -2.91 -0.02 0.08 16 30 H 0.14 7.46 7.40 -2.91 -0.02 7.44 16 31 H 0.13 7.52 7.40 -2.91 -0.02 7.50 16 32 H 0.23 1.60 7.62 -2.91 -0.02 1.58 16 Total: -1.00 -291.62 315.69 0.19 -291.43 By element: Atomic # 1 Polarization: -20.54 SS G_CDS: -1.06 Total: -21.60 kcal Atomic # 6 Polarization: 0.32 SS G_CDS: 2.55 Total: 2.87 kcal Atomic # 7 Polarization: 18.85 SS G_CDS: -0.76 Total: 18.09 kcal Atomic # 8 Polarization: 9.46 SS G_CDS: -3.72 Total: 5.73 kcal Atomic # 9 Polarization: -283.66 SS G_CDS: 3.50 Total: -280.15 kcal Atomic # 16 Polarization: -16.05 SS G_CDS: -0.32 Total: -16.37 kcal Total: -291.62 0.19 -291.43 kcal The number of atoms in the molecule is 32 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. REAL300010842155.mol2 33 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 481.729 kcal (2) G-P(sol) polarization free energy of solvation -291.616 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 190.113 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.189 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -291.427 kcal (6) G-S(sol) free energy of system = (1) + (5) 190.302 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.57 seconds