Wall clock time and date at job start Mon Jan 13 2020 22:30:41 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.52999 * 109.47513 * 89.99545 * 4 2 1 6 6 C 1.53001 * 109.47359 * 185.00051 * 5 4 2 7 7 C 1.53001 * 117.49943 * 116.37868 * 6 5 4 8 8 C 1.52992 * 59.99811 * 107.49130 * 7 6 5 9 9 N 1.46504 * 109.47255 * 210.00034 * 4 2 1 10 10 S 1.65599 * 120.00038 * 94.99849 * 9 4 2 11 11 O 1.42097 * 106.40436 * 178.54375 * 10 9 4 12 12 O 1.42101 * 106.40065 * 311.45735 * 10 9 4 13 13 C 1.76201 * 107.22033 * 65.00022 * 10 9 4 14 14 C 1.38212 * 119.99634 * 270.27298 * 13 10 9 15 15 C 1.38262 * 119.99740 * 180.02562 * 14 13 10 16 16 C 1.38214 * 120.00066 * 359.97438 * 15 14 13 17 17 C 1.38261 * 119.99817 * 359.97438 * 16 15 14 18 Xx 1.81000 * 119.99730 * 179.97438 * 17 16 15 19 18 F 9.64340 * 124.54343 * 162.89555 * 2 1 3 20 19 F 1.60998 * 90.00130 * 315.00453 * 18 17 16 21 20 F 1.61003 * 89.99618 * 135.00047 * 18 17 16 22 21 F 1.61001 * 89.99893 * 45.00340 * 18 17 16 23 22 F 1.61001 * 90.00107 * 225.00340 * 18 17 16 24 23 C 1.38217 * 119.99796 * 359.81735 * 17 16 15 25 24 H 1.09007 * 109.47214 * 329.99363 * 4 2 1 26 25 H 1.08992 * 109.47253 * 305.00480 * 5 4 2 27 26 H 1.09006 * 109.46706 * 65.00557 * 5 4 2 28 27 H 1.09003 * 115.54821 * 330.67627 * 6 5 4 29 28 H 1.08994 * 117.49943 * 214.98181 * 7 6 5 30 29 H 1.09004 * 117.49321 * 0.02562 * 7 6 5 31 30 H 1.09008 * 117.50175 * 252.51134 * 8 7 6 32 31 H 1.09004 * 117.50080 * 107.48930 * 8 7 6 33 32 H 0.96995 * 120.00119 * 274.99318 * 9 4 2 34 33 H 1.08004 * 120.00699 * 359.97438 * 14 13 10 35 34 H 1.07999 * 119.99774 * 179.97438 * 15 14 13 36 35 H 1.07994 * 120.00114 * 179.97438 * 16 15 14 37 36 H 1.07999 * 119.99454 * 179.97438 * 24 17 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 2.2278 -1.7535 -1.4342 6 6 2.8815 -3.1369 -1.4295 7 6 2.0999 -4.2897 -2.0629 8 6 3.3249 -3.7133 -2.7755 9 7 3.2529 -1.1265 0.6959 10 16 3.3855 -1.4971 2.3044 11 8 4.7384 -1.2516 2.6627 12 8 2.2847 -0.8738 2.9519 13 6 3.1365 -3.2344 2.4617 14 6 1.8631 -3.7351 2.6562 15 6 1.6678 -5.0983 2.7801 16 6 2.7459 -5.9602 2.7089 17 6 4.0197 -5.4592 2.5132 18 9 6.6873 -7.5919 2.3362 19 9 4.8736 -7.3909 3.6997 20 9 5.9895 -5.7849 1.1415 21 9 4.5929 -7.5571 1.4463 22 9 6.2703 -5.6187 3.3950 23 6 4.2143 -4.0968 2.3851 24 1 1.3838 -2.0623 0.5237 25 1 1.2815 -1.8006 -1.9730 26 1 2.8903 -1.0404 -1.9249 27 1 3.4955 -3.3637 -0.5579 28 1 2.1997 -5.2751 -1.6080 29 1 1.1202 -4.0624 -2.4833 30 1 3.1511 -3.1069 -3.6645 31 1 4.2307 -4.3196 -2.7895 32 1 4.0228 -0.7912 0.2105 33 1 1.0206 -3.0617 2.7123 34 1 0.6728 -5.4895 2.9325 35 1 2.5935 -7.0248 2.8061 36 1 5.2093 -3.7056 2.2326 RHF calculation, no. of doubly occupied orbitals= 66 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=WATER REAL300007752455.mol2 37 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 22:30:41 Heat of formation + Delta-G solvation = 220.568522 kcal Electronic energy + Delta-G solvation = -34643.787808 eV Core-core repulsion = 28844.917435 eV Total energy + Delta-G solvation = -5798.870373 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 19.86 seconds Orbital eigenvalues (eV) -43.82142 -41.61518 -40.73970 -40.16233 -40.08251 -40.02273 -39.97445 -39.89091 -39.28543 -38.80989 -37.93714 -37.59741 -32.92755 -32.36096 -32.00790 -27.46475 -24.80858 -23.74886 -23.36465 -23.09793 -22.33651 -21.98600 -20.05633 -19.85306 -19.30791 -18.85210 -18.73270 -17.98473 -17.50369 -17.12531 -16.82818 -16.22713 -15.41317 -15.35198 -15.12165 -14.63909 -14.30324 -14.15202 -14.07245 -13.98819 -13.91994 -13.86486 -13.75567 -13.48517 -13.39501 -12.75156 -12.40984 -12.36451 -12.10258 -12.05340 -11.44022 -11.33028 -11.22403 -11.03291 -10.93604 -10.78781 -10.69418 -10.46163 -10.27637 -10.02966 -9.97111 -9.69519 -9.62903 -9.24495 -8.62489 -8.51386 -5.68209 -2.78606 -2.12454 -1.00885 -0.83657 -0.38146 -0.10670 0.25358 0.45577 1.50762 1.77994 1.94900 2.16025 2.37044 2.53613 2.66510 3.19131 3.35249 3.43786 3.56548 3.80923 3.83258 3.88400 3.90489 4.00230 4.04833 4.21708 4.30868 4.36801 4.47108 4.49129 4.54755 4.86433 4.86984 5.09321 5.14835 5.31227 5.32885 5.40188 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012362 B = 0.004478 C = 0.003956 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2264.452159 B = 6251.778974 C = 7076.300061 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.227 6.227 2 C 0.538 3.462 3 O -0.248 6.248 4 C 0.248 3.752 5 C -0.083 4.083 6 C -0.173 4.173 7 C -0.169 4.169 8 C -0.161 4.161 9 N -0.900 5.900 10 S 2.688 3.312 11 O -0.917 6.917 12 O -0.869 6.869 13 C -0.662 4.662 14 C -0.020 4.020 15 C -0.064 4.064 16 C -0.098 4.098 17 C 0.397 3.603 18 F -0.281 7.281 19 F -0.604 7.604 20 F -0.570 7.570 21 F -0.586 7.586 22 F -0.603 7.603 23 C -0.051 4.051 24 H 0.292 0.708 25 H 0.199 0.801 26 H 0.170 0.830 27 H 0.093 0.907 28 H 0.059 0.941 29 H 0.164 0.836 30 H 0.152 0.848 31 H 0.059 0.941 32 H 0.480 0.520 33 H 0.260 0.740 34 H 0.230 0.770 35 H 0.123 0.877 36 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -36.188 41.945 -20.790 59.170 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 O -0.112 6.112 2 C 0.338 3.662 3 O -0.135 6.135 4 C 0.110 3.890 5 C -0.121 4.121 6 C -0.193 4.193 7 C -0.206 4.206 8 C -0.198 4.198 9 N -0.665 5.665 10 S 2.776 3.224 11 O -0.907 6.907 12 O -0.858 6.858 13 C -0.747 4.747 14 C -0.038 4.038 15 C -0.082 4.082 16 C -0.117 4.117 17 C 0.386 3.614 18 F -0.281 7.281 19 F -0.599 7.599 20 F -0.567 7.567 21 F -0.584 7.584 22 F -0.600 7.600 23 C -0.071 4.071 24 H 0.307 0.693 25 H 0.216 0.784 26 H 0.188 0.812 27 H 0.111 0.889 28 H 0.078 0.922 29 H 0.182 0.818 30 H 0.170 0.830 31 H 0.078 0.922 32 H 0.328 0.672 33 H 0.275 0.725 34 H 0.246 0.754 35 H 0.141 0.859 36 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -36.448 43.155 -19.952 59.908 hybrid contribution 3.262 -2.827 0.229 4.323 sum -33.186 40.328 -19.723 55.827 Atomic orbital electron populations 1.91504 1.06714 1.50031 1.62983 1.22903 0.87420 0.82391 0.73491 1.91501 1.59641 0.97067 1.65296 1.28434 0.83480 0.70060 1.06995 1.23274 1.10861 0.94004 0.83988 1.22594 1.04949 0.91750 1.00035 1.23487 0.98440 0.96419 1.02214 1.23317 0.99113 1.02342 0.95033 1.58907 1.18297 1.53245 1.36067 1.03236 0.74691 0.72278 0.72149 1.93806 1.36292 1.83592 1.77000 1.93793 1.53096 1.71486 1.67467 1.30689 0.98380 1.22601 1.23042 1.22128 0.94982 0.96433 0.90231 1.22078 0.97263 0.91823 0.97036 1.22434 0.89221 1.04994 0.95014 1.25017 0.63195 0.75091 0.98137 1.99919 1.76566 1.58232 1.93410 1.99886 1.98637 1.81793 1.79586 1.99867 1.95077 1.77519 1.84274 1.99896 1.89283 1.94512 1.74692 1.99895 1.91233 1.70220 1.98682 1.20839 1.01284 0.89021 0.95918 0.69335 0.78409 0.81193 0.88890 0.92169 0.81817 0.83008 0.92177 0.67171 0.72451 0.75365 0.85879 0.84971 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 392. 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 O -0.23 3.62 18.00 19.05 0.34 3.96 16 2 C 0.54 -9.77 7.23 71.23 0.52 -9.25 16 3 O -0.25 3.22 17.58 19.04 0.33 3.56 16 4 C 0.25 -4.83 2.62 44.24 0.12 -4.71 16 5 C -0.08 1.76 5.08 30.59 0.16 1.91 16 6 C -0.17 0.50 5.61 -10.80 -0.06 0.44 16 7 C -0.17 -0.39 10.18 30.59 0.31 -0.08 16 8 C -0.16 -0.65 10.25 30.59 0.31 -0.34 16 9 N -0.90 9.14 4.57 -172.52 -0.79 8.35 16 10 S 2.69 15.99 5.65 -56.49 -0.32 15.67 16 11 O -0.92 -18.77 17.28 -128.00 -2.21 -20.98 16 12 O -0.87 -0.88 17.05 -128.00 -2.18 -3.06 16 13 C -0.66 -13.36 5.82 22.27 0.13 -13.23 16 14 C -0.02 -0.18 8.88 22.27 0.20 0.02 16 15 C -0.06 -1.35 10.05 22.27 0.22 -1.12 16 16 C -0.10 -4.96 8.62 22.27 0.19 -4.77 16 17 C 0.40 26.95 4.82 22.27 0.11 27.06 16 18 F -0.28 -32.77 16.66 44.97 0.75 -32.02 16 19 F -0.60 -65.33 15.32 44.97 0.69 -64.65 16 20 F -0.57 -57.64 15.30 44.97 0.69 -56.95 16 21 F -0.59 -60.90 15.31 44.97 0.69 -60.21 16 22 F -0.60 -64.66 15.32 44.97 0.69 -63.97 16 23 C -0.05 -2.48 8.10 22.27 0.18 -2.30 16 24 H 0.29 -8.16 7.21 -2.38 -0.02 -8.18 16 25 H 0.20 -5.98 7.87 -2.39 -0.02 -6.00 16 26 H 0.17 -4.55 8.14 -2.38 -0.02 -4.57 16 27 H 0.09 0.58 7.69 -2.39 -0.02 0.56 16 28 H 0.06 0.91 8.14 -2.39 -0.02 0.90 16 29 H 0.16 -1.48 8.03 -2.39 -0.02 -1.50 16 30 H 0.15 -0.82 8.14 -2.38 -0.02 -0.84 16 31 H 0.06 1.00 8.14 -2.39 -0.02 0.98 16 32 H 0.48 -7.55 8.84 -96.75 -0.85 -8.40 16 33 H 0.26 -2.95 7.62 -2.91 -0.02 -2.98 16 34 H 0.23 1.57 8.06 -2.91 -0.02 1.54 16 35 H 0.12 7.47 7.40 -2.91 -0.02 7.45 16 36 H 0.13 7.57 6.96 -2.91 -0.02 7.55 16 Total: -1.00 -290.14 347.53 -0.03 -290.17 By element: Atomic # 1 Polarization: -12.40 SS G_CDS: -1.09 Total: -13.49 kcal Atomic # 6 Polarization: -8.77 SS G_CDS: 2.38 Total: -6.39 kcal Atomic # 7 Polarization: 9.14 SS G_CDS: -0.79 Total: 8.35 kcal Atomic # 8 Polarization: -12.80 SS G_CDS: -3.72 Total: -16.52 kcal Atomic # 9 Polarization: -281.30 SS G_CDS: 3.50 Total: -277.80 kcal Atomic # 16 Polarization: 15.99 SS G_CDS: -0.32 Total: 15.67 kcal Total: -290.14 -0.03 -290.17 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. REAL300007752455.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 510.743 kcal (2) G-P(sol) polarization free energy of solvation -290.142 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 220.601 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.033 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -290.175 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.569 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.86 seconds