Wall clock time and date at job start Mon Jan 13 2020 20:35:01 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 N 1.46501 * 1 3 3 C 1.46500 * 119.99544 * 2 1 4 4 C 1.53005 * 115.54696 * 76.12943 * 3 2 1 5 5 C 1.50691 * 109.47489 * 54.25602 * 4 3 2 6 6 O 1.21929 * 120.00031 * 351.56665 * 5 4 3 7 7 O 1.21927 * 120.00015 * 171.56559 * 5 4 3 8 8 C 1.53003 * 117.49804 * 221.82692 * 3 2 1 9 9 C 1.52997 * 117.50109 * 290.45284 * 3 2 1 10 10 S 1.65595 * 120.00391 * 180.02562 * 2 1 3 11 11 O 1.42095 * 106.40391 * 186.59560 * 10 2 1 12 12 O 1.42105 * 106.40270 * 319.51561 * 10 2 1 13 13 C 1.76207 * 107.21931 * 73.05255 * 10 2 1 14 14 C 1.38233 * 119.99982 * 275.70879 * 13 10 2 15 15 C 1.38236 * 119.99853 * 179.97438 * 14 13 10 16 16 C 1.38232 * 119.99947 * 359.97438 * 15 14 13 17 Xx 1.80998 * 119.99985 * 179.97438 * 16 15 14 18 17 F 8.58398 * 90.59235 * 237.77035 * 2 1 3 19 18 F 1.61000 * 90.00236 * 134.99836 * 17 16 15 20 19 F 1.61000 * 90.00109 * 314.99924 * 17 16 15 21 20 F 1.60997 * 90.00098 * 224.99989 * 17 16 15 22 21 F 1.61005 * 89.99826 * 44.99789 * 17 16 15 23 22 C 1.38236 * 120.00197 * 359.95575 * 16 15 14 24 23 C 1.38233 * 119.99666 * 359.85633 * 23 16 15 25 24 H 1.09004 * 109.47120 * 90.00211 * 1 2 3 26 25 H 1.08998 * 109.47054 * 209.99379 * 1 2 3 27 26 H 1.08998 * 109.47423 * 330.00168 * 1 2 3 28 27 H 1.09002 * 109.46805 * 174.25811 * 4 3 2 29 28 H 1.09006 * 109.46602 * 294.25093 * 4 3 2 30 29 H 1.08998 * 117.50247 * 214.98266 * 8 3 2 31 30 H 1.09006 * 117.49996 * 0.02562 * 8 3 2 32 31 H 1.08997 * 117.50161 * 359.97438 * 9 3 2 33 32 H 1.09003 * 117.49736 * 145.02648 * 9 3 2 34 33 H 1.08004 * 120.00259 * 359.97438 * 14 13 10 35 34 H 1.08002 * 119.99554 * 179.97438 * 15 14 13 36 35 H 1.08002 * 120.00058 * 180.02562 * 23 16 15 37 36 H 1.08001 * 119.99739 * 180.02562 * 24 23 16 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 7 1.4650 0.0000 0.0000 3 6 2.1974 1.2688 0.0000 4 6 2.2407 2.0057 1.3402 5 6 2.7758 1.0824 2.4042 6 8 2.9481 -0.0988 2.1559 7 8 3.0364 1.5166 3.5133 8 6 3.4264 1.3750 -0.9051 9 6 2.1399 2.1177 -1.2715 10 16 2.2931 -1.4340 -0.0006 11 8 3.6664 -1.1045 0.1561 12 8 1.5959 -2.3004 0.8840 13 6 2.1291 -2.1304 -1.6110 14 6 1.0122 -2.8801 -1.9293 15 6 0.8833 -3.4259 -3.1928 16 6 1.8710 -3.2216 -4.1380 17 9 1.5538 -4.5777 -7.2610 18 9 2.1702 -2.5407 -6.4435 19 9 1.2349 -5.3330 -5.1408 20 9 3.2358 -4.4248 -5.7373 21 9 0.1692 -3.4488 -5.8469 22 6 2.9872 -2.4706 -3.8201 23 6 3.1142 -1.9216 -2.5579 24 1 -0.3633 0.0000 -1.0277 25 1 -0.3633 -0.8900 0.5137 26 1 -0.3634 0.8900 0.5138 27 1 2.8902 2.8769 1.2549 28 1 1.2349 2.3274 1.6105 29 1 4.2661 1.9699 -0.5459 30 1 3.6899 0.5010 -1.5009 31 1 1.5575 1.7321 -2.1083 32 1 2.1333 3.2013 -1.1533 33 1 0.2402 -3.0394 -1.1909 34 1 0.0108 -4.0120 -3.4413 35 1 3.7587 -2.3106 -4.5588 36 1 3.9861 -1.3345 -2.3096 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008287703.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 20:35:01 Heat of formation + Delta-G solvation = 210.851178 kcal Electronic energy + Delta-G solvation = -34509.275771 eV Core-core repulsion = 28709.984022 eV Total energy + Delta-G solvation = -5799.291749 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 25.96 seconds Orbital eigenvalues (eV) -44.39274 -44.27893 -44.16477 -44.10338 -43.63346 -41.20559 -40.20586 -38.56601 -38.09055 -36.62616 -34.75696 -34.37505 -33.16141 -32.85339 -29.89961 -26.95870 -24.75612 -24.51307 -23.33056 -22.03167 -20.39887 -20.10157 -18.75405 -17.85372 -17.66063 -17.17801 -16.59332 -16.49992 -16.09108 -15.94583 -15.86988 -15.49561 -15.47260 -15.24512 -15.14767 -14.92647 -14.78808 -14.48635 -14.41926 -14.31449 -14.19987 -14.17266 -13.97548 -13.91884 -13.71271 -13.63755 -13.61818 -13.46453 -13.21899 -13.00355 -12.91574 -12.81516 -12.39716 -12.31786 -12.18290 -12.09485 -11.90429 -11.60120 -11.50592 -11.36539 -11.02881 -10.78603 -10.21812 -10.09654 -9.95254 -9.27843 -5.28193 -4.82478 -3.46392 -1.40295 -0.71037 -0.70482 1.34730 2.09710 2.46198 2.71288 2.85075 2.88690 3.14589 3.27915 3.33399 3.59460 3.73006 3.77093 3.87222 3.89872 4.02763 4.14851 4.22977 4.29930 4.44479 4.61749 4.64915 4.73807 4.82389 4.86243 4.90285 4.97645 5.05844 5.11667 5.30598 5.33906 5.86870 8.21558 8.47870 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.020995 B = 0.003320 C = 0.003220 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1333.344921 B = 8432.591240 C = 8694.810717 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.071 3.929 2 N -0.951 5.951 3 C 0.106 3.894 4 C -0.144 4.144 5 C 0.471 3.529 6 O -0.706 6.706 7 O -0.759 6.759 8 C -0.173 4.173 9 C -0.138 4.138 10 S 2.718 3.282 11 O -0.946 6.946 12 O -0.983 6.983 13 C -0.681 4.681 14 C 0.048 3.952 15 C -0.117 4.117 16 C 0.388 3.612 17 F -0.201 7.201 18 F -0.160 7.160 19 F -0.163 7.163 20 F -0.163 7.163 21 F -0.161 7.161 22 C -0.118 4.118 23 C 0.046 3.954 24 H 0.100 0.900 25 H 0.073 0.927 26 H 0.076 0.924 27 H 0.085 0.915 28 H 0.080 0.920 29 H 0.096 0.904 30 H 0.109 0.891 31 H 0.129 0.871 32 H 0.117 0.883 33 H 0.217 0.783 34 H 0.214 0.786 35 H 0.212 0.788 36 H 0.210 0.790 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.609 -1.274 -16.042 17.396 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 -0.074 4.074 2 N -0.788 5.788 3 C 0.017 3.983 4 C -0.185 4.185 5 C 0.311 3.689 6 O -0.624 6.624 7 O -0.680 6.680 8 C -0.211 4.211 9 C -0.177 4.177 10 S 2.805 3.195 11 O -0.936 6.936 12 O -0.973 6.973 13 C -0.763 4.763 14 C 0.030 3.970 15 C -0.135 4.135 16 C 0.383 3.617 17 F -0.201 7.201 18 F -0.159 7.159 19 F -0.162 7.162 20 F -0.162 7.162 21 F -0.159 7.159 22 C -0.136 4.136 23 C 0.028 3.972 24 H 0.118 0.882 25 H 0.091 0.909 26 H 0.095 0.905 27 H 0.103 0.897 28 H 0.099 0.901 29 H 0.115 0.885 30 H 0.127 0.873 31 H 0.147 0.853 32 H 0.135 0.865 33 H 0.233 0.767 34 H 0.231 0.769 35 H 0.228 0.772 36 H 0.227 0.773 Dipole moment (debyes) X Y Z Total from point charges -6.056 -1.921 -15.059 16.344 hybrid contribution -0.201 -0.566 -1.431 1.552 sum -6.256 -2.488 -16.490 17.811 Atomic orbital electron populations 1.21881 0.77097 1.04454 1.03936 1.56371 1.15229 1.18218 1.88965 1.19971 1.00309 0.86778 0.91251 1.22063 1.02160 0.99279 0.94985 1.19209 0.76766 0.86837 0.86084 1.90266 1.64177 1.22621 1.85289 1.90595 1.64723 1.82165 1.30502 1.23447 0.92571 1.03686 1.01391 1.23604 0.98537 0.99513 0.96085 1.01523 0.73330 0.72358 0.72309 1.93500 1.33191 1.82765 1.84148 1.93467 1.75693 1.67054 1.61071 1.32386 1.03486 1.13552 1.26857 1.21605 0.96206 0.88292 0.90892 1.22298 1.01563 1.02543 0.87079 1.28000 0.98301 0.93071 0.42370 2.00000 1.82070 1.50506 1.87556 1.99921 1.96727 1.23621 1.95581 1.99920 1.95411 1.50401 1.70479 1.99921 1.60394 1.74235 1.81636 1.99921 1.64588 1.52652 1.98788 1.22253 0.97839 0.95625 0.97870 1.21529 0.98173 0.92848 0.84625 0.88192 0.90870 0.90515 0.89698 0.90121 0.88534 0.87250 0.85304 0.86454 0.76654 0.76916 0.77160 0.77313 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 512. 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 0.07 1.49 10.73 127.77 1.37 2.86 16 2 N -0.95 -28.57 2.73 -494.82 -1.35 -29.92 16 3 C 0.11 3.38 1.29 3.61 0.00 3.39 16 4 C -0.14 -6.15 5.88 29.85 0.18 -5.97 16 5 C 0.47 28.91 7.99 71.23 0.57 29.48 16 6 O -0.71 -45.01 11.86 27.22 0.32 -44.69 16 7 O -0.76 -54.16 18.00 19.03 0.34 -53.82 16 8 C -0.17 -4.58 8.59 30.60 0.26 -4.32 16 9 C -0.14 -2.66 10.16 30.60 0.31 -2.35 16 10 S 2.72 89.91 3.48 -56.49 -0.20 89.71 16 11 O -0.95 -38.85 12.16 -118.76 -1.44 -40.29 16 12 O -0.98 -39.18 16.35 -124.42 -2.03 -41.21 16 13 C -0.68 -12.11 5.97 22.27 0.13 -11.97 16 14 C 0.05 0.57 9.52 22.27 0.21 0.78 16 15 C -0.12 -1.35 8.62 22.27 0.19 -1.15 16 16 C 0.39 6.42 4.82 22.27 0.11 6.52 16 17 F -0.20 -7.50 16.66 44.97 0.75 -6.75 16 18 F -0.16 -4.46 15.32 44.97 0.69 -3.77 16 19 F -0.16 -4.69 15.30 44.97 0.69 -4.00 16 20 F -0.16 -4.73 15.31 44.97 0.69 -4.05 16 21 F -0.16 -4.43 15.32 44.97 0.69 -3.74 16 22 C -0.12 -1.47 8.62 22.27 0.19 -1.28 16 23 C 0.05 0.62 9.17 22.27 0.20 0.82 16 24 H 0.10 1.05 8.14 -2.38 -0.02 1.03 16 25 H 0.07 1.56 7.30 -2.39 -0.02 1.54 16 26 H 0.08 1.66 8.07 -2.39 -0.02 1.64 16 27 H 0.08 3.35 8.09 -2.39 -0.02 3.33 16 28 H 0.08 3.15 8.14 -2.38 -0.02 3.13 16 29 H 0.10 2.74 8.14 -2.39 -0.02 2.72 16 30 H 0.11 2.36 5.33 -2.38 -0.01 2.34 16 31 H 0.13 1.62 8.14 -2.39 -0.02 1.60 16 32 H 0.12 1.93 8.14 -2.39 -0.02 1.91 16 33 H 0.22 1.50 7.75 -2.91 -0.02 1.48 16 34 H 0.21 1.60 7.40 -2.91 -0.02 1.58 16 35 H 0.21 1.87 7.40 -2.91 -0.02 1.85 16 36 H 0.21 2.20 6.27 -2.91 -0.02 2.18 16 Total: -1.00 -102.00 332.17 2.63 -99.37 By element: Atomic # 1 Polarization: 26.59 SS G_CDS: -0.25 Total: 26.34 kcal Atomic # 6 Polarization: 13.07 SS G_CDS: 3.73 Total: 16.80 kcal Atomic # 7 Polarization: -28.57 SS G_CDS: -1.35 Total: -29.92 kcal Atomic # 8 Polarization: -177.19 SS G_CDS: -2.81 Total: -180.01 kcal Atomic # 9 Polarization: -25.81 SS G_CDS: 3.50 Total: -22.31 kcal Atomic # 16 Polarization: 89.91 SS G_CDS: -0.20 Total: 89.71 kcal Total: -102.00 2.63 -99.37 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. REAL300008287703.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 310.226 kcal (2) G-P(sol) polarization free energy of solvation -102.001 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.225 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.626 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.375 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.851 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.96 seconds