Wall clock time and date at job start Thu Jan 16 2020 20:42:36 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 1.21920 * 1 3 3 O 1.21914 * 120.00480 * 2 1 4 4 C 1.50698 * 119.99408 * 179.71949 * 2 1 3 5 5 N 1.46500 * 112.85018 * 198.90102 * 4 2 1 6 6 S 1.65609 * 119.99924 * 59.29793 * 5 4 2 7 7 O 1.42094 * 106.39967 * 179.10597 * 6 5 4 8 8 O 1.42095 * 106.39782 * 312.02783 * 6 5 4 9 9 C 1.76197 * 107.21483 * 65.56586 * 6 5 4 10 10 C 1.38234 * 120.00106 * 270.27275 * 9 6 5 11 11 C 1.38235 * 120.00343 * 180.02562 * 10 9 6 12 12 C 1.38235 * 119.99783 * 359.97438 * 11 10 9 13 Xx 1.80996 * 120.00141 * 179.97438 * 12 11 10 14 13 F 9.28655 * 88.39150 * 128.46914 * 2 1 3 15 14 F 1.60997 * 90.00190 * 134.99544 * 13 12 11 16 15 F 1.60997 * 89.99810 * 314.99544 * 13 12 11 17 16 F 1.60998 * 90.00167 * 224.99492 * 13 12 11 18 17 F 1.61000 * 90.00032 * 44.99780 * 13 12 11 19 18 C 1.38237 * 119.99964 * 359.94985 * 12 11 10 20 19 C 1.38235 * 120.00025 * 359.86254 * 19 12 11 21 20 C 1.53781 * 113.62116 * 330.21228 * 4 2 1 22 21 C 1.53773 * 87.08450 * 139.97728 * 21 4 2 23 22 O 1.42901 * 113.61562 * 220.01392 * 22 21 4 24 23 C 1.53775 * 87.08300 * 334.56972 * 22 21 4 25 24 H 0.97000 * 120.00608 * 239.29676 * 5 4 2 26 25 H 1.07996 * 119.99974 * 359.97438 * 10 9 6 27 26 H 1.07992 * 120.00493 * 179.97438 * 11 10 9 28 27 H 1.08004 * 120.00171 * 180.02562 * 19 12 11 29 28 H 1.07997 * 119.99968 * 179.97438 * 20 19 12 30 29 H 1.09002 * 113.61178 * 254.53168 * 21 4 2 31 30 H 1.09003 * 113.61078 * 25.42292 * 21 4 2 32 31 H 1.09003 * 113.61383 * 89.20572 * 22 21 4 33 32 H 0.96705 * 113.99700 * 179.97438 * 23 22 21 34 33 H 1.09000 * 113.61633 * 270.88129 * 24 22 21 35 34 H 1.09003 * 113.61915 * 139.98137 * 24 22 21 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 0.0064 5 7 3.3631 -1.1572 0.4430 6 16 3.6988 -0.5482 1.9460 7 8 5.1140 -0.5508 2.0731 8 8 2.9076 0.6233 2.0900 9 6 3.0911 -1.7072 3.1259 10 6 1.7942 -1.6028 3.5926 11 6 1.3176 -2.5118 4.5187 12 6 2.1378 -3.5254 4.9776 13 9 0.9585 -5.7748 7.2680 14 9 2.1613 -5.9202 5.3416 15 9 0.8668 -3.5101 7.0397 16 9 2.8798 -4.5740 7.0314 17 9 0.1483 -4.8564 5.3499 18 6 3.4343 -3.6307 4.5097 19 6 3.9096 -2.7241 3.5807 20 6 1.2215 -2.4467 0.7119 21 6 1.7277 -3.3680 -0.4104 22 8 0.7541 -4.3137 -0.8574 23 6 1.8176 -2.1123 -1.2934 24 1 4.0873 -1.4159 -0.1482 25 1 1.1535 -0.8107 3.2344 26 1 0.3045 -2.4300 4.8836 27 1 4.0751 -4.4229 4.8679 28 1 4.9227 -2.8061 3.2155 29 1 1.6247 -2.6929 1.6943 30 1 0.1390 -2.3192 0.7175 31 1 2.6946 -3.8243 -0.1980 32 1 1.0666 -4.8958 -1.5636 33 1 0.8981 -1.8934 -1.8363 34 1 2.7020 -2.0886 -1.9302 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 REAL300017445864.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:42:36 Heat of formation + Delta-G solvation = 184.134407 kcal Electronic energy + Delta-G solvation = -35113.144240 eV Core-core repulsion = 29149.549392 eV Total energy + Delta-G solvation = -5963.594848 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 14.34 seconds Orbital eigenvalues (eV) -44.13154 -41.66861 -41.42614 -40.78021 -40.21694 -40.11112 -40.05079 -40.00763 -39.24625 -38.66527 -37.79753 -37.53130 -34.66585 -32.73332 -32.47805 -28.33100 -28.12425 -24.24970 -24.20611 -23.31986 -22.41669 -21.52162 -20.35846 -19.91194 -19.20367 -18.93294 -18.59995 -18.52974 -17.86030 -17.17101 -16.42362 -16.35035 -16.17066 -15.79599 -15.19305 -15.02217 -14.90308 -14.74692 -14.43747 -14.11404 -13.92782 -13.87598 -13.59056 -13.43855 -13.30279 -13.15806 -12.84923 -12.78651 -12.38188 -12.15122 -12.10379 -11.46354 -11.36119 -11.06062 -10.98974 -10.72057 -10.66004 -10.50856 -10.33539 -10.06391 -9.99810 -9.80250 -9.68045 -9.28712 -8.66890 -8.55493 -5.68957 -2.81996 -1.98952 -1.08619 -0.80458 -0.31683 -0.28368 0.26900 0.54405 1.27598 1.57402 1.73591 1.83728 2.13394 2.46149 2.58774 2.79048 3.20886 3.31542 3.35486 3.46800 3.67698 3.71044 3.94693 4.07663 4.18414 4.20812 4.25638 4.32455 4.48123 4.50224 4.55068 4.60684 4.66773 5.18486 5.41960 6.66574 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.012846 B = 0.004265 C = 0.003826 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2179.187298 B = 6563.205056 C = 7316.697396 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.288 6.288 2 C 0.531 3.469 3 O -0.243 6.243 4 C 0.224 3.776 5 N -0.891 5.891 6 S 2.701 3.299 7 O -0.884 6.884 8 O -0.904 6.904 9 C -0.724 4.724 10 C 0.030 3.970 11 C -0.171 4.171 12 C 0.479 3.521 13 F -0.275 7.275 14 F -0.584 7.584 15 F -0.600 7.600 16 F -0.600 7.600 17 F -0.567 7.567 18 C -0.177 4.177 19 C 0.058 3.942 20 C -0.153 4.153 21 C 0.131 3.869 22 O -0.533 6.533 23 C -0.109 4.109 24 H 0.491 0.509 25 H 0.216 0.784 26 H 0.131 0.869 27 H 0.134 0.866 28 H 0.232 0.768 29 H 0.131 0.869 30 H 0.178 0.822 31 H 0.201 0.799 32 H 0.431 0.569 33 H 0.191 0.809 34 H 0.210 0.790 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.530 24.714 -56.620 62.845 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 -0.177 6.177 2 C 0.333 3.667 3 O -0.132 6.132 4 C 0.106 3.894 5 N -0.660 5.660 6 S 2.787 3.213 7 O -0.873 6.873 8 O -0.893 6.893 9 C -0.807 4.807 10 C 0.012 3.988 11 C -0.190 4.190 12 C 0.468 3.532 13 F -0.275 7.275 14 F -0.581 7.581 15 F -0.597 7.597 16 F -0.595 7.595 17 F -0.564 7.564 18 C -0.196 4.196 19 C 0.039 3.961 20 C -0.191 4.191 21 C 0.068 3.932 22 O -0.344 6.344 23 C -0.148 4.148 24 H 0.343 0.657 25 H 0.233 0.767 26 H 0.149 0.851 27 H 0.151 0.849 28 H 0.249 0.751 29 H 0.149 0.851 30 H 0.196 0.804 31 H 0.217 0.783 32 H 0.288 0.712 33 H 0.208 0.792 34 H 0.228 0.772 Dipole moment (debyes) X Y Z Total from point charges 11.179 26.430 -55.852 62.793 hybrid contribution -0.829 -2.129 2.391 3.307 sum 10.350 24.301 -53.461 59.630 Atomic orbital electron populations 1.91444 1.08362 1.55455 1.62408 1.22302 0.87923 0.81927 0.74530 1.91485 1.60030 0.96749 1.64914 1.28536 0.83890 0.64788 1.12198 1.57834 1.13209 1.59001 1.35968 1.02908 0.74213 0.72369 0.71851 1.93780 1.25794 1.84630 1.83130 1.93816 1.71186 1.40727 1.83599 1.31013 1.04135 1.20078 1.25491 1.21187 0.94388 0.93515 0.89723 1.21688 1.03257 0.93701 1.00357 1.25748 0.88914 0.70486 0.68095 1.99918 1.99907 1.78264 1.49373 1.99898 1.99777 1.91060 1.67396 1.99893 1.86224 1.78571 1.95021 1.99887 1.81452 1.98367 1.79773 1.99871 1.83527 1.93576 1.79434 1.21957 0.93049 1.04237 1.00375 1.21355 1.00851 0.85910 0.87947 1.26338 1.08422 0.79968 1.04364 1.24065 0.95329 0.83705 0.90066 1.86670 1.40640 1.47313 1.59819 1.26354 1.15078 0.81270 0.92089 0.65684 0.76718 0.85085 0.84863 0.75117 0.85100 0.80397 0.78313 0.71199 0.79184 0.77250 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 282. 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 -0.29 0.99 17.06 19.05 0.33 1.31 16 2 C 0.53 -4.50 6.43 71.24 0.46 -4.04 16 3 O -0.24 0.88 15.21 26.13 0.40 1.27 16 4 C 0.22 -3.75 1.28 3.38 0.00 -3.74 16 5 N -0.89 16.18 5.38 -153.08 -0.82 15.35 16 6 S 2.70 -3.36 5.72 -56.49 -0.32 -3.68 16 7 O -0.88 -2.04 17.28 -128.00 -2.21 -4.25 16 8 O -0.90 -3.79 13.75 -118.90 -1.64 -5.43 16 9 C -0.72 -10.27 4.38 22.27 0.10 -10.18 16 10 C 0.03 0.70 7.24 22.27 0.16 0.86 16 11 C -0.17 -8.62 8.62 22.27 0.19 -8.43 16 12 C 0.48 32.72 4.82 22.27 0.11 32.83 16 13 F -0.27 -31.86 16.66 44.97 0.75 -31.11 16 14 F -0.58 -60.11 15.31 44.97 0.69 -59.42 16 15 F -0.60 -64.26 15.32 44.97 0.69 -63.57 16 16 F -0.60 -64.37 15.32 44.97 0.69 -63.68 16 17 F -0.57 -58.11 15.31 44.97 0.69 -57.42 16 18 C -0.18 -8.93 8.62 22.27 0.19 -8.74 16 19 C 0.06 1.29 9.52 22.27 0.21 1.50 16 20 C -0.15 1.33 6.60 31.12 0.21 1.53 16 21 C 0.13 -2.43 5.12 31.12 0.16 -2.27 16 22 O -0.53 5.88 13.67 -148.98 -2.04 3.84 16 23 C -0.11 3.05 7.17 31.12 0.22 3.27 16 24 H 0.49 -15.12 8.76 -96.74 -0.85 -15.97 16 25 H 0.22 2.15 7.62 -2.91 -0.02 2.13 16 26 H 0.13 7.77 7.40 -2.91 -0.02 7.75 16 27 H 0.13 7.90 7.40 -2.91 -0.02 7.88 16 28 H 0.23 1.82 7.61 -2.91 -0.02 1.79 16 29 H 0.13 -0.06 4.11 -2.39 -0.01 -0.07 16 30 H 0.18 -1.40 7.44 -2.39 -0.02 -1.42 16 31 H 0.20 -5.15 8.14 -2.39 -0.02 -5.17 16 32 H 0.43 -8.94 9.12 -74.05 -0.68 -9.62 16 33 H 0.19 -5.60 8.09 -2.39 -0.02 -5.62 16 34 H 0.21 -8.26 8.09 -2.39 -0.02 -8.28 16 Total: -1.00 -288.29 319.58 -2.49 -290.78 By element: Atomic # 1 Polarization: -24.90 SS G_CDS: -1.70 Total: -26.59 kcal Atomic # 6 Polarization: 0.60 SS G_CDS: 2.01 Total: 2.61 kcal Atomic # 7 Polarization: 16.18 SS G_CDS: -0.82 Total: 15.35 kcal Atomic # 8 Polarization: 1.91 SS G_CDS: -5.16 Total: -3.26 kcal Atomic # 9 Polarization: -278.71 SS G_CDS: 3.50 Total: -275.21 kcal Atomic # 16 Polarization: -3.36 SS G_CDS: -0.32 Total: -3.68 kcal Total: -288.29 -2.49 -290.78 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. REAL300017445864.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 474.911 kcal (2) G-P(sol) polarization free energy of solvation -288.289 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 186.622 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.487 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -290.777 kcal (6) G-S(sol) free energy of system = (1) + (5) 184.134 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.34 seconds