Wall clock time and date at job start Thu Jan 16 2020 20:07:51 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 H 1.09001 * 109.46998 * 2 1 4 4 O 1.42895 * 109.47036 * 120.00035 * 2 1 3 5 5 C 1.52997 * 109.47164 * 240.00295 * 2 1 3 6 6 H 1.09001 * 109.47375 * 300.00034 * 5 2 1 7 7 N 1.46507 * 109.47235 * 59.99744 * 5 2 1 8 8 S 1.65590 * 120.00191 * 214.99817 * 7 5 2 9 9 O 1.42105 * 106.40323 * 178.54410 * 8 7 5 10 10 O 1.42105 * 106.40562 * 311.46122 * 8 7 5 11 11 C 1.76196 * 107.21811 * 65.00037 * 8 7 5 12 12 C 1.38212 * 120.00197 * 270.27122 * 11 8 7 13 13 C 1.38254 * 120.00239 * 179.97438 * 12 11 8 14 14 C 1.38221 * 119.99965 * 359.97438 * 13 12 11 15 15 C 1.38260 * 119.99961 * 359.97062 * 14 13 12 16 Xx 1.80996 * 120.00005 * 179.97438 * 15 14 13 17 16 F 8.25777 * 27.84773 * 254.00545 * 2 1 3 18 17 F 1.61001 * 89.99982 * 315.00678 * 16 15 14 19 18 F 1.61006 * 89.99967 * 135.00356 * 16 15 14 20 19 F 1.61006 * 89.99828 * 45.00369 * 16 15 14 21 20 F 1.60997 * 90.00121 * 225.00226 * 16 15 14 22 21 C 1.38213 * 119.99963 * 359.82246 * 15 14 13 23 22 C 1.50696 * 109.47238 * 179.97438 * 5 2 1 24 23 O 1.21928 * 119.99714 * 70.00245 * 23 5 2 25 24 O 1.21920 * 120.00809 * 250.00422 * 23 5 2 26 25 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 27 26 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 28 27 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 29 28 H 0.96695 * 114.00385 * 300.00682 * 4 2 1 30 29 H 0.96999 * 119.99233 * 35.00405 * 7 5 2 31 30 H 1.07996 * 119.99776 * 359.97438 * 12 11 8 32 31 H 1.07999 * 120.00071 * 179.97438 * 13 12 11 33 32 H 1.07997 * 119.99946 * 179.97438 * 14 13 12 34 33 H 1.07998 * 120.00487 * 179.97438 * 22 15 14 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 1 1.8934 1.0277 0.0000 4 8 2.0064 -0.6736 1.1667 5 6 2.0401 -0.7212 -1.2492 6 1 1.6767 -1.7488 -1.2493 7 7 1.5517 -0.0305 -2.4455 8 16 1.1579 -0.8982 -3.7997 9 8 0.6925 0.0425 -4.7578 10 8 2.2455 -1.7803 -4.0415 11 6 -0.2226 -1.9121 -3.3865 12 6 -0.0203 -3.1805 -2.8762 13 6 -1.1035 -3.9759 -2.5514 14 6 -2.3888 -3.5023 -2.7366 15 6 -2.5912 -2.2330 -3.2461 16 9 -5.7714 -1.0629 -3.7081 17 9 -4.6968 -3.0196 -4.1493 18 9 -3.8517 -0.2068 -2.8290 19 9 -4.6892 -2.1703 -2.0367 20 9 -3.8593 -1.0561 -4.9416 21 6 -1.5083 -1.4363 -3.5667 22 6 3.5470 -0.7206 -1.2496 23 8 4.1570 -1.3991 -0.4408 24 8 4.1563 -0.0418 -2.0585 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8899 27 1 -0.3633 0.5139 -0.8900 28 1 1.7210 -0.2702 1.9979 29 1 1.4591 0.9350 -2.4440 30 1 0.9839 -3.5503 -2.7311 31 1 -0.9455 -4.9672 -2.1530 32 1 -3.2350 -4.1238 -2.4833 33 1 -1.6663 -0.4450 -3.9650 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300017248290.mol2 34 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 20:07:51 Heat of formation + Delta-G solvation = 150.516709 kcal Electronic energy + Delta-G solvation = -33292.048864 eV Core-core repulsion = 27455.222384 eV Total energy + Delta-G solvation = -5836.826481 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 14.09 seconds Orbital eigenvalues (eV) -43.85077 -41.55557 -40.72504 -40.12851 -40.10339 -40.04856 -39.98277 -39.93570 -39.26418 -38.87346 -37.89136 -37.42009 -32.91308 -32.39243 -31.99935 -29.83015 -24.79632 -24.24533 -23.73261 -23.06628 -22.25200 -20.21403 -19.95705 -19.45363 -18.85686 -18.76628 -18.49425 -17.92116 -17.48337 -17.07089 -16.27429 -16.17306 -15.35111 -15.29918 -14.68340 -14.45737 -14.12757 -14.04568 -14.00953 -13.90931 -13.88125 -13.74864 -13.63424 -13.43504 -13.31738 -12.69109 -12.39267 -12.06533 -11.99975 -11.54932 -11.29919 -10.98174 -10.94181 -10.77110 -10.64577 -10.43936 -10.28689 -10.07248 -9.92263 -9.69865 -9.56340 -9.20283 -8.61211 -8.47654 -5.70770 -2.75362 -2.10078 -0.99941 -0.82159 -0.35658 -0.09682 0.20963 0.37569 1.45243 1.65288 1.81300 2.15704 2.30565 2.52664 3.14095 3.17111 3.37266 3.46132 3.58600 3.70501 3.83184 3.89314 4.05442 4.25524 4.39502 4.47655 4.49796 4.54212 4.56284 4.86863 5.20811 5.32457 5.41594 6.44947 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.015453 B = 0.004317 C = 0.004029 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1811.543791 B = 6484.570695 C = 6948.179769 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.192 4.192 2 C 0.123 3.877 3 H 0.172 0.828 4 O -0.540 6.540 5 C 0.244 3.756 6 H 0.287 0.713 7 N -0.905 5.905 8 S 2.694 3.306 9 O -0.912 6.912 10 O -0.873 6.873 11 C -0.662 4.662 12 C -0.024 4.024 13 C -0.064 4.064 14 C -0.096 4.096 15 C 0.395 3.605 16 F -0.286 7.286 17 F -0.603 7.603 18 F -0.574 7.574 19 F -0.574 7.574 20 F -0.603 7.603 21 C -0.048 4.048 22 C 0.534 3.466 23 O -0.213 6.213 24 O -0.262 6.262 25 H 0.092 0.908 26 H 0.140 0.860 27 H 0.084 0.916 28 H 0.441 0.559 29 H 0.481 0.519 30 H 0.254 0.746 31 H 0.228 0.772 32 H 0.123 0.877 33 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 52.488 2.907 22.045 57.004 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 -0.250 4.250 2 C 0.059 3.941 3 H 0.189 0.811 4 O -0.355 6.355 5 C 0.106 3.894 6 H 0.302 0.698 7 N -0.672 5.672 8 S 2.781 3.219 9 O -0.902 6.902 10 O -0.862 6.862 11 C -0.747 4.747 12 C -0.042 4.042 13 C -0.082 4.082 14 C -0.115 4.115 15 C 0.384 3.616 16 F -0.285 7.285 17 F -0.601 7.601 18 F -0.569 7.569 19 F -0.572 7.572 20 F -0.601 7.601 21 C -0.068 4.068 22 C 0.335 3.665 23 O -0.098 6.098 24 O -0.152 6.152 25 H 0.111 0.889 26 H 0.158 0.842 27 H 0.103 0.897 28 H 0.302 0.698 29 H 0.329 0.671 30 H 0.270 0.730 31 H 0.244 0.756 32 H 0.141 0.859 33 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 53.917 2.460 20.813 57.847 hybrid contribution -3.676 1.249 -0.217 3.888 sum 50.242 3.710 20.596 54.426 Atomic orbital electron populations 1.23411 0.85667 1.07408 1.08520 1.23193 0.90926 0.98624 0.81309 0.81095 1.86364 1.74555 1.57800 1.16831 1.27832 0.61982 1.09387 0.90149 0.69821 1.58530 1.50434 1.27780 1.30416 1.03111 0.73070 0.73703 0.71973 1.93810 1.81298 1.62293 1.52751 1.93787 1.48628 1.64111 1.79705 1.30721 1.08584 1.13704 1.21711 1.22067 1.03580 0.88349 0.90170 1.22014 0.84437 1.03314 0.98418 1.22338 1.01904 0.92179 0.95059 1.25056 0.49808 0.89900 0.96837 1.99919 1.63257 1.65632 1.99741 1.99879 1.91963 1.69935 1.98302 1.99878 1.98412 1.63360 1.95268 1.99891 1.95647 1.77644 1.84036 1.99900 1.91901 1.93830 1.74437 1.20970 0.88387 1.01979 0.95448 1.22833 0.80590 0.80280 0.82813 1.91469 1.15513 1.53569 1.49240 1.91513 1.18888 1.54747 1.50010 0.88938 0.84184 0.89681 0.69782 0.67068 0.73032 0.75573 0.85919 0.84319 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 351. 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 -0.19 1.68 9.38 71.98 0.68 2.36 16 2 C 0.12 -2.38 3.26 30.60 0.10 -2.28 16 3 H 0.17 -4.70 8.14 -2.39 -0.02 -4.72 16 4 O -0.54 10.28 12.35 -136.66 -1.69 8.59 16 5 C 0.24 -4.06 2.45 44.24 0.11 -3.95 16 6 H 0.29 -6.98 7.21 -2.39 -0.02 -7.00 16 7 N -0.91 9.21 4.21 -172.52 -0.73 8.49 16 8 S 2.69 15.87 5.65 -56.49 -0.32 15.55 16 9 O -0.91 -17.79 17.28 -128.00 -2.21 -20.00 16 10 O -0.87 -1.90 17.05 -128.00 -2.18 -4.08 16 11 C -0.66 -12.96 5.82 22.27 0.13 -12.83 16 12 C -0.02 -0.22 8.88 22.27 0.20 -0.03 16 13 C -0.06 -1.34 10.05 22.27 0.22 -1.12 16 14 C -0.10 -4.79 8.62 22.27 0.19 -4.60 16 15 C 0.40 26.34 4.82 22.27 0.11 26.45 16 16 F -0.29 -32.94 16.66 44.97 0.75 -32.19 16 17 F -0.60 -64.73 15.31 44.97 0.69 -64.04 16 18 F -0.57 -56.86 15.31 44.97 0.69 -56.17 16 19 F -0.57 -58.79 15.32 44.97 0.69 -58.11 16 20 F -0.60 -63.95 15.31 44.97 0.69 -63.26 16 21 C -0.05 -2.27 8.10 22.27 0.18 -2.09 16 22 C 0.53 -7.31 7.29 71.23 0.52 -6.80 16 23 O -0.21 2.24 17.20 23.53 0.40 2.64 16 24 O -0.26 2.34 17.36 19.06 0.33 2.68 16 25 H 0.09 -0.47 8.14 -2.39 -0.02 -0.49 16 26 H 0.14 -1.47 8.14 -2.39 -0.02 -1.49 16 27 H 0.08 -0.31 7.60 -2.39 -0.02 -0.33 16 28 H 0.44 -11.02 9.08 -74.06 -0.67 -11.69 16 29 H 0.48 -8.25 8.84 -96.75 -0.85 -9.11 16 30 H 0.25 -2.53 7.62 -2.91 -0.02 -2.55 16 31 H 0.23 1.64 8.06 -2.91 -0.02 1.62 16 32 H 0.12 7.33 7.40 -2.91 -0.02 7.31 16 33 H 0.14 7.63 6.96 -2.91 -0.02 7.61 16 Total: -1.00 -283.46 324.87 -2.16 -285.62 By element: Atomic # 1 Polarization: -19.12 SS G_CDS: -1.71 Total: -20.83 kcal Atomic # 6 Polarization: -7.32 SS G_CDS: 2.43 Total: -4.88 kcal Atomic # 7 Polarization: 9.21 SS G_CDS: -0.73 Total: 8.49 kcal Atomic # 8 Polarization: -4.83 SS G_CDS: -5.35 Total: -10.17 kcal Atomic # 9 Polarization: -277.27 SS G_CDS: 3.50 Total: -273.77 kcal Atomic # 16 Polarization: 15.87 SS G_CDS: -0.32 Total: 15.55 kcal Total: -283.46 -2.16 -285.62 kcal The number of atoms in the molecule is 33 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. REAL300017248290.mol2 34 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 436.139 kcal (2) G-P(sol) polarization free energy of solvation -283.459 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.680 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.164 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -285.622 kcal (6) G-S(sol) free energy of system = (1) + (5) 150.517 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.09 seconds