Wall clock time and date at job start Mon Jan 13 2020 18:56:01 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 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 H 1.09005 * 112.84761 * 10.32732 * 4 2 1 6 6 C 1.53785 * 113.61369 * 239.13919 * 4 2 1 7 7 C 1.53780 * 87.08016 * 220.01516 * 6 4 2 8 8 C 1.53777 * 113.61834 * 141.52769 * 4 2 1 9 9 H 1.08998 * 113.70673 * 254.48453 * 8 4 2 10 10 N 1.46500 * 113.65368 * 25.42870 * 8 4 2 11 11 S 1.65600 * 119.99805 * 211.95078 * 10 8 4 12 12 O 1.42106 * 106.39930 * 178.53709 * 11 10 8 13 13 O 1.42095 * 106.40159 * 311.45216 * 11 10 8 14 14 C 1.76199 * 107.22049 * 64.99612 * 11 10 8 15 15 C 1.38212 * 119.99702 * 270.27275 * 14 11 10 16 16 C 1.38254 * 119.99866 * 180.02562 * 15 14 11 17 17 C 1.38219 * 120.00249 * 359.97438 * 16 15 14 18 18 C 1.38256 * 119.99439 * 359.97438 * 17 16 15 19 Xx 1.81006 * 119.99840 * 179.97438 * 18 17 16 20 19 F 7.41331 * 80.16947 * 305.56264 * 2 1 3 21 20 F 1.61003 * 89.99857 * 315.00208 * 19 18 17 22 21 F 1.61001 * 89.99848 * 135.00021 * 19 18 17 23 22 F 1.61001 * 89.99719 * 45.00009 * 19 18 17 24 23 F 1.60995 * 89.99986 * 225.00075 * 19 18 17 25 24 C 1.38215 * 120.00488 * 359.81491 * 18 17 16 26 25 H 1.08997 * 113.61478 * 334.56092 * 6 4 2 27 26 H 1.08994 * 113.61720 * 105.46882 * 6 4 2 28 27 H 1.09000 * 113.61809 * 139.97674 * 7 6 4 29 28 H 1.09006 * 113.61555 * 270.87854 * 7 6 4 30 29 H 0.96995 * 119.99856 * 31.93963 * 10 8 4 31 30 H 1.08003 * 120.00266 * 359.97438 * 15 14 11 32 31 H 1.08000 * 120.00052 * 179.97438 * 16 15 14 33 32 H 1.07994 * 120.00556 * 179.97438 * 17 16 15 34 33 H 1.08000 * 120.00230 * 180.02562 * 25 18 17 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 1 1.3287 -2.1665 -0.1699 6 6 2.9068 -1.4713 1.2165 7 6 3.9230 -2.0973 0.2468 8 6 3.2362 -1.2910 -0.8705 9 1 3.1279 -1.8431 -1.8041 10 7 3.8034 0.0460 -1.0628 11 16 4.5789 0.4208 -2.4771 12 8 4.9775 1.7804 -2.3681 13 8 5.4919 -0.6390 -2.7272 14 6 3.3771 0.3563 -3.7640 15 6 3.1481 -0.8291 -4.4369 16 6 2.2054 -0.8796 -5.4470 17 6 1.4917 0.2552 -5.7836 18 6 1.7201 1.4406 -5.1098 19 9 -0.0465 4.2482 -5.9420 20 9 1.0304 2.6170 -7.1119 21 9 0.5415 3.2366 -3.9901 22 9 -0.5712 2.0616 -5.5919 23 9 2.1431 3.7920 -5.5102 24 6 2.6594 1.4901 -4.0970 25 1 3.2381 -0.5257 1.6455 26 1 2.5312 -2.1685 1.9654 27 1 4.9523 -1.7931 0.4365 28 1 3.8131 -3.1761 0.1357 29 1 3.7245 0.7117 -0.3618 30 1 3.7061 -1.7157 -4.1741 31 1 2.0268 -1.8057 -5.9730 32 1 0.7557 0.2159 -6.5729 33 1 2.8375 2.4160 -3.5704 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300008021427.mol2 34 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 18:56:01 Heat of formation + Delta-G solvation = 193.251305 kcal Electronic energy + Delta-G solvation = -32494.500980 eV Core-core repulsion = 26849.983662 eV Total energy + Delta-G solvation = -5644.517318 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 14.01 seconds Orbital eigenvalues (eV) -44.48367 -44.34378 -44.26379 -44.15860 -43.70132 -41.16378 -40.82572 -38.55348 -38.09357 -37.14137 -34.77469 -33.52839 -33.27481 -32.66214 -27.22811 -25.80977 -25.15505 -24.16399 -21.31959 -20.73039 -19.90131 -19.21407 -18.81249 -17.66901 -17.61205 -16.83820 -16.33218 -16.18165 -15.78457 -15.62798 -15.49074 -15.30054 -15.21177 -15.17182 -15.07974 -14.86204 -14.52677 -14.30218 -14.27508 -14.20425 -14.17234 -13.82895 -13.78468 -13.72883 -13.69570 -13.59942 -13.45709 -13.34152 -13.27368 -13.21330 -12.47521 -12.37109 -12.29729 -11.97972 -11.63130 -11.56303 -11.38127 -11.14495 -10.99888 -10.44414 -10.19830 -10.10234 -9.21362 -5.35774 -4.90403 -3.38860 -1.21950 -0.88722 -0.78589 1.44779 1.82102 2.42480 2.50874 2.68078 3.01523 3.13484 3.22915 3.36462 3.60650 3.74764 3.87150 3.99283 4.03091 4.08906 4.12139 4.39224 4.43110 4.46699 4.75996 4.88342 4.90416 5.00084 5.03391 5.21211 5.26050 5.68524 6.13098 8.22503 8.48933 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.013377 B = 0.004998 C = 0.004432 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2092.691365 B = 5600.914809 C = 6315.782782 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.758 6.758 2 C 0.477 3.523 3 O -0.712 6.712 4 C -0.195 4.195 5 H 0.107 0.893 6 C -0.126 4.126 7 C -0.122 4.122 8 C 0.138 3.862 9 H 0.134 0.866 10 N -1.077 6.077 11 S 2.711 3.289 12 O -0.983 6.983 13 O -0.933 6.933 14 C -0.636 4.636 15 C 0.002 3.998 16 C -0.038 4.038 17 C -0.056 4.056 18 C 0.313 3.687 19 F -0.204 7.204 20 F -0.148 7.148 21 F -0.173 7.173 22 F -0.158 7.158 23 F -0.174 7.174 24 C -0.036 4.036 25 H 0.056 0.944 26 H 0.078 0.922 27 H 0.085 0.915 28 H 0.130 0.870 29 H 0.428 0.572 30 H 0.230 0.770 31 H 0.259 0.741 32 H 0.217 0.783 33 H 0.166 0.834 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.692 -16.475 -11.716 22.869 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 -0.677 6.677 2 C 0.317 3.683 3 O -0.628 6.628 4 C -0.217 4.217 5 H 0.125 0.875 6 C -0.164 4.164 7 C -0.161 4.161 8 C 0.030 3.970 9 H 0.151 0.849 10 N -0.844 5.844 11 S 2.795 3.205 12 O -0.974 6.974 13 O -0.923 6.923 14 C -0.719 4.719 15 C -0.016 4.016 16 C -0.054 4.054 17 C -0.074 4.074 18 C 0.307 3.693 19 F -0.204 7.204 20 F -0.146 7.146 21 F -0.171 7.171 22 F -0.156 7.156 23 F -0.173 7.173 24 C -0.055 4.055 25 H 0.075 0.925 26 H 0.096 0.904 27 H 0.103 0.897 28 H 0.148 0.852 29 H 0.271 0.729 30 H 0.246 0.754 31 H 0.275 0.725 32 H 0.233 0.767 33 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges 11.387 -16.042 -11.942 23.013 hybrid contribution -2.098 2.518 0.189 3.283 sum 9.289 -13.524 -11.753 20.182 Atomic orbital electron populations 1.90606 1.21461 1.91805 1.63878 1.19125 0.85612 0.88708 0.74827 1.90392 1.73075 1.36725 1.62650 1.23914 0.97415 0.99929 1.00439 0.87529 1.22708 0.96886 1.00577 0.96251 1.23381 0.98506 1.01046 0.93136 1.21781 0.92722 0.82233 1.00258 0.84888 1.55415 1.74430 1.22042 1.32533 1.01700 0.73394 0.73051 0.72342 1.93592 1.81258 1.36532 1.86003 1.93623 1.57382 1.56158 1.85137 1.31950 1.20336 0.96771 1.22827 1.22431 0.92997 0.96508 0.89691 1.22617 0.91041 0.95511 0.96278 1.22946 1.00848 0.83355 1.00210 1.27719 0.87117 0.53048 1.01389 2.00000 1.64776 1.93392 1.62251 1.99918 1.64836 1.98945 1.50949 1.99927 1.88062 1.90385 1.38768 1.99923 1.62608 1.74231 1.78879 1.99918 1.34161 1.95169 1.88015 1.21321 0.90001 1.01310 0.92852 0.92490 0.90371 0.89662 0.85179 0.72896 0.75372 0.72470 0.76672 0.81651 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 341. 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 -0.76 -52.51 18.00 19.05 0.34 -52.17 16 2 C 0.48 27.91 7.32 71.23 0.52 28.43 16 3 O -0.71 -44.10 14.54 19.04 0.28 -43.82 16 4 C -0.19 -7.63 4.18 -11.02 -0.05 -7.68 16 5 H 0.11 3.79 8.14 -2.38 -0.02 3.77 16 6 C -0.13 -4.10 7.46 31.12 0.23 -3.87 16 7 C -0.12 -2.72 7.88 31.18 0.25 -2.47 16 8 C 0.14 3.87 4.29 45.58 0.20 4.06 16 9 H 0.13 2.30 7.71 -2.39 -0.02 2.28 16 10 N -1.08 -35.44 4.73 -166.95 -0.79 -36.23 16 11 S 2.71 75.08 5.69 -56.49 -0.32 74.76 16 12 O -0.98 -35.80 17.28 -128.00 -2.21 -38.02 16 13 O -0.93 -22.36 17.05 -128.00 -2.18 -24.55 16 14 C -0.64 -14.58 5.95 22.27 0.13 -14.45 16 15 C 0.00 0.02 9.18 22.27 0.20 0.22 16 16 C -0.04 -0.18 10.05 22.27 0.22 0.04 16 17 C -0.06 -0.83 8.62 22.27 0.19 -0.64 16 18 C 0.31 9.00 4.82 22.27 0.11 9.11 16 19 F -0.20 -10.08 16.66 44.97 0.75 -9.33 16 20 F -0.15 -5.27 15.32 44.97 0.69 -4.58 16 21 F -0.17 -8.64 15.30 44.97 0.69 -7.95 16 22 F -0.16 -6.35 15.31 44.97 0.69 -5.66 16 23 F -0.17 -7.54 15.32 44.97 0.69 -6.85 16 24 C -0.04 -1.10 8.10 22.27 0.18 -0.92 16 25 H 0.06 2.13 8.03 -2.39 -0.02 2.11 16 26 H 0.08 2.22 8.14 -2.39 -0.02 2.20 16 27 H 0.08 1.76 8.14 -2.39 -0.02 1.74 16 28 H 0.13 1.88 8.14 -2.38 -0.02 1.86 16 29 H 0.43 17.11 6.47 -96.75 -0.63 16.48 16 30 H 0.23 0.18 7.62 -2.91 -0.02 0.16 16 31 H 0.26 -2.27 8.06 -2.91 -0.02 -2.29 16 32 H 0.22 2.09 7.40 -2.91 -0.02 2.07 16 33 H 0.17 6.07 6.96 -2.91 -0.02 6.05 16 Total: -1.00 -106.10 317.86 -0.02 -106.13 By element: Atomic # 1 Polarization: 37.26 SS G_CDS: -0.83 Total: 36.44 kcal Atomic # 6 Polarization: 9.65 SS G_CDS: 2.19 Total: 11.84 kcal Atomic # 7 Polarization: -35.44 SS G_CDS: -0.79 Total: -36.23 kcal Atomic # 8 Polarization: -154.77 SS G_CDS: -3.77 Total: -158.55 kcal Atomic # 9 Polarization: -37.89 SS G_CDS: 3.50 Total: -34.38 kcal Atomic # 16 Polarization: 75.08 SS G_CDS: -0.32 Total: 74.76 kcal Total: -106.10 -0.02 -106.13 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. REAL300008021427.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 299.377 kcal (2) G-P(sol) polarization free energy of solvation -106.104 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 193.272 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.021 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.125 kcal (6) G-S(sol) free energy of system = (1) + (5) 193.251 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.01 seconds