Wall clock time and date at job start Mon Jan 13 2020 20:39:52 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 O 1.42906 * 109.46748 * 2 1 4 4 C 1.42898 * 113.99821 * 179.97438 * 3 2 1 5 5 C 1.52999 * 109.47177 * 180.02562 * 4 3 2 6 6 N 1.46503 * 109.46829 * 294.99837 * 5 4 3 7 7 S 1.65601 * 120.00089 * 214.99804 * 6 5 4 8 8 O 1.42095 * 106.40276 * 178.54528 * 7 6 5 9 9 O 1.42102 * 106.40086 * 311.46466 * 7 6 5 10 10 C 1.76195 * 107.21557 * 65.00258 * 7 6 5 11 11 C 1.38240 * 120.00265 * 270.27366 * 10 7 6 12 12 C 1.38235 * 119.99815 * 180.02562 * 11 10 7 13 13 C 1.38230 * 120.00233 * 359.97438 * 12 11 10 14 Xx 1.81001 * 119.99929 * 179.97438 * 13 12 11 15 14 F 8.78769 * 144.08916 * 53.41111 * 4 1 2 16 15 F 1.60997 * 89.99960 * 135.00240 * 14 13 12 17 16 F 1.61003 * 90.00346 * 315.00256 * 14 13 12 18 17 F 1.60995 * 90.00327 * 225.00236 * 14 13 12 19 18 F 1.61009 * 90.00039 * 45.00197 * 14 13 12 20 19 C 1.38236 * 120.00052 * 359.95840 * 13 12 11 21 20 C 1.38227 * 119.99968 * 359.85823 * 20 13 12 22 21 C 1.50701 * 109.47086 * 55.00029 * 5 4 3 23 22 O 1.21917 * 119.99778 * 89.99961 * 22 5 4 24 23 O 1.21922 * 119.99752 * 270.00206 * 22 5 4 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 299.99993 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99822 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00178 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00290 * 2 1 3 30 29 H 1.09002 * 109.47367 * 300.00715 * 4 3 2 31 30 H 1.09000 * 109.46841 * 59.99911 * 4 3 2 32 31 H 1.08999 * 109.47008 * 175.00101 * 5 4 3 33 32 H 0.96997 * 120.00063 * 35.00494 * 6 5 4 34 33 H 1.07993 * 119.99856 * 359.97438 * 11 10 7 35 34 H 1.08004 * 119.99536 * 179.97438 * 12 11 10 36 35 H 1.07995 * 119.99922 * 180.02562 * 20 13 12 37 36 H 1.08006 * 120.00321 * 180.02562 * 21 20 13 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 8 2.0063 1.3474 0.0000 4 6 3.4308 1.4602 0.0006 5 6 3.8253 2.9385 0.0012 6 7 3.3877 3.5611 -1.2507 7 16 4.3061 4.7484 -1.9503 8 8 3.6396 5.1167 -3.1499 9 8 4.6182 5.6745 -0.9187 10 6 5.8311 4.0107 -2.4346 11 6 6.8963 3.9834 -1.5539 12 6 8.0929 3.4051 -1.9342 13 6 8.2242 2.8536 -3.1949 14 9 11.1829 1.4224 -4.1379 15 9 8.9902 0.8437 -4.3092 16 9 10.5923 3.3502 -3.0768 17 9 9.7040 2.8508 -5.1129 18 9 9.8785 1.3430 -2.2730 19 6 7.1586 2.8796 -4.0751 20 6 5.9608 3.4545 -3.6935 21 6 3.1670 3.6336 1.1650 22 8 3.7361 3.6916 2.2416 23 8 2.0652 4.1379 1.0299 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5139 -0.8900 27 1 1.8934 -0.5139 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 3.8333 0.9767 0.8907 30 1 3.8340 0.9766 -0.8892 31 1 4.9081 3.0256 0.0912 32 1 2.5600 3.2781 -1.6697 33 1 6.7938 4.4146 -0.5691 34 1 8.9252 3.3841 -1.2462 35 1 7.2610 2.4483 -5.0599 36 1 5.1281 3.4745 -4.3811 RHF calculation, no. of doubly occupied orbitals= 67 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008312808.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 20:39:52 Heat of formation + Delta-G solvation = 151.523437 kcal Electronic energy + Delta-G solvation = -34436.929744 eV Core-core repulsion = 28444.609300 eV Total energy + Delta-G solvation = -5992.320445 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 28.48 seconds Orbital eigenvalues (eV) -43.78863 -41.23174 -40.75140 -40.23325 -40.18042 -40.07923 -39.96955 -39.93442 -39.20016 -38.81833 -37.98697 -37.75768 -32.87665 -32.62143 -32.39167 -31.00934 -26.38295 -24.24075 -24.15173 -23.86177 -23.05738 -22.08832 -20.38492 -19.97841 -19.47508 -18.92923 -18.89652 -18.28335 -17.41572 -17.15839 -16.95419 -16.35018 -16.20431 -15.78705 -15.69569 -14.93222 -14.84678 -14.56473 -14.43039 -13.95428 -13.87969 -13.85338 -13.78760 -13.50051 -13.45213 -13.17190 -12.94240 -12.70080 -12.40740 -12.28964 -11.89372 -11.72698 -11.47227 -11.10024 -10.92071 -10.86811 -10.68523 -10.61657 -10.41338 -10.12363 -10.02070 -9.93976 -9.60775 -9.36876 -9.30998 -9.22960 -8.25539 -5.61817 -2.75877 -2.01599 -1.03401 -0.74208 -0.35017 -0.19831 0.30170 0.51988 1.37004 1.74627 1.87297 2.13962 2.25153 2.60854 2.82814 3.27256 3.38659 3.57347 3.77281 3.80715 3.93236 4.04751 4.24447 4.26247 4.29239 4.32402 4.40967 4.48749 4.58704 4.60023 4.63811 4.81951 5.09467 5.27668 5.35261 5.48527 5.67821 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.012315 B = 0.003288 C = 0.003045 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2273.194490 B = 8514.149396 C = 9192.499550 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.055 3.945 3 O -0.390 6.390 4 C 0.032 3.968 5 C 0.247 3.753 6 N -0.887 5.887 7 S 2.705 3.295 8 O -0.886 6.886 9 O -0.895 6.895 10 C -0.714 4.714 11 C 0.041 3.959 12 C -0.175 4.175 13 C 0.491 3.509 14 F -0.339 7.339 15 F -0.565 7.565 16 F -0.597 7.597 17 F -0.604 7.604 18 F -0.558 7.558 19 C -0.183 4.183 20 C 0.056 3.944 21 C 0.533 3.467 22 O -0.247 6.247 23 O -0.237 6.237 24 H 0.080 0.920 25 H 0.057 0.943 26 H 0.065 0.935 27 H 0.080 0.920 28 H 0.086 0.914 29 H 0.169 0.831 30 H 0.228 0.772 31 H 0.293 0.707 32 H 0.483 0.517 33 H 0.243 0.757 34 H 0.139 0.861 35 H 0.129 0.871 36 H 0.226 0.774 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -56.333 4.992 27.367 62.827 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 -0.220 4.220 2 C -0.019 4.019 3 O -0.309 6.309 4 C -0.045 4.045 5 C 0.109 3.891 6 N -0.656 5.656 7 S 2.792 3.208 8 O -0.876 6.876 9 O -0.884 6.884 10 C -0.798 4.798 11 C 0.023 3.977 12 C -0.194 4.194 13 C 0.481 3.519 14 F -0.339 7.339 15 F -0.563 7.563 16 F -0.594 7.594 17 F -0.601 7.601 18 F -0.555 7.555 19 C -0.202 4.202 20 C 0.038 3.962 21 C 0.334 3.666 22 O -0.134 6.134 23 O -0.124 6.124 24 H 0.098 0.902 25 H 0.077 0.923 26 H 0.084 0.916 27 H 0.098 0.902 28 H 0.105 0.895 29 H 0.187 0.813 30 H 0.243 0.757 31 H 0.308 0.692 32 H 0.332 0.668 33 H 0.259 0.741 34 H 0.156 0.844 35 H 0.147 0.853 36 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -56.927 6.420 27.871 63.708 hybrid contribution 2.760 -1.562 -1.304 3.429 sum -54.167 4.858 26.567 60.527 Atomic orbital electron populations 1.21842 0.93712 1.03375 1.03087 1.22911 0.95623 0.79670 1.03734 1.87848 1.17381 1.30632 1.95074 1.24940 0.86224 0.80723 1.12614 1.28444 1.02438 0.87704 0.70481 1.58729 1.36846 1.48802 1.21176 1.02902 0.71921 0.71767 0.74244 1.93786 1.72412 1.76500 1.44909 1.93800 1.83581 1.53568 1.57496 1.30877 1.21601 1.23421 1.03890 1.21485 0.84902 0.89375 1.01929 1.21928 1.02297 1.00712 0.94422 1.25693 0.53793 0.81166 0.91216 1.99999 1.89087 1.54226 1.90568 1.99875 1.79765 1.79230 1.97412 1.99883 1.92509 1.67398 1.99634 1.99883 1.97305 1.76602 1.86317 1.99873 1.88559 1.87239 1.79874 1.21906 0.91283 1.04572 1.02400 1.21294 0.93163 0.86765 0.94989 1.22868 0.84741 0.75458 0.83525 1.91527 1.61234 1.59681 1.00938 1.91445 1.20085 1.48141 1.52734 0.90154 0.92339 0.91599 0.90216 0.89539 0.81328 0.75749 0.69206 0.66830 0.74073 0.84352 0.85310 0.75714 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 605. 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 -0.16 1.59 10.28 71.98 0.74 2.33 16 2 C 0.05 -0.82 6.66 71.98 0.48 -0.34 16 3 O -0.39 7.20 9.48 -148.98 -1.41 5.79 16 4 C 0.03 -0.79 5.72 71.98 0.41 -0.37 16 5 C 0.25 -5.45 3.04 44.24 0.13 -5.32 16 6 N -0.89 17.14 5.13 -172.52 -0.89 16.25 16 7 S 2.70 -15.29 5.65 -56.49 -0.32 -15.61 16 8 O -0.89 -0.42 17.28 -128.00 -2.21 -2.63 16 9 O -0.89 2.24 17.05 -128.00 -2.18 0.06 16 10 C -0.71 -6.61 5.82 22.27 0.13 -6.48 16 11 C 0.04 0.67 8.89 22.27 0.20 0.87 16 12 C -0.17 -8.05 8.62 22.27 0.19 -7.85 16 13 C 0.49 32.58 4.82 22.27 0.11 32.69 16 14 F -0.34 -39.89 16.66 44.97 0.75 -39.14 16 15 F -0.57 -58.23 15.30 44.97 0.69 -57.55 16 16 F -0.60 -63.54 15.32 44.97 0.69 -62.85 16 17 F -0.60 -65.01 15.31 44.97 0.69 -64.32 16 18 F -0.56 -56.61 15.31 44.97 0.69 -55.93 16 19 C -0.18 -8.94 8.62 22.27 0.19 -8.74 16 20 C 0.06 1.14 9.52 22.27 0.21 1.35 16 21 C 0.53 -8.13 6.77 71.24 0.48 -7.64 16 22 O -0.25 2.65 18.00 19.06 0.34 3.00 16 23 O -0.24 2.57 17.51 19.37 0.34 2.90 16 24 H 0.08 -0.71 8.14 -2.39 -0.02 -0.73 16 25 H 0.06 -0.46 8.14 -2.39 -0.02 -0.48 16 26 H 0.06 -0.58 8.14 -2.39 -0.02 -0.60 16 27 H 0.08 -1.29 8.14 -2.39 -0.02 -1.31 16 28 H 0.09 -1.42 8.14 -2.39 -0.02 -1.44 16 29 H 0.17 -4.98 8.14 -2.39 -0.02 -5.00 16 30 H 0.23 -6.70 8.14 -2.39 -0.02 -6.72 16 31 H 0.29 -8.67 7.21 -2.39 -0.02 -8.68 16 32 H 0.48 -12.41 8.58 -96.75 -0.83 -13.24 16 33 H 0.24 -0.22 7.62 -2.91 -0.02 -0.24 16 34 H 0.14 7.54 7.40 -2.91 -0.02 7.51 16 35 H 0.13 7.58 7.40 -2.91 -0.02 7.56 16 36 H 0.23 1.58 7.62 -2.91 -0.02 1.56 16 Total: -1.00 -290.71 349.58 -0.62 -291.33 By element: Atomic # 1 Polarization: -20.74 SS G_CDS: -1.07 Total: -21.81 kcal Atomic # 6 Polarization: -2.78 SS G_CDS: 3.28 Total: 0.50 kcal Atomic # 7 Polarization: 17.14 SS G_CDS: -0.89 Total: 16.25 kcal Atomic # 8 Polarization: 14.24 SS G_CDS: -5.12 Total: 9.12 kcal Atomic # 9 Polarization: -283.28 SS G_CDS: 3.50 Total: -279.78 kcal Atomic # 16 Polarization: -15.29 SS G_CDS: -0.32 Total: -15.61 kcal Total: -290.71 -0.62 -291.33 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. REAL300008312808.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 442.851 kcal (2) G-P(sol) polarization free energy of solvation -290.711 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.140 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.617 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -291.328 kcal (6) G-S(sol) free energy of system = (1) + (5) 151.523 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.48 seconds