Wall clock time and date at job start Thu Jan 16 2020 19:37:37 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 C 1.50707 * 109.87073 * 2 1 4 4 O 1.21926 * 119.99799 * 59.30039 * 3 2 1 5 5 O 1.21921 * 119.99843 * 239.29770 * 3 2 1 6 6 C 1.54320 * 109.88081 * 121.17399 * 2 1 3 7 7 C 1.55156 * 102.93917 * 97.22807 * 6 2 1 8 8 C 1.54907 * 101.58616 * 35.50139 * 7 6 2 9 9 N 1.47020 * 109.88096 * 238.98586 * 2 1 3 10 10 S 1.65595 * 125.64966 * 59.50430 * 9 2 1 11 11 O 1.42098 * 106.40519 * 23.53568 * 10 9 2 12 12 O 1.42108 * 106.40334 * 156.45866 * 10 9 2 13 13 C 1.76202 * 107.21884 * 269.99525 * 10 9 2 14 14 C 1.38240 * 119.99889 * 270.27752 * 13 10 9 15 15 C 1.38237 * 119.99629 * 179.97438 * 14 13 10 16 16 C 1.38230 * 120.00061 * 359.97270 * 15 14 13 17 Xx 1.81005 * 119.99947 * 179.97438 * 16 15 14 18 17 F 9.09492 * 45.18437 * 229.66119 * 2 1 3 19 18 F 1.60994 * 90.00092 * 134.99937 * 17 16 15 20 19 F 1.61010 * 89.99879 * 315.00205 * 17 16 15 21 20 F 1.60998 * 90.00201 * 225.00368 * 17 16 15 22 21 F 1.61003 * 90.00067 * 44.99969 * 17 16 15 23 22 C 1.38234 * 120.00336 * 359.96296 * 16 15 14 24 23 C 1.38230 * 120.00076 * 89.99973 * 13 10 9 25 24 H 1.09001 * 109.47002 * 181.01300 * 1 2 3 26 25 H 1.08993 * 109.46955 * 301.01737 * 1 2 3 27 26 H 1.09000 * 109.47050 * 61.01566 * 1 2 3 28 27 H 1.08997 * 110.72098 * 215.58751 * 6 2 1 29 28 H 1.08999 * 110.72185 * 338.86554 * 6 2 1 30 29 H 1.09003 * 111.00633 * 153.57658 * 7 6 2 31 30 H 1.08996 * 111.00653 * 277.42263 * 7 6 2 32 31 H 1.09001 * 110.37141 * 81.82438 * 8 7 6 33 32 H 1.08997 * 110.36930 * 204.15198 * 8 7 6 34 33 H 1.08000 * 120.00049 * 359.97377 * 14 13 10 35 34 H 1.08003 * 119.99472 * 179.97438 * 15 14 13 36 35 H 1.07996 * 120.00071 * 180.02562 * 23 16 15 37 36 H 1.08001 * 119.99994 * 0.20793 * 24 13 10 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 6 2.0423 1.4173 0.0000 4 8 1.7425 2.1739 0.9080 5 8 2.7565 1.8074 -0.9079 6 6 2.0549 -0.7512 1.2417 7 6 2.3519 -2.1704 0.6893 8 6 2.8569 -1.8487 -0.7394 9 7 2.0300 -0.7124 -1.1849 10 16 1.7161 -0.3060 -2.7592 11 8 1.3881 1.0767 -2.7590 12 8 2.7742 -0.8537 -3.5338 13 6 0.2535 -1.1642 -3.2378 14 6 0.3433 -2.4277 -3.7913 15 6 -0.8042 -3.1012 -4.1662 16 6 -2.0415 -2.5114 -3.9871 17 9 -4.8803 -4.1763 -4.9177 18 9 -4.2444 -2.9729 -3.0912 19 9 -2.8435 -3.8131 -5.8661 20 9 -4.1057 -2.0511 -5.1685 21 9 -2.9824 -4.7349 -3.7888 22 6 -2.1314 -1.2484 -3.4324 23 6 -0.9841 -0.5763 -3.0544 24 1 -0.3633 -1.0275 0.0182 25 1 -0.3633 0.5295 0.8807 26 1 -0.3633 0.4980 -0.8990 27 1 2.9656 -0.2854 1.6179 28 1 1.2918 -0.7918 2.0189 29 1 3.1271 -2.6636 1.2759 30 1 1.4453 -2.7745 0.6565 31 1 3.9092 -1.5656 -0.7151 32 1 2.7089 -2.7060 -1.3960 33 1 1.3100 -2.8887 -3.9308 34 1 -0.7340 -4.0882 -4.5990 35 1 -3.0981 -0.7878 -3.2921 36 1 -1.0544 0.4104 -2.6209 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 REAL300017146071.mol2 37 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 19:37:37 Heat of formation + Delta-G solvation = 182.706307 kcal Electronic energy + Delta-G solvation = -34792.580044 eV Core-core repulsion = 28992.067842 eV Total energy + Delta-G solvation = -5800.512202 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 19.56 seconds Orbital eigenvalues (eV) -44.41701 -44.26572 -44.22327 -44.12242 -43.59551 -41.24885 -40.67073 -38.46249 -38.01845 -36.92723 -34.76616 -33.23827 -32.95098 -32.06933 -31.78958 -26.82335 -24.78276 -24.61544 -23.73541 -22.19923 -21.05428 -20.14546 -18.89560 -17.99922 -17.62258 -17.09562 -16.58074 -16.50864 -16.19678 -15.76216 -15.57216 -15.49885 -15.35243 -15.25712 -15.14538 -14.78549 -14.65169 -14.44227 -14.42216 -14.23376 -14.20491 -14.17989 -14.05726 -13.93788 -13.72625 -13.64362 -13.56301 -13.38854 -13.20268 -13.10777 -13.06292 -13.01406 -12.62835 -12.38350 -12.31235 -12.26804 -11.98393 -11.89738 -11.52559 -11.42688 -11.41710 -11.04285 -10.40304 -10.11462 -9.98278 -9.04227 -5.29024 -4.82586 -3.47395 -1.44462 -0.85807 -0.73120 1.30465 1.97704 2.44587 2.67404 2.73122 2.82527 3.16970 3.28808 3.41142 3.72241 3.74851 3.83006 3.90295 4.01937 4.13477 4.17678 4.28217 4.31869 4.39864 4.50900 4.59111 4.64497 4.75677 4.96911 5.01314 5.07218 5.09098 5.25398 5.39073 5.48540 5.58073 8.26650 8.54418 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.016712 B = 0.003623 C = 0.003570 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1675.015936 B = 7726.661831 C = 7840.650608 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C 0.114 3.886 3 C 0.466 3.534 4 O -0.743 6.743 5 O -0.712 6.712 6 C -0.105 4.105 7 C -0.111 4.111 8 C 0.104 3.896 9 N -0.981 5.981 10 S 2.710 3.290 11 O -0.953 6.953 12 O -0.964 6.964 13 C -0.671 4.671 14 C 0.061 3.939 15 C -0.112 4.112 16 C 0.386 3.614 17 F -0.206 7.206 18 F -0.157 7.157 19 F -0.160 7.160 20 F -0.166 7.166 21 F -0.151 7.151 22 C -0.118 4.118 23 C 0.043 3.957 24 H 0.105 0.895 25 H 0.068 0.932 26 H 0.047 0.953 27 H 0.040 0.960 28 H 0.095 0.905 29 H 0.105 0.895 30 H 0.109 0.891 31 H 0.053 0.947 32 H 0.120 0.880 33 H 0.228 0.772 34 H 0.215 0.785 35 H 0.202 0.798 36 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.410 -16.277 -4.010 17.107 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 -0.212 4.212 2 C 0.024 3.976 3 C 0.304 3.696 4 O -0.662 6.662 5 O -0.629 6.629 6 C -0.144 4.144 7 C -0.149 4.149 8 C -0.020 4.020 9 N -0.821 5.821 10 S 2.799 3.201 11 O -0.944 6.944 12 O -0.954 6.954 13 C -0.755 4.755 14 C 0.043 3.957 15 C -0.130 4.130 16 C 0.381 3.619 17 F -0.206 7.206 18 F -0.156 7.156 19 F -0.158 7.158 20 F -0.165 7.165 21 F -0.150 7.150 22 C -0.136 4.136 23 C 0.025 3.975 24 H 0.124 0.876 25 H 0.087 0.913 26 H 0.066 0.934 27 H 0.059 0.941 28 H 0.113 0.887 29 H 0.124 0.876 30 H 0.127 0.873 31 H 0.072 0.928 32 H 0.138 0.862 33 H 0.245 0.755 34 H 0.232 0.768 35 H 0.219 0.781 36 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges -2.770 -15.295 -4.641 16.222 hybrid contribution -1.780 -0.311 -0.267 1.827 sum -4.550 -15.606 -4.907 16.980 Atomic orbital electron populations 1.22227 0.92366 1.03791 1.02793 1.21802 0.95848 0.93847 0.86077 1.19394 0.79561 0.88168 0.82486 1.90593 1.69687 1.60394 1.45524 1.90612 1.47493 1.80640 1.44107 1.22434 1.00879 0.96087 0.95022 1.22845 1.03693 0.94578 0.93801 1.22417 0.94223 0.87347 0.98026 1.58173 1.62486 1.41031 1.20413 1.01477 0.73816 0.73084 0.71766 1.93657 1.84623 1.30439 1.85638 1.93530 1.52500 1.80705 1.68702 1.32019 1.20116 1.10024 1.13332 1.21659 0.97192 0.88918 0.87942 1.22251 0.82953 1.05975 1.01775 1.27963 0.51788 0.82696 0.99489 2.00000 1.76093 1.52100 1.92437 1.99921 1.87715 1.55776 1.72183 1.99919 1.56924 1.77882 1.81095 1.99920 1.90156 1.28180 1.98222 1.99919 1.60667 1.54466 1.99938 1.21997 1.03203 0.89689 0.98727 1.21421 0.85485 0.99483 0.91156 0.87594 0.91341 0.93384 0.94105 0.88690 0.87642 0.87297 0.92812 0.86188 0.75546 0.76839 0.78095 0.78896 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 433. 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 -0.15 -4.78 8.16 71.98 0.59 -4.19 16 2 C 0.11 4.50 0.81 3.21 0.00 4.50 16 3 C 0.47 27.88 6.11 71.24 0.43 28.32 16 4 O -0.74 -50.26 17.75 19.03 0.34 -49.92 16 5 O -0.71 -47.94 14.75 26.04 0.38 -47.56 16 6 C -0.10 -3.31 5.96 31.78 0.19 -3.12 16 7 C -0.11 -2.06 7.08 31.99 0.23 -1.83 16 8 C 0.10 2.38 6.98 86.85 0.61 2.98 16 9 N -0.98 -31.98 2.85 -466.71 -1.33 -33.31 16 10 S 2.71 87.70 5.05 -56.49 -0.29 87.41 16 11 O -0.95 -42.64 13.72 -118.99 -1.63 -44.27 16 12 O -0.96 -31.71 16.88 -128.00 -2.16 -33.87 16 13 C -0.67 -12.31 5.97 22.27 0.13 -12.18 16 14 C 0.06 0.62 9.52 22.27 0.21 0.84 16 15 C -0.11 -1.19 8.62 22.27 0.19 -1.00 16 16 C 0.39 6.66 4.82 22.27 0.11 6.76 16 17 F -0.21 -7.81 16.66 44.97 0.75 -7.06 16 18 F -0.16 -4.62 15.31 44.97 0.69 -3.94 16 19 F -0.16 -4.54 15.31 44.97 0.69 -3.85 16 20 F -0.17 -5.03 15.31 44.97 0.69 -4.34 16 21 F -0.15 -4.15 15.31 44.97 0.69 -3.46 16 22 C -0.12 -1.77 8.62 22.27 0.19 -1.58 16 23 C 0.04 0.72 8.46 22.27 0.19 0.91 16 24 H 0.11 2.11 8.14 -2.39 -0.02 2.09 16 25 H 0.07 2.32 8.07 -2.39 -0.02 2.30 16 26 H 0.05 1.45 4.88 -2.39 -0.01 1.44 16 27 H 0.04 1.53 7.85 -2.39 -0.02 1.51 16 28 H 0.09 2.62 7.83 -2.39 -0.02 2.60 16 29 H 0.11 1.47 8.14 -2.39 -0.02 1.45 16 30 H 0.11 1.31 8.14 -2.39 -0.02 1.29 16 31 H 0.05 1.42 8.14 -2.39 -0.02 1.40 16 32 H 0.12 1.49 8.14 -2.39 -0.02 1.47 16 33 H 0.23 0.81 7.62 -2.91 -0.02 0.78 16 34 H 0.22 1.28 7.40 -2.91 -0.02 1.26 16 35 H 0.20 2.51 7.40 -2.91 -0.02 2.49 16 36 H 0.19 3.40 6.09 -2.91 -0.02 3.39 16 Total: -1.00 -101.91 327.87 1.64 -100.27 By element: Atomic # 1 Polarization: 23.74 SS G_CDS: -0.25 Total: 23.49 kcal Atomic # 6 Polarization: 17.34 SS G_CDS: 3.07 Total: 20.41 kcal Atomic # 7 Polarization: -31.98 SS G_CDS: -1.33 Total: -33.31 kcal Atomic # 8 Polarization: -172.55 SS G_CDS: -3.07 Total: -175.62 kcal Atomic # 9 Polarization: -26.16 SS G_CDS: 3.50 Total: -22.65 kcal Atomic # 16 Polarization: 87.70 SS G_CDS: -0.29 Total: 87.41 kcal Total: -101.91 1.64 -100.27 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. REAL300017146071.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 282.975 kcal (2) G-P(sol) polarization free energy of solvation -101.910 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 181.065 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.641 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.269 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.706 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.57 seconds