Wall clock time and date at job start Mon Jan 13 2020 21:59:07 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 1.52999 * 109.46623 * 2 1 4 4 C 1.53002 * 109.47069 * 65.00288 * 3 2 1 5 5 C 1.53003 * 109.47015 * 184.99741 * 3 2 1 6 6 N 1.46500 * 109.47377 * 180.02562 * 5 3 2 7 7 S 1.65597 * 120.00082 * 215.00290 * 6 5 3 8 8 O 1.42097 * 106.40608 * 178.53902 * 7 6 5 9 9 O 1.42107 * 106.40127 * 311.46156 * 7 6 5 10 10 C 1.76207 * 107.21962 * 64.99759 * 7 6 5 11 11 C 1.38231 * 119.99992 * 270.27547 * 10 7 6 12 12 C 1.38230 * 119.99940 * 179.97438 * 11 10 7 13 13 C 1.38235 * 119.99991 * 359.97438 * 12 11 10 14 Xx 1.81002 * 120.00038 * 179.97438 * 13 12 11 15 14 F 9.12362 * 101.13615 * 284.71809 * 2 1 3 16 15 F 1.61004 * 90.00006 * 134.99823 * 14 13 12 17 16 F 1.60995 * 90.00086 * 314.99977 * 14 13 12 18 17 F 1.60993 * 90.00222 * 224.99804 * 14 13 12 19 18 F 1.61006 * 89.99915 * 44.99943 * 14 13 12 20 19 C 1.38231 * 120.00071 * 359.95240 * 13 12 11 21 20 C 1.38227 * 119.99607 * 90.00071 * 10 7 6 22 21 C 1.50695 * 109.47135 * 300.00504 * 5 3 2 23 22 O 1.21926 * 120.00459 * 69.99762 * 22 5 3 24 23 O 1.21925 * 119.99889 * 249.99587 * 22 5 3 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 30 29 H 1.08994 * 109.47465 * 305.00017 * 3 2 1 31 30 H 1.08994 * 109.47199 * 59.99565 * 4 3 2 32 31 H 1.09001 * 109.46743 * 179.97438 * 4 3 2 33 32 H 1.09000 * 109.47048 * 299.99452 * 4 3 2 34 33 H 1.09000 * 109.46883 * 59.99966 * 5 3 2 35 34 H 0.96996 * 119.99543 * 34.99914 * 6 5 3 36 35 H 1.08000 * 120.00241 * 359.97249 * 11 10 7 37 36 H 1.08010 * 120.00374 * 179.97438 * 12 11 10 38 37 H 1.07999 * 120.00251 * 180.02562 * 20 13 12 39 38 H 1.08006 * 120.00538 * 0.20492 * 21 10 7 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 2.0399 1.4425 0.0000 4 6 1.6352 2.1265 1.3074 5 6 3.5648 1.4445 -0.1257 6 7 4.0531 2.8257 -0.1251 7 16 5.3649 3.2405 -1.0467 8 8 5.5631 4.6349 -0.8582 9 8 6.3673 2.2697 -0.7780 10 6 4.9052 3.0270 -2.7343 11 6 5.1049 1.8088 -3.3562 12 6 4.7438 1.6411 -4.6799 13 6 4.1825 2.6916 -5.3816 14 9 3.2922 2.2743 -8.6581 15 9 2.3104 3.2137 -6.8276 16 9 5.1102 1.7308 -7.4027 17 9 4.3856 3.8880 -7.4782 18 9 3.0350 1.0565 -6.7521 19 6 3.9815 3.9094 -4.7593 20 6 4.3397 4.0761 -3.4345 21 6 4.1657 0.6992 1.0381 22 8 4.0362 -0.5104 1.1199 23 8 4.7814 1.3058 1.8981 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 1.6053 1.9816 -0.8417 30 1 2.0698 1.5875 2.1491 31 1 1.9988 3.1541 1.3075 32 1 0.5488 2.1252 1.3970 33 1 3.8532 0.9571 -1.0570 34 1 3.6081 3.4971 0.4152 35 1 5.5431 0.9879 -2.8079 36 1 4.9002 0.6894 -5.1661 37 1 3.5426 4.7300 -5.3073 38 1 4.1827 5.0276 -2.9483 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007707376.mol2 39 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 21:59:07 Heat of formation + Delta-G solvation = 185.029325 kcal Electronic energy + Delta-G solvation = -34744.137353 eV Core-core repulsion = 28916.414406 eV Total energy + Delta-G solvation = -5827.722947 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 12.55 seconds Orbital eigenvalues (eV) -43.98122 -41.61570 -40.74258 -40.13830 -40.13035 -40.04814 -40.02077 -39.80983 -39.14105 -38.87103 -37.76128 -36.16068 -32.63237 -32.38393 -31.20935 -29.47555 -25.58329 -24.22447 -24.15425 -23.59081 -22.08832 -21.57465 -20.28292 -19.94467 -19.30500 -18.98823 -18.70046 -17.73069 -17.05814 -16.38678 -16.19856 -16.19216 -15.87337 -15.76222 -14.95795 -14.78394 -14.62258 -14.36264 -13.92734 -13.90968 -13.83913 -13.70453 -13.55782 -13.36559 -13.04144 -12.94524 -12.77401 -12.71656 -12.55540 -12.12164 -12.05813 -11.96232 -11.65763 -11.42725 -11.01887 -10.97916 -10.69352 -10.61327 -10.51225 -10.31169 -10.10823 -9.96454 -9.82703 -9.62943 -9.26685 -8.66766 -8.52975 -5.62206 -2.80607 -1.97869 -1.04718 -0.73467 -0.33364 -0.21047 0.32904 0.50818 1.62801 1.81479 1.92402 2.17134 2.35518 2.62408 3.28014 3.30056 3.37220 3.41544 3.55604 3.77177 3.87375 3.90880 4.26645 4.30359 4.32114 4.34440 4.37609 4.49548 4.55880 4.61726 4.63719 4.69464 4.81086 5.08331 5.21053 5.26306 5.28832 5.47396 5.53770 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012112 B = 0.003727 C = 0.003266 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2311.182164 B = 7510.713483 C = 8570.153113 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C -0.156 4.156 3 C -0.095 4.095 4 C -0.194 4.194 5 C 0.235 3.765 6 N -0.902 5.902 7 S 2.707 3.293 8 O -0.887 6.887 9 O -0.898 6.898 10 C -0.716 4.716 11 C 0.036 3.964 12 C -0.175 4.175 13 C 0.476 3.524 14 F -0.281 7.281 15 F -0.577 7.577 16 F -0.598 7.598 17 F -0.600 7.600 18 F -0.578 7.578 19 C -0.181 4.181 20 C 0.054 3.946 21 C 0.532 3.468 22 O -0.231 6.231 23 O -0.262 6.262 24 H 0.058 0.942 25 H 0.080 0.920 26 H 0.061 0.939 27 H 0.105 0.895 28 H 0.103 0.897 29 H 0.251 0.749 30 H 0.085 0.915 31 H 0.107 0.893 32 H 0.115 0.885 33 H 0.278 0.722 34 H 0.479 0.521 35 H 0.237 0.763 36 H 0.136 0.864 37 H 0.127 0.873 38 H 0.227 0.773 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.682 -3.555 62.269 62.479 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 -0.215 4.215 2 C -0.193 4.193 3 C -0.113 4.113 4 C -0.251 4.251 5 C 0.098 3.902 6 N -0.668 5.668 7 S 2.793 3.207 8 O -0.877 6.877 9 O -0.887 6.887 10 C -0.800 4.800 11 C 0.017 3.983 12 C -0.194 4.194 13 C 0.465 3.535 14 F -0.281 7.281 15 F -0.574 7.574 16 F -0.596 7.596 17 F -0.598 7.598 18 F -0.573 7.573 19 C -0.200 4.200 20 C 0.036 3.964 21 C 0.334 3.666 22 O -0.118 6.118 23 O -0.151 6.151 24 H 0.077 0.923 25 H 0.099 0.901 26 H 0.080 0.920 27 H 0.123 0.877 28 H 0.121 0.879 29 H 0.265 0.735 30 H 0.104 0.896 31 H 0.126 0.874 32 H 0.134 0.866 33 H 0.293 0.707 34 H 0.329 0.671 35 H 0.254 0.746 36 H 0.153 0.847 37 H 0.145 0.855 38 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -2.459 -3.697 63.044 63.200 hybrid contribution -0.913 -0.147 -3.338 3.464 sum -3.372 -3.844 59.706 59.924 Atomic orbital electron populations 1.21871 0.92663 1.03412 1.03603 1.22341 0.98342 0.92177 1.06483 1.23742 0.77866 1.03568 1.06129 1.22664 1.07725 1.02754 0.91922 1.28493 0.95513 0.81258 0.84903 1.58562 1.46743 1.15123 1.46396 1.02811 0.71989 0.74559 0.71306 1.93779 1.80350 1.29476 1.84111 1.93788 1.49771 1.62218 1.82947 1.30920 1.21857 1.01159 1.26040 1.21443 0.90520 0.98196 0.88093 1.21911 1.01757 1.00345 0.95430 1.25837 0.86494 0.94777 0.46398 1.99920 1.86823 1.82532 1.58810 1.99890 1.88278 1.76163 1.93077 1.99899 1.67602 1.97230 1.94863 1.99878 1.94696 1.75199 1.89992 1.99882 1.91301 1.68038 1.98095 1.21833 1.05235 0.96421 0.96548 1.21294 0.88079 1.00434 0.86600 1.22799 0.76788 0.87332 0.79695 1.91480 1.60163 1.09168 1.50997 1.91493 1.46371 1.62312 1.14932 0.92299 0.90073 0.91956 0.87717 0.87880 0.73458 0.89605 0.87415 0.86605 0.70741 0.67121 0.74631 0.84656 0.85503 0.75663 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 245. 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 1.57 9.67 71.98 0.70 2.27 16 2 C -0.16 2.43 4.72 30.60 0.14 2.57 16 3 C -0.09 2.05 2.40 -10.79 -0.03 2.02 16 4 C -0.19 4.53 8.52 71.98 0.61 5.14 16 5 C 0.23 -4.66 2.51 44.24 0.11 -4.55 16 6 N -0.90 16.99 4.94 -172.52 -0.85 16.14 16 7 S 2.71 -11.48 5.65 -56.49 -0.32 -11.79 16 8 O -0.89 -1.06 17.28 -128.00 -2.21 -3.27 16 9 O -0.90 0.75 17.05 -128.00 -2.18 -1.43 16 10 C -0.72 -8.10 5.82 22.27 0.13 -7.97 16 11 C 0.04 0.67 8.89 22.27 0.20 0.87 16 12 C -0.18 -8.46 8.62 22.27 0.19 -8.26 16 13 C 0.48 32.27 4.82 22.27 0.11 32.38 16 14 F -0.28 -32.62 16.67 44.97 0.75 -31.87 16 15 F -0.58 -59.63 15.32 44.97 0.69 -58.94 16 16 F -0.60 -63.83 15.31 44.97 0.69 -63.14 16 17 F -0.60 -64.55 15.32 44.97 0.69 -63.86 16 18 F -0.58 -59.09 15.31 44.97 0.69 -58.40 16 19 C -0.18 -9.15 8.62 22.27 0.19 -8.96 16 20 C 0.05 1.19 9.52 22.27 0.21 1.40 16 21 C 0.53 -8.16 5.89 71.23 0.42 -7.74 16 22 O -0.23 2.72 15.70 19.04 0.30 3.02 16 23 O -0.26 3.09 17.36 19.04 0.33 3.42 16 24 H 0.06 -0.33 8.14 -2.39 -0.02 -0.35 16 25 H 0.08 -1.06 6.56 -2.39 -0.02 -1.08 16 26 H 0.06 -0.44 8.14 -2.39 -0.02 -0.46 16 27 H 0.10 -1.77 6.22 -2.39 -0.01 -1.79 16 28 H 0.10 -1.51 8.14 -2.39 -0.02 -1.53 16 29 H 0.25 -6.37 8.14 -2.39 -0.02 -6.39 16 30 H 0.09 -1.99 7.22 -2.39 -0.02 -2.00 16 31 H 0.11 -3.02 6.50 -2.39 -0.02 -3.03 16 32 H 0.12 -2.54 6.56 -2.39 -0.02 -2.55 16 33 H 0.28 -6.99 7.22 -2.39 -0.02 -7.01 16 34 H 0.48 -13.12 7.03 -96.75 -0.68 -13.80 16 35 H 0.24 0.48 7.62 -2.91 -0.02 0.46 16 36 H 0.14 7.66 7.40 -2.91 -0.02 7.64 16 37 H 0.13 7.62 7.40 -2.91 -0.02 7.60 16 38 H 0.23 1.88 7.62 -2.91 -0.02 1.85 16 Total: -1.00 -284.01 345.80 0.61 -283.40 By element: Atomic # 1 Polarization: -21.49 SS G_CDS: -0.94 Total: -22.43 kcal Atomic # 6 Polarization: 6.18 SS G_CDS: 2.99 Total: 9.16 kcal Atomic # 7 Polarization: 16.99 SS G_CDS: -0.85 Total: 16.14 kcal Atomic # 8 Polarization: 5.50 SS G_CDS: -3.76 Total: 1.73 kcal Atomic # 9 Polarization: -279.71 SS G_CDS: 3.50 Total: -276.21 kcal Atomic # 16 Polarization: -11.48 SS G_CDS: -0.32 Total: -11.79 kcal Total: -284.01 0.61 -283.40 kcal The number of atoms in the molecule is 38 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. REAL300007707376.mol2 39 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 468.428 kcal (2) G-P(sol) polarization free energy of solvation -284.013 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 184.415 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.615 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -283.398 kcal (6) G-S(sol) free energy of system = (1) + (5) 185.029 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.55 seconds