Wall clock time and date at job start Fri Jan 17 2020 00:09:54 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= 0 * 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 1.21926 * 1 3 3 O 1.21924 * 119.99904 * 2 1 4 4 C 1.50699 * 119.99991 * 180.02562 * 2 1 3 5 5 H 1.09000 * 109.47264 * 29.99279 * 4 2 1 6 6 C 1.53008 * 109.46915 * 269.99746 * 4 2 1 7 7 C 1.52993 * 109.47034 * 175.00292 * 6 4 2 8 8 S 1.81399 * 109.47245 * 180.02562 * 7 6 4 9 9 C 1.81400 * 103.00163 * 179.97438 * 8 7 6 10 10 F 1.39899 * 109.47089 * 59.99892 * 9 8 7 11 11 F 1.39903 * 109.46916 * 179.97438 * 9 8 7 12 12 F 1.39897 * 109.46798 * 299.99446 * 9 8 7 13 13 N 1.46897 * 109.47394 * 149.99939 * 4 2 1 14 14 H 1.00900 * 109.47682 * 174.99515 * 13 4 2 15 15 H 1.00897 * 109.47422 * 54.99442 * 13 4 2 16 16 C 1.46907 * 109.46918 * 294.99723 * 13 4 2 17 17 C 1.50692 * 109.47056 * 179.97438 * 16 13 4 18 18 C 1.37960 * 120.06593 * 254.96967 * 17 16 13 19 19 C 1.38386 * 120.12336 * 180.02562 * 18 17 16 20 20 C 1.38351 * 120.24787 * 359.70480 * 19 18 17 21 21 C 1.37994 * 120.11920 * 0.55234 * 20 19 18 22 22 C 1.39375 * 119.87640 * 359.46597 * 21 20 19 23 Xx 1.56995 * 120.12131 * 180.23215 * 22 21 20 24 23 O 1.42007 * 119.99879 * 46.31533 * 23 22 21 25 24 O 1.41998 * 120.00113 * 226.31552 * 23 22 21 26 25 H 1.09000 * 109.46985 * 294.99905 * 6 4 2 27 26 H 1.09000 * 109.47169 * 55.00055 * 6 4 2 28 27 H 1.09005 * 109.47310 * 299.99887 * 7 6 4 29 28 H 1.09005 * 109.47728 * 59.99632 * 7 6 4 30 29 H 1.08996 * 109.46869 * 59.99971 * 16 13 4 31 30 H 1.08997 * 109.46987 * 300.00111 * 16 13 4 32 31 H 1.08004 * 119.93189 * 0.02562 * 18 17 16 33 32 H 1.08007 * 119.87561 * 179.97438 * 19 18 17 34 33 H 1.07996 * 119.93964 * 180.29694 * 20 19 18 35 34 H 1.08000 * 120.06132 * 179.75243 * 21 20 19 36 35 H 0.96700 * 113.99996 * 359.97438 * 24 23 22 37 36 H 0.96697 * 114.00089 * 5.34170 * 25 23 22 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 1 1.3836 -2.0646 -0.5146 6 6 2.2278 -1.7474 1.4418 7 6 2.8814 -3.1307 1.4431 8 16 3.1831 -3.6554 3.1531 9 6 3.9472 -5.2881 2.9502 10 9 5.1277 -5.1617 2.2103 11 9 4.2410 -5.8250 4.2083 12 9 3.0625 -6.1363 2.2758 13 7 3.2563 -1.1292 -0.6930 14 1 3.7960 -1.9788 -0.6221 15 1 3.7668 -0.3701 -0.2674 16 6 3.0110 -0.8215 -2.1084 17 6 4.3277 -0.6405 -2.8186 18 6 4.7603 0.6241 -3.1607 19 6 5.9690 0.7917 -3.8134 20 6 6.7530 -0.3059 -4.1210 21 6 6.3277 -1.5758 -3.7882 22 6 5.1110 -1.7506 -3.1311 23 8 5.5218 -4.1033 -2.1278 24 8 3.2862 -3.5853 -3.0127 25 1 2.8902 -1.0321 1.9294 26 1 1.2815 -1.7921 1.9809 27 1 2.2190 -3.8460 0.9554 28 1 3.8277 -3.0860 0.9040 29 1 2.4281 0.0963 -2.1849 30 1 2.4595 -1.6416 -2.5681 31 1 4.1544 1.4848 -2.9187 32 1 6.3036 1.7835 -4.0798 33 1 7.6977 -0.1690 -4.6262 34 1 6.9386 -2.4323 -4.0324 35 1 6.4093 -3.7462 -1.9865 36 1 2.7750 -2.9297 -3.5065 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 No. of singly occupied orbitals= 1 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. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018431346.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:09:54 Heat of formation + Delta-G solvation = -68.993211 kcal Electronic energy + Delta-G solvation = -28307.403396 eV Core-core repulsion = 23434.884634 eV Total energy + Delta-G solvation = -4872.518761 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 326.086 amu Computer time = 2.98 seconds Orbital eigenvalues (eV) -51.47236 -49.10995 -49.06796 -42.55469 -40.61025 -38.88269 -35.61652 -35.25941 -33.59417 -33.47824 -32.94159 -31.93907 -29.09464 -27.78732 -27.34906 -24.12434 -23.83293 -22.74553 -21.48437 -20.59411 -19.91923 -19.88578 -19.73297 -18.66587 -18.13236 -17.35988 -17.07506 -16.79777 -16.47852 -16.14471 -16.06471 -15.91658 -15.89971 -15.88160 -15.68341 -15.49644 -15.46475 -15.23828 -15.19342 -15.17018 -14.61482 -14.35093 -14.20607 -13.86352 -13.76365 -13.33749 -13.04131 -12.67779 -12.65542 -11.84496 -11.77985 -11.60611 -10.71475 -10.66600 -10.65127 -10.53966 -10.33753 -10.10077 -9.73326 -6.98509 -2.96110 -1.21170 -0.68863 -0.33897 0.36329 0.85915 1.83497 2.06307 2.30198 2.39247 2.59892 2.60335 2.71949 2.82855 2.99991 3.20751 3.24704 3.36654 3.41510 3.60455 3.75230 3.78480 3.81733 3.85037 3.99417 4.09466 4.15050 4.27059 4.43216 4.49822 4.68177 4.69970 4.93834 5.03766 5.24447 6.04544 6.31453 7.67736 7.86317 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.487 3.513 3 O -0.689 6.689 4 C -0.004 4.004 5 H 0.149 0.851 6 C -0.104 4.104 7 C -0.113 4.113 8 S -0.141 6.141 9 C 0.458 3.542 10 F -0.168 7.168 11 F -0.156 7.156 12 F -0.174 7.174 13 N -0.473 5.473 14 H 0.427 0.573 15 H 0.441 0.559 16 C 0.037 3.963 17 C -0.127 4.127 18 C -0.042 4.042 19 C -0.091 4.091 20 C -0.042 4.042 21 C -0.112 4.112 22 C 0.212 3.788 23 O -0.607 6.607 24 O -0.636 6.636 25 H 0.115 0.885 26 H 0.104 0.896 27 H 0.116 0.884 28 H 0.121 0.879 29 H 0.147 0.853 30 H 0.146 0.854 31 H 0.188 0.812 32 H 0.189 0.811 33 H 0.198 0.802 34 H 0.181 0.819 35 H 0.337 0.663 36 H 0.325 0.675 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.437 5.200 -9.076 18.647 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 -0.616 6.616 2 C 0.321 3.679 3 O -0.605 6.605 4 C -0.113 4.113 5 H 0.167 0.833 6 C -0.143 4.143 7 C -0.261 4.261 8 S 0.081 5.919 9 C 0.297 3.703 10 F -0.150 7.150 11 F -0.138 7.138 12 F -0.156 7.156 13 N 0.031 4.969 14 H 0.262 0.738 15 H 0.277 0.723 16 C -0.085 4.085 17 C -0.128 4.128 18 C -0.060 4.060 19 C -0.108 4.108 20 C -0.059 4.059 21 C -0.129 4.129 22 C 0.197 3.803 23 O -0.433 6.433 24 O -0.462 6.462 25 H 0.134 0.866 26 H 0.122 0.878 27 H 0.135 0.865 28 H 0.139 0.861 29 H 0.165 0.835 30 H 0.164 0.836 31 H 0.205 0.795 32 H 0.206 0.794 33 H 0.215 0.785 34 H 0.198 0.802 35 H 0.171 0.829 36 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 14.383 5.134 -7.923 17.205 hybrid contribution 0.345 -1.814 -0.714 1.979 sum 14.728 3.320 -8.637 17.393 Atomic orbital electron populations 1.90894 1.19501 1.89689 1.61513 1.18337 0.86271 0.86353 0.76902 1.90802 1.73182 1.34120 1.62369 1.24375 0.84521 1.06479 0.95940 0.83306 1.21482 1.05124 0.93925 0.93804 1.23956 1.06835 1.01570 0.93729 1.88517 1.78020 1.11234 1.14082 1.22937 0.79248 0.92320 0.75788 1.93325 1.48781 1.95849 1.77084 1.93263 1.93374 1.86931 1.40209 1.93332 1.67849 1.73998 1.80424 1.43885 1.16926 1.21133 1.14978 0.73828 0.72309 1.22696 0.96893 1.10516 0.78425 1.19982 0.96919 0.89108 1.06757 1.21880 0.97067 0.92644 0.94419 1.22261 0.92263 1.02534 0.93720 1.22053 1.01648 0.86683 0.95540 1.22130 0.93250 1.00802 0.96751 1.30059 0.93062 0.55262 1.01967 1.94166 1.29415 1.33155 1.86515 1.94223 1.35198 1.37984 1.78814 0.86643 0.87770 0.86542 0.86093 0.83486 0.83602 0.79511 0.79421 0.78509 0.80158 0.82925 0.83975 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 58. 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 -0.70 -19.26 18.00 19.03 0.34 -18.92 16 2 C 0.49 6.34 6.11 71.24 0.44 6.78 16 3 O -0.69 -11.22 16.46 19.04 0.31 -10.91 16 4 C 0.00 0.02 2.36 44.17 0.10 0.13 16 5 H 0.15 -0.92 8.09 -2.39 -0.02 -0.94 16 6 C -0.10 0.67 4.87 30.59 0.15 0.82 16 7 C -0.11 0.92 5.67 71.98 0.41 1.33 16 8 S -0.14 0.27 21.77 -56.49 -1.23 -0.96 16 9 C 0.46 0.98 3.51 113.37 0.40 1.38 16 10 F -0.17 -0.32 17.34 44.97 0.78 0.46 16 11 F -0.16 -0.74 17.36 44.97 0.78 0.04 16 12 F -0.17 -0.80 17.34 44.97 0.78 -0.02 16 13 N -0.47 7.90 1.50 -499.46 -0.75 7.15 16 14 H 0.43 -8.56 6.66 -89.69 -0.60 -9.15 16 15 H 0.44 -9.02 7.98 -89.70 -0.72 -9.74 16 16 C 0.04 -0.60 4.90 85.55 0.42 -0.18 16 17 C -0.13 2.57 5.38 -19.65 -0.11 2.46 16 18 C -0.04 0.99 9.66 22.24 0.21 1.21 16 19 C -0.09 2.36 10.04 22.33 0.22 2.58 16 20 C -0.04 1.08 10.03 22.24 0.22 1.30 16 21 C -0.11 2.38 9.86 22.49 0.22 2.60 16 22 C 0.21 -3.56 8.81 22.83 0.20 -3.36 16 23 O -0.61 -1.93 17.89 -127.47 -2.28 -4.21 16 24 O -0.64 -2.16 16.80 -127.47 -2.14 -4.30 16 25 H 0.12 -1.05 8.14 -2.39 -0.02 -1.07 16 26 H 0.10 -0.11 8.14 -2.39 -0.02 -0.13 16 27 H 0.12 -0.86 8.14 -2.39 -0.02 -0.88 16 28 H 0.12 -1.67 6.63 -2.39 -0.02 -1.68 16 29 H 0.15 -1.91 6.54 -2.39 -0.02 -1.93 16 30 H 0.15 -2.23 4.86 -2.39 -0.01 -2.25 16 31 H 0.19 -4.64 8.00 -2.91 -0.02 -4.67 16 32 H 0.19 -5.63 8.06 -2.91 -0.02 -5.66 16 33 H 0.20 -6.05 8.06 -2.91 -0.02 -6.07 16 34 H 0.18 -4.00 8.06 -2.91 -0.02 -4.02 16 35 H 0.34 -2.38 8.82 -74.06 -0.65 -3.04 16 36 H 0.33 -1.57 6.74 -74.06 -0.50 -2.07 16 Total: 0.00 -64.73 338.57 -3.19 -67.92 By element: Atomic # 1 Polarization: -50.61 SS G_CDS: -2.68 Total: -53.29 kcal Atomic # 6 Polarization: 14.15 SS G_CDS: 2.89 Total: 17.05 kcal Atomic # 7 Polarization: 7.90 SS G_CDS: -0.75 Total: 7.15 kcal Atomic # 8 Polarization: -34.57 SS G_CDS: -3.77 Total: -38.34 kcal Atomic # 9 Polarization: -1.86 SS G_CDS: 2.34 Total: 0.48 kcal Atomic # 16 Polarization: 0.27 SS G_CDS: -1.23 Total: -0.96 kcal Total: -64.73 -3.19 -67.92 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. REAL300018431346.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 -1.077 kcal (2) G-P(sol) polarization free energy of solvation -64.726 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -65.802 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.191 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -67.917 kcal (6) G-S(sol) free energy of system = (1) + (5) -68.993 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.98 seconds