Wall clock time and date at job start Thu Jan 16 2020 23:04:20 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 1.22287 * 1 3 3 O 1.22294 * 120.00290 * 2 1 4 4 C 1.47567 * 119.99949 * 179.97438 * 2 1 3 5 5 C 1.39711 * 120.11933 * 179.97438 * 4 2 1 6 6 C 1.38044 * 119.97898 * 180.02562 * 5 4 2 7 7 I 2.09505 * 119.88127 * 179.97438 * 6 5 4 8 8 C 1.38284 * 120.23576 * 359.74244 * 6 5 4 9 9 C 1.39035 * 120.23880 * 0.51579 * 8 6 5 10 10 N 1.39709 * 119.99555 * 179.76464 * 9 8 6 11 11 C 1.46506 * 119.99680 * 359.72160 * 10 9 8 12 12 C 1.50699 * 109.46928 * 180.02562 * 11 10 9 13 13 C 1.37955 * 120.06147 * 259.99775 * 12 11 10 14 14 C 1.38394 * 120.12107 * 179.97438 * 13 12 11 15 15 C 1.38349 * 120.24657 * 0.02562 * 14 13 12 16 16 C 1.37999 * 120.11807 * 359.97220 * 15 14 13 17 17 C 1.39372 * 119.87913 * 359.77203 * 16 15 14 18 Xx 1.56998 * 120.12161 * 180.22520 * 17 16 15 19 18 O 1.42000 * 120.00178 * 180.27441 * 18 17 16 20 19 O 1.42002 * 119.99769 * 0.28276 * 18 17 16 21 20 C 1.38615 * 120.00999 * 359.48312 * 9 8 6 22 21 H 1.07998 * 120.00461 * 359.97438 * 5 4 2 23 22 H 1.07992 * 119.88156 * 180.27516 * 8 6 5 24 23 H 0.96999 * 120.00240 * 179.71894 * 10 9 8 25 24 H 1.09004 * 109.47073 * 299.99900 * 11 10 9 26 25 H 1.09000 * 109.47212 * 59.99982 * 11 10 9 27 26 H 1.07991 * 119.93930 * 359.97438 * 13 12 11 28 27 H 1.07999 * 119.87793 * 179.97438 * 14 13 12 29 28 H 1.07998 * 119.94149 * 179.97438 * 15 14 13 30 29 H 1.08003 * 120.05587 * 180.02562 * 16 15 14 31 30 H 0.96699 * 113.99967 * 180.02562 * 19 18 17 32 31 H 0.96707 * 114.00009 * 179.97438 * 20 18 17 33 32 H 1.08001 * 120.11303 * 180.23831 * 21 9 8 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9607 -1.2780 0.0006 5 6 3.3578 -1.2809 0.0000 6 6 4.0451 -2.4781 0.0000 7 53 6.1401 -2.4789 -0.0016 8 6 3.3557 -3.6768 0.0059 9 6 1.9653 -3.6849 0.0011 10 7 1.2740 -4.8990 0.0021 11 6 2.0141 -6.1633 0.0022 12 6 1.0416 -7.3146 0.0027 13 6 0.7545 -7.9761 1.1788 14 6 -0.1387 -9.0331 1.1808 15 6 -0.7481 -9.4328 0.0049 16 6 -0.4683 -8.7782 -1.1773 17 6 0.4264 -7.7096 -1.1843 18 8 1.6613 -5.8727 -2.5302 19 8 0.1164 -7.3617 -3.7325 20 6 1.2650 -2.4887 0.0012 21 1 3.8998 -0.3468 -0.0012 22 1 3.8991 -4.6100 0.0104 23 1 0.3040 -4.9048 0.0029 24 1 2.6404 -6.2177 -0.8883 25 1 2.6417 -6.2170 0.8917 26 1 1.2277 -7.6685 2.0995 27 1 -0.3603 -9.5485 2.1037 28 1 -1.4441 -10.2586 0.0121 29 1 -0.9449 -9.0908 -2.0947 30 1 1.7926 -5.4729 -3.4009 31 1 0.3746 -6.8395 -4.5044 32 1 0.1850 -2.4931 0.0013 There are 52 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 52 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) I: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018050737.mol2 33 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 23:04:20 Heat of formation + Delta-G solvation = 34.794600 kcal Electronic energy + Delta-G solvation = -21919.905723 eV Core-core repulsion = 18132.372348 eV Total energy + Delta-G solvation = -3787.533375 eV No. of doubly occupied orbitals = 52 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.999 amu Computer time = 1.15 seconds Orbital eigenvalues (eV) -41.32326 -40.72898 -39.32745 -37.18296 -35.11756 -33.89424 -32.97397 -32.52418 -31.99101 -31.64753 -30.43065 -29.16987 -27.10314 -24.78410 -23.80466 -22.97949 -22.50981 -20.40376 -18.56960 -18.01454 -17.24781 -17.08086 -16.94202 -16.40577 -16.05203 -15.86719 -15.77247 -15.47967 -14.93157 -14.81540 -14.50955 -14.34249 -14.30965 -14.19413 -13.67677 -13.32919 -13.00404 -12.61182 -12.24333 -11.81683 -11.03435 -10.98434 -10.76544 -10.59981 -10.57796 -10.53666 -10.41492 -10.12679 -9.99378 -9.96842 -9.70805 -8.55136 -6.31534 -2.56433 -0.56722 -0.30914 -0.17600 -0.10785 0.16173 1.82140 2.21128 2.29079 2.76050 3.05002 3.42656 3.47453 3.53313 3.75484 3.79774 3.79940 3.94463 3.99673 4.12686 4.19068 4.29234 4.37526 4.51899 4.60544 4.75782 4.84799 4.93635 4.95065 5.02474 5.25390 5.33032 5.37320 5.77208 6.09028 6.59761 7.07752 7.75023 8.11486 Molecular weight = 385.00amu Principal moments of inertia in cm(-1) A = 0.009900 B = 0.003532 C = 0.002945 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2827.690405 B = 7924.967746 C = 9506.057153 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.504 3.496 3 O -0.718 6.718 4 C -0.132 4.132 5 C -0.070 4.070 6 C -0.083 4.083 7 I 0.000 7.000 8 C -0.106 4.106 9 C 0.203 3.797 10 N -0.596 5.596 11 C 0.149 3.851 12 C -0.115 4.115 13 C -0.038 4.038 14 C -0.083 4.083 15 C -0.040 4.040 16 C -0.134 4.134 17 C 0.315 3.685 18 O -0.747 6.747 19 O -0.952 6.952 20 C -0.106 4.106 21 H 0.122 0.878 22 H 0.167 0.833 23 H 0.413 0.587 24 H 0.106 0.894 25 H 0.159 0.841 26 H 0.217 0.783 27 H 0.214 0.786 28 H 0.207 0.793 29 H 0.152 0.848 30 H 0.304 0.696 31 H 0.279 0.721 32 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.188 -26.319 15.167 31.736 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 -0.637 6.637 2 C 0.343 3.657 3 O -0.636 6.636 4 C -0.137 4.137 5 C -0.091 4.091 6 C -0.223 4.223 7 I 0.148 6.852 8 C -0.130 4.130 9 C 0.094 3.906 10 N -0.241 5.241 11 C 0.027 3.973 12 C -0.115 4.115 13 C -0.055 4.055 14 C -0.100 4.100 15 C -0.057 4.057 16 C -0.152 4.152 17 C 0.307 3.693 18 O -0.567 6.567 19 O -0.772 6.772 20 C -0.127 4.127 21 H 0.140 0.860 22 H 0.185 0.815 23 H 0.250 0.750 24 H 0.122 0.878 25 H 0.176 0.824 26 H 0.234 0.766 27 H 0.231 0.769 28 H 0.224 0.776 29 H 0.169 0.831 30 H 0.138 0.862 31 H 0.109 0.891 32 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 10.243 -26.946 16.275 33.104 hybrid contribution -1.439 1.887 -3.248 4.023 sum 8.803 -25.059 13.027 29.583 Atomic orbital electron populations 1.90676 1.19006 1.91233 1.62806 1.17334 0.85839 0.86615 0.75898 1.90683 1.74238 1.35973 1.62710 1.21789 0.95039 0.97056 0.99772 1.21241 0.93014 0.97789 0.97098 1.24161 0.97472 0.94349 1.06338 1.96670 0.90165 1.99588 1.98755 1.20949 0.91347 0.98166 1.02515 1.17583 0.91526 0.85184 0.96285 1.45231 1.09744 1.02660 1.66450 1.21210 0.93650 0.78112 1.04315 1.20666 1.01790 1.01824 0.87237 1.22096 0.96655 0.93322 0.93473 1.22405 0.92411 0.94582 1.00625 1.22014 0.99041 0.98574 0.86097 1.22099 0.97411 0.93092 1.02570 1.28849 1.00631 0.88153 0.51707 1.93254 1.62533 1.73631 1.27275 1.93414 1.82466 1.65209 1.36109 1.21108 1.00652 0.90225 1.00762 0.86010 0.81536 0.75044 0.87841 0.82378 0.76639 0.76891 0.77634 0.83059 0.86208 0.89147 0.85414 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.72 -51.96 17.24 17.82 0.31 -51.66 16 2 C 0.50 33.83 8.01 70.28 0.56 34.39 16 3 O -0.72 -52.06 17.24 17.80 0.31 -51.75 16 4 C -0.13 -6.78 5.87 -20.12 -0.12 -6.90 16 5 C -0.07 -3.05 9.30 22.58 0.21 -2.84 16 6 C -0.08 -2.76 6.19 22.23 0.14 -2.62 16 7 I 0.00 -0.01 40.25 -18.82 -0.76 -0.76 16 8 C -0.11 -3.04 9.01 22.47 0.20 -2.83 16 9 C 0.20 6.40 6.65 38.17 0.25 6.65 16 10 N -0.60 -14.07 4.93 -343.23 -1.69 -15.76 16 11 C 0.15 2.46 4.07 85.63 0.35 2.81 16 12 C -0.11 -1.47 5.28 -19.65 -0.10 -1.57 16 13 C -0.04 0.01 9.66 22.24 0.21 0.22 16 14 C -0.08 0.33 10.04 22.33 0.22 0.55 16 15 C -0.04 -0.07 10.03 22.24 0.22 0.16 16 16 C -0.13 -2.19 9.75 22.49 0.22 -1.97 16 17 C 0.31 7.69 9.76 22.83 0.22 7.91 16 18 O -0.75 -33.59 13.34 -127.47 -1.70 -35.29 16 19 O -0.95 -53.67 17.25 -127.47 -2.20 -55.87 16 20 C -0.11 -4.51 9.44 22.70 0.21 -4.30 16 21 H 0.12 5.66 7.64 -2.91 -0.02 5.64 16 22 H 0.17 3.47 6.71 -2.91 -0.02 3.45 16 23 H 0.41 9.54 8.47 -92.71 -0.79 8.76 16 24 H 0.11 2.63 5.60 -2.38 -0.01 2.61 16 25 H 0.16 0.88 7.80 -2.39 -0.02 0.87 16 26 H 0.22 -1.89 8.03 -2.91 -0.02 -1.91 16 27 H 0.21 -2.82 8.06 -2.91 -0.02 -2.84 16 28 H 0.21 -1.27 8.06 -2.91 -0.02 -1.30 16 29 H 0.15 3.34 7.77 -2.91 -0.02 3.32 16 30 H 0.30 14.77 8.90 -74.06 -0.66 14.11 16 31 H 0.28 15.88 8.90 -74.05 -0.66 15.22 16 32 H 0.13 5.62 7.65 -2.91 -0.02 5.60 16 Total: -1.00 -122.68 316.92 -5.22 -127.89 By element: Atomic # 1 Polarization: 55.83 SS G_CDS: -2.29 Total: 53.54 kcal Atomic # 6 Polarization: 26.85 SS G_CDS: 2.81 Total: 29.66 kcal Atomic # 7 Polarization: -14.07 SS G_CDS: -1.69 Total: -15.76 kcal Atomic # 8 Polarization: -191.28 SS G_CDS: -3.28 Total: -194.56 kcal Atomic # 53 Polarization: -0.01 SS G_CDS: -0.76 Total: -0.76 kcal Total: -122.68 -5.22 -127.89 kcal The number of atoms in the molecule is 32 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. REAL300018050737.mol2 33 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 162.687 kcal (2) G-P(sol) polarization free energy of solvation -122.677 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 40.010 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.216 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.893 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.795 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds