Wall clock time and date at job start Mon Jan 13 2020 22:39:10 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21918 * 1 3 3 O 1.21927 * 119.99999 * 2 1 4 4 C 1.50702 * 120.00208 * 179.97438 * 2 1 3 5 5 C 1.50701 * 109.23666 * 359.97438 * 4 2 1 6 6 O 1.21292 * 119.99871 * 119.96118 * 5 4 2 7 7 N 1.34773 * 120.00501 * 299.96469 * 5 4 2 8 8 C 1.46924 * 120.63013 * 358.83937 * 7 5 4 9 9 C 1.53191 * 108.77701 * 126.41402 * 8 7 5 10 10 C 1.53043 * 109.31187 * 54.63852 * 9 8 7 11 11 C 1.53044 * 109.53705 * 298.63563 * 10 9 8 12 Xx 1.57000 * 109.49772 * 181.31610 * 11 10 9 13 12 O 1.41996 * 120.00091 * 60.00154 * 12 11 10 14 13 O 1.42002 * 119.99750 * 240.00148 * 12 11 10 15 14 C 1.46928 * 120.63343 * 178.86524 * 7 5 4 16 15 C 1.52584 * 109.24445 * 119.44072 * 4 2 1 17 16 C 1.52967 * 110.02215 * 190.29056 * 16 4 2 18 17 S 1.81661 * 108.97717 * 296.32116 * 17 16 4 19 18 O 1.42104 * 108.66199 * 299.97097 * 18 17 16 20 19 O 1.42098 * 108.74856 * 168.66277 * 18 17 16 21 20 C 1.81663 * 101.30920 * 54.29757 * 18 17 16 22 21 C 1.52592 * 109.24115 * 240.56010 * 4 2 1 23 22 H 1.09000 * 109.58756 * 6.62861 * 8 7 5 24 23 H 1.08999 * 109.59339 * 246.20350 * 8 7 5 25 24 H 1.09003 * 109.50032 * 294.69102 * 9 8 7 26 25 H 1.09000 * 109.49861 * 174.58597 * 9 8 7 27 26 H 1.08993 * 109.46513 * 178.62042 * 10 9 8 28 27 H 1.08999 * 109.46123 * 58.65496 * 10 9 8 29 28 H 1.08998 * 109.50072 * 301.38487 * 11 10 9 30 29 H 0.96703 * 114.00191 * 359.97438 * 13 12 11 31 30 H 0.96701 * 114.00231 * 180.02562 * 14 12 11 32 31 H 1.09002 * 109.58854 * 113.79402 * 15 7 5 33 32 H 1.09005 * 109.58674 * 353.37455 * 15 7 5 34 33 H 1.08996 * 109.38291 * 310.40580 * 16 4 2 35 34 H 1.08998 * 109.38331 * 70.09340 * 16 4 2 36 35 H 1.08998 * 109.56098 * 176.46917 * 17 16 4 37 36 H 1.09008 * 109.56371 * 56.17330 * 17 16 4 38 37 H 1.09002 * 109.55624 * 185.84587 * 21 18 17 39 38 H 1.09005 * 109.54778 * 65.55960 * 21 18 17 40 39 H 1.09003 * 109.38417 * 289.90884 * 22 4 2 41 40 H 1.08999 * 109.38597 * 49.69939 * 22 4 2 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9888 -2.4466 0.0017 6 8 0.9898 -3.2490 -0.9078 7 7 0.1076 -2.5758 1.0133 8 6 0.1107 -1.6264 2.1346 9 6 -1.3006 -1.0541 2.3001 10 6 -2.2985 -2.2043 2.4532 11 6 -2.2744 -3.0738 1.1940 12 8 -4.6977 -3.9299 1.5182 13 8 -2.8949 -5.5871 1.2882 14 6 -0.8741 -3.6690 1.0159 15 6 2.8374 -1.3871 -1.2539 16 6 3.4098 -2.7977 -1.4042 17 16 4.5091 -3.1419 0.0005 18 8 5.5604 -2.1859 0.0000 19 8 4.8283 -4.5266 0.0020 20 6 3.4105 -2.7969 1.4055 21 6 2.8374 -1.3859 1.2553 22 1 0.8110 -0.8174 1.9266 23 1 0.4056 -2.1416 3.0488 24 1 -1.5588 -0.4630 1.4214 25 1 -1.3351 -0.4220 3.1874 26 1 -3.3003 -1.7994 2.5956 27 1 -2.0252 -2.8095 3.3176 28 1 -2.5239 -2.4638 0.3258 29 1 -4.8917 -2.9828 1.5396 30 1 -3.6110 -6.2296 1.3855 31 1 -0.6595 -4.3508 1.8389 32 1 -0.8236 -4.2078 0.0697 33 1 2.2308 -1.1489 -2.1276 34 1 3.6554 -0.6708 -1.1770 35 1 3.9741 -2.8654 -2.3342 36 1 2.5957 -3.5225 -1.4165 37 1 3.9753 -2.8641 2.3354 38 1 2.5964 -3.5218 1.4185 39 1 3.6554 -0.6696 1.1777 40 1 2.2303 -1.1487 2.1289 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850833.mol2 41 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 22:39:10 Heat of formation + Delta-G solvation = -125.198773 kcal Electronic energy + Delta-G solvation = -30497.346783 eV Core-core repulsion = 26061.050377 eV Total energy + Delta-G solvation = -4436.296406 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.120 amu Computer time = 3.70 seconds Orbital eigenvalues (eV) -41.28464 -38.28929 -37.58071 -36.85403 -35.86030 -35.27163 -33.45278 -32.87818 -31.66140 -31.51918 -31.21171 -30.87876 -28.28867 -25.83171 -23.85229 -22.95630 -22.32771 -20.85256 -19.81137 -18.77657 -18.62783 -16.82307 -16.74800 -16.22493 -15.94480 -15.68652 -15.31810 -15.02095 -14.88224 -14.51560 -14.12722 -14.01729 -13.92329 -13.70368 -13.51035 -13.39670 -13.26324 -13.00283 -12.77877 -12.51141 -12.30908 -12.13013 -11.98667 -11.91333 -11.73976 -11.58463 -11.38445 -11.24805 -11.07464 -10.93592 -10.58965 -9.87581 -9.78020 -9.53682 -9.42483 -8.88858 -8.40945 -8.27724 -8.12985 -7.76083 -5.08731 -1.22540 0.21743 2.57767 2.80241 2.82956 3.77444 3.83108 3.92250 4.08538 4.22553 4.37722 4.50299 4.62623 4.65002 4.66465 4.85345 4.97359 5.05199 5.10970 5.20920 5.25051 5.33193 5.39754 5.45826 5.53124 5.55443 5.65232 5.66881 5.82210 5.92051 6.04761 6.06059 6.22421 6.32419 6.35911 6.45987 7.18951 7.72080 8.04174 8.12762 9.81004 10.19088 Molecular weight = 321.12amu Principal moments of inertia in cm(-1) A = 0.016658 B = 0.005766 C = 0.004881 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1680.494505 B = 4854.666121 C = 5734.713812 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.517 3.483 3 O -0.660 6.660 4 C -0.170 4.170 5 C 0.558 3.442 6 O -0.533 6.533 7 N -0.582 5.582 8 C 0.089 3.911 9 C -0.119 4.119 10 C -0.166 4.166 11 C 0.323 3.677 12 O -0.727 6.727 13 O -0.643 6.643 14 C 0.076 3.924 15 C -0.065 4.065 16 C -0.624 4.624 17 S 2.407 3.593 18 O -0.941 6.941 19 O -0.953 6.953 20 C -0.612 4.612 21 C -0.097 4.097 22 H 0.128 0.872 23 H 0.072 0.928 24 H 0.118 0.882 25 H 0.106 0.894 26 H 0.106 0.894 27 H 0.100 0.900 28 H 0.149 0.851 29 H 0.299 0.701 30 H 0.338 0.662 31 H 0.104 0.896 32 H 0.125 0.875 33 H 0.087 0.913 34 H 0.094 0.906 35 H 0.130 0.870 36 H 0.177 0.823 37 H 0.137 0.863 38 H 0.125 0.875 39 H 0.104 0.896 40 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.630 -1.516 5.697 6.455 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 -0.591 6.591 2 C 0.349 3.651 3 O -0.573 6.573 4 C -0.176 4.176 5 C 0.350 3.650 6 O -0.411 6.411 7 N -0.317 5.317 8 C -0.033 4.033 9 C -0.156 4.156 10 C -0.203 4.203 11 C 0.293 3.707 12 O -0.549 6.549 13 O -0.475 6.475 14 C -0.045 4.045 15 C -0.104 4.104 16 C -0.755 4.755 17 S 2.591 3.409 18 O -0.939 6.939 19 O -0.950 6.950 20 C -0.741 4.741 21 C -0.135 4.135 22 H 0.145 0.855 23 H 0.090 0.910 24 H 0.136 0.864 25 H 0.124 0.876 26 H 0.125 0.875 27 H 0.118 0.882 28 H 0.166 0.834 29 H 0.129 0.871 30 H 0.173 0.827 31 H 0.122 0.878 32 H 0.143 0.857 33 H 0.106 0.894 34 H 0.113 0.887 35 H 0.148 0.852 36 H 0.194 0.806 37 H 0.156 0.844 38 H 0.143 0.857 39 H 0.123 0.877 40 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges 4.047 -2.129 5.135 6.876 hybrid contribution -1.804 -0.478 0.148 1.873 sum 2.242 -2.608 5.284 6.304 Atomic orbital electron populations 1.90626 1.16665 1.89487 1.62324 1.17437 0.86085 0.84269 0.77283 1.90758 1.73673 1.31947 1.60942 1.22654 0.97172 1.00953 0.96804 1.20690 0.80622 0.84370 0.79323 1.90379 1.71162 1.44434 1.35155 1.48158 1.30649 1.29353 1.23506 1.22474 0.99334 0.93549 0.87904 1.22416 0.91046 0.95107 1.07057 1.22863 1.03783 0.96270 0.97366 1.32510 0.72693 0.64653 1.00892 1.94058 1.42081 1.19919 1.98815 1.93393 1.28168 1.27062 1.98829 1.22031 0.83093 0.91022 1.08352 1.20794 0.99560 0.92441 0.97580 1.30783 1.17499 1.09367 1.17810 1.08219 0.77812 0.75049 0.79847 1.93563 1.51180 1.63150 1.85974 1.93556 1.83046 1.32151 1.86241 1.30338 1.16434 1.06667 1.20628 1.21476 1.01037 0.92819 0.98137 0.85492 0.91025 0.86421 0.87585 0.87532 0.88194 0.83413 0.87080 0.82750 0.87781 0.85670 0.89418 0.88728 0.85186 0.80586 0.84435 0.85680 0.87720 0.88524 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 77. 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 -0.68 -16.42 13.06 -20.22 -0.26 -16.69 16 2 C 0.52 12.18 5.00 36.01 0.18 12.36 16 3 O -0.66 -18.02 17.76 -20.23 -0.36 -18.38 16 4 C -0.17 -3.15 0.42 -157.23 -0.07 -3.22 16 5 C 0.56 9.81 3.95 -10.99 -0.04 9.76 16 6 O -0.53 -10.00 12.36 5.55 0.07 -9.93 16 7 N -0.58 -8.49 2.73 -172.76 -0.47 -8.96 16 8 C 0.09 1.12 4.02 -3.71 -0.01 1.10 16 9 C -0.12 -1.30 5.84 -26.61 -0.16 -1.45 16 10 C -0.17 -1.61 5.69 -26.69 -0.15 -1.77 16 11 C 0.32 4.15 5.74 -26.61 -0.15 3.99 16 12 O -0.73 -15.02 17.73 -57.73 -1.02 -16.04 16 13 O -0.64 -12.81 16.73 -57.73 -0.97 -13.77 16 14 C 0.08 1.04 5.24 -3.71 -0.02 1.02 16 15 C -0.06 -1.15 4.30 -26.96 -0.12 -1.27 16 16 C -0.62 -9.47 5.98 37.14 0.22 -9.25 16 17 S 2.41 35.95 5.30 -107.50 -0.57 35.38 16 18 O -0.94 -16.32 17.94 -57.82 -1.04 -17.35 16 19 O -0.95 -16.56 18.11 -57.82 -1.05 -17.60 16 20 C -0.61 -7.79 6.07 37.17 0.23 -7.57 16 21 C -0.10 -1.46 4.14 -26.92 -0.11 -1.57 16 22 H 0.13 1.93 2.86 -51.93 -0.15 1.78 16 23 H 0.07 0.66 8.14 -51.93 -0.42 0.23 16 24 H 0.12 1.68 6.19 -51.93 -0.32 1.36 16 25 H 0.11 0.89 8.14 -51.93 -0.42 0.47 16 26 H 0.11 0.91 7.58 -51.93 -0.39 0.51 16 27 H 0.10 0.88 8.14 -51.93 -0.42 0.45 16 28 H 0.15 1.77 8.14 -51.93 -0.42 1.35 16 29 H 0.30 4.90 8.40 45.56 0.38 5.28 16 30 H 0.34 6.30 9.20 45.56 0.42 6.72 16 31 H 0.10 1.30 8.03 -51.93 -0.42 0.88 16 32 H 0.13 1.92 7.01 -51.93 -0.36 1.56 16 33 H 0.09 1.63 8.09 -51.93 -0.42 1.21 16 34 H 0.09 1.65 8.01 -51.93 -0.42 1.23 16 35 H 0.13 1.66 8.14 -51.93 -0.42 1.23 16 36 H 0.18 2.83 4.61 -53.82 -0.25 2.58 16 37 H 0.14 1.32 8.14 -51.93 -0.42 0.90 16 38 H 0.12 1.52 6.82 -51.92 -0.35 1.16 16 39 H 0.10 1.62 8.01 -51.93 -0.42 1.20 16 40 H 0.10 1.29 4.86 -51.93 -0.25 1.03 16 LS Contribution 316.64 15.07 4.77 4.77 Total: -1.00 -38.68 316.64 -6.59 -45.27 By element: Atomic # 1 Polarization: 36.64 SS G_CDS: -5.49 Total: 31.16 kcal Atomic # 6 Polarization: 2.36 SS G_CDS: -0.20 Total: 2.15 kcal Atomic # 7 Polarization: -8.49 SS G_CDS: -0.47 Total: -8.96 kcal Atomic # 8 Polarization: -105.15 SS G_CDS: -4.63 Total: -109.77 kcal Atomic # 16 Polarization: 35.95 SS G_CDS: -0.57 Total: 35.38 kcal Total LS contribution 4.77 Total: 4.77 kcal Total: -38.68 -6.59 -45.27 kcal The number of atoms in the molecule is 40 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. REAL300009850833.mol2 41 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 -79.931 kcal (2) G-P(sol) polarization free energy of solvation -38.679 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -118.610 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.589 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.267 kcal (6) G-S(sol) free energy of system = (1) + (5) -125.199 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.71 seconds