Wall clock time and date at job start Fri Jan 17 2020 00:08:24 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 * 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 1.21925 * 1 3 3 O 1.21918 * 119.99906 * 2 1 4 4 C 1.50699 * 119.99867 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47078 * 249.99839 * 4 2 1 6 6 C 1.50705 * 109.47390 * 184.99841 * 5 4 2 7 7 N 1.29027 * 124.91096 * 89.69048 * 6 5 4 8 8 C 1.31782 * 117.12117 * 179.81497 * 7 6 5 9 9 C 1.33647 * 114.50056 * 0.47906 * 8 7 6 10 10 S 1.70975 * 124.91736 * 270.00642 * 6 5 4 11 11 N 1.46899 * 109.47244 * 10.00049 * 4 2 1 12 12 H 1.00901 * 109.47129 * 185.00390 * 11 4 2 13 13 H 1.00902 * 109.46955 * 304.99543 * 11 4 2 14 14 C 1.46897 * 109.47228 * 64.99859 * 11 4 2 15 15 C 1.50697 * 109.47420 * 180.02562 * 14 11 4 16 16 C 1.38369 * 119.87819 * 269.72955 * 15 14 11 17 17 C 1.37980 * 120.12429 * 179.76440 * 16 15 14 18 18 C 1.39385 * 119.87237 * 0.52650 * 17 16 15 19 Xx 1.57007 * 120.11954 * 179.70309 * 18 17 16 20 19 O 1.41999 * 119.99708 * 180.02562 * 19 18 17 21 20 O 1.41998 * 119.99867 * 0.02562 * 19 18 17 22 21 C 1.39389 * 119.76013 * 359.72295 * 18 17 16 23 22 C 1.37974 * 119.87604 * 0.02562 * 22 18 17 24 23 H 1.09002 * 109.46959 * 129.99927 * 4 2 1 25 24 H 1.09001 * 109.47630 * 305.00104 * 5 4 2 26 25 H 1.09004 * 109.47346 * 65.00234 * 5 4 2 27 26 H 1.07999 * 122.75310 * 180.22434 * 8 7 6 28 27 H 1.08001 * 126.03792 * 179.70964 * 9 8 7 29 28 H 1.09002 * 109.46916 * 300.00035 * 14 11 4 30 29 H 1.09001 * 109.46987 * 59.99833 * 14 11 4 31 30 H 1.08001 * 119.93680 * 0.02562 * 16 15 14 32 31 H 1.07995 * 120.05965 * 180.23107 * 17 16 15 33 32 H 0.96702 * 113.99319 * 180.02562 * 20 19 18 34 33 H 0.96701 * 113.99867 * 180.02562 * 21 19 18 35 34 H 1.08001 * 120.05972 * 180.02562 * 22 18 17 36 35 H 1.08004 * 119.93622 * 180.02562 * 23 22 18 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 2.6550 -1.4995 1.3561 6 6 3.5072 -2.7418 1.3161 7 7 4.7467 -2.7758 0.9592 8 6 5.3474 -3.9484 0.9850 9 6 4.5686 -4.9616 1.3765 10 16 2.9696 -4.3112 1.7298 11 7 1.0363 -2.4112 -0.2394 12 1 1.5256 -3.2899 -0.1575 13 1 0.2925 -2.3759 0.4414 14 6 0.4706 -2.2897 -1.5897 15 6 -0.4904 -3.4241 -1.8357 16 6 -0.0334 -4.6069 -2.3895 17 6 -0.9080 -5.6505 -2.6124 18 6 -2.2562 -5.5077 -2.2888 19 8 -4.6309 -6.5404 -2.2164 20 8 -2.7905 -7.9059 -3.1097 21 6 -2.7121 -4.3121 -1.7360 22 6 -1.8278 -3.2769 -1.5126 23 1 2.7264 -1.2898 -0.7867 24 1 3.2824 -0.6353 1.5744 25 1 1.8972 -1.6037 2.1327 26 1 6.3829 -4.0807 0.7084 27 1 4.8665 -5.9962 1.4607 28 1 -0.0579 -1.3405 -1.6780 29 1 1.2743 -2.3279 -2.3251 30 1 1.0107 -4.7149 -2.6438 31 1 -0.5494 -6.5746 -3.0412 32 1 -5.1686 -7.3203 -2.4107 33 1 -3.4797 -8.5732 -3.2313 34 1 -3.7557 -4.1963 -1.4831 35 1 -2.1799 -2.3502 -1.0839 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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=0 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 REAL300018429214.mol2 36 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 00:08:24 Heat of formation + Delta-G solvation = 140.674505 kcal Electronic energy + Delta-G solvation = -22949.645348 eV Core-core repulsion = 19200.013675 eV Total energy + Delta-G solvation = -3749.631673 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.094 amu Computer time = 3.68 seconds Orbital eigenvalues (eV) -42.99088 -41.34112 -40.79340 -38.61158 -35.31874 -34.63248 -33.37663 -33.23444 -32.95983 -32.59864 -30.68899 -27.79958 -27.37685 -24.90080 -24.89102 -23.30418 -21.73636 -21.38761 -20.01733 -19.67080 -19.05506 -18.05171 -17.39083 -17.30320 -17.04108 -16.84391 -16.35234 -16.06258 -15.70800 -15.69355 -15.52150 -15.31130 -15.08826 -15.04494 -14.88683 -14.48837 -14.27907 -14.13947 -13.72700 -13.28665 -13.19551 -13.09599 -11.44616 -11.29448 -11.25651 -11.23132 -11.19509 -11.04436 -10.54451 -10.07574 -10.06052 -9.88611 -9.68624 -6.40236 -3.26582 -1.32796 -0.94791 -0.93234 -0.31256 0.04718 0.37517 1.27825 1.37511 1.87991 2.17801 2.31358 2.50141 2.52891 2.64450 2.70832 2.84565 2.90979 3.02024 3.17260 3.39016 3.52925 3.62702 3.66610 3.78602 3.80503 3.83139 3.87228 3.91900 3.97234 4.08867 4.13881 4.34928 4.45143 4.45618 4.63969 6.18589 6.35625 6.54296 8.07983 8.33405 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.498 3.502 3 O -0.622 6.622 4 C -0.046 4.046 5 C -0.047 4.047 6 C 0.015 3.985 7 N -0.444 5.444 8 C 0.042 3.958 9 C -0.233 4.233 10 S 0.092 5.908 11 N -0.488 5.488 12 H 0.398 0.602 13 H 0.428 0.572 14 C 0.041 3.959 15 C -0.142 4.142 16 C -0.057 4.057 17 C -0.109 4.109 18 C 0.328 3.672 19 O -0.646 6.646 20 O -0.655 6.655 21 C -0.106 4.106 22 C -0.042 4.042 23 H 0.141 0.859 24 H 0.144 0.856 25 H 0.107 0.893 26 H 0.186 0.814 27 H 0.187 0.813 28 H 0.170 0.830 29 H 0.136 0.864 30 H 0.168 0.832 31 H 0.178 0.822 32 H 0.342 0.658 33 H 0.341 0.659 34 H 0.181 0.819 35 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.161 -8.922 0.052 9.845 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 -0.582 6.582 2 C 0.327 3.673 3 O -0.530 6.530 4 C -0.153 4.153 5 C -0.088 4.088 6 C -0.263 4.263 7 N -0.158 5.158 8 C -0.108 4.108 9 C -0.371 4.371 10 S 0.343 5.657 11 N 0.019 4.981 12 H 0.229 0.771 13 H 0.262 0.738 14 C -0.081 4.081 15 C -0.143 4.143 16 C -0.075 4.075 17 C -0.127 4.127 18 C 0.316 3.684 19 O -0.476 6.476 20 O -0.485 6.485 21 C -0.124 4.124 22 C -0.060 4.060 23 H 0.159 0.841 24 H 0.162 0.838 25 H 0.125 0.875 26 H 0.203 0.797 27 H 0.204 0.796 28 H 0.188 0.812 29 H 0.154 0.846 30 H 0.185 0.815 31 H 0.195 0.805 32 H 0.178 0.822 33 H 0.177 0.823 34 H 0.198 0.802 35 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges 4.334 -7.075 0.267 8.301 hybrid contribution -0.164 -2.764 -0.287 2.783 sum 4.170 -9.838 -0.020 10.686 Atomic orbital electron populations 1.90829 1.15844 1.88440 1.63049 1.17825 0.86466 0.84437 0.78604 1.90946 1.73170 1.30014 1.58841 1.25580 0.95601 0.92552 1.01576 1.20529 0.98083 0.94949 0.95273 1.27369 0.95289 0.99305 1.04346 1.66289 1.06982 1.27283 1.15238 1.22091 1.02347 0.85617 1.00753 1.27271 0.95113 1.05847 1.08887 1.84137 1.14936 1.02805 1.63778 1.44326 1.19047 1.17354 1.17341 0.77074 0.73759 1.22612 1.00268 1.02890 0.82317 1.20097 0.95174 0.95199 1.03839 1.21212 0.99939 0.89216 0.97165 1.21635 0.87950 1.02392 1.00705 1.28966 0.74000 0.66969 0.98469 1.93455 1.30558 1.34852 1.88705 1.93448 1.29809 1.36262 1.88939 1.21772 1.04997 0.87427 0.98197 1.21457 0.90224 0.97653 0.96714 0.84133 0.83787 0.87455 0.79669 0.79608 0.81246 0.84561 0.81455 0.80463 0.82224 0.82335 0.80230 0.80158 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 82. 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 -0.67 -3.96 15.23 -20.23 -0.31 -4.27 16 2 C 0.50 2.18 6.73 36.01 0.24 2.42 16 3 O -0.62 -7.00 18.00 -20.22 -0.36 -7.36 16 4 C -0.05 0.21 2.35 -68.87 -0.16 0.04 16 5 C -0.05 0.20 5.45 -27.88 -0.15 0.05 16 6 C 0.02 -0.07 6.02 -13.45 -0.08 -0.15 16 7 N -0.44 0.99 10.54 -11.86 -0.13 0.87 16 8 C 0.04 -0.17 11.35 -19.18 -0.22 -0.38 16 9 C -0.23 1.33 11.37 29.12 0.33 1.66 16 10 S 0.09 -0.63 21.76 -107.50 -2.34 -2.97 16 11 N -0.49 4.96 1.48 -109.22 -0.16 4.80 16 12 H 0.40 -5.02 6.36 -39.29 -0.25 -5.27 16 13 H 0.43 -4.76 8.10 -39.29 -0.32 -5.07 16 14 C 0.04 -0.42 5.12 -4.98 -0.03 -0.44 16 15 C -0.14 1.46 5.36 -104.53 -0.56 0.90 16 16 C -0.06 0.59 9.68 -39.63 -0.38 0.20 16 17 C -0.11 0.70 9.75 -39.25 -0.38 0.32 16 18 C 0.33 -0.99 9.80 -38.73 -0.38 -1.37 16 19 O -0.65 -3.40 17.25 -57.73 -1.00 -4.39 16 20 O -0.66 -3.32 17.25 -57.73 -1.00 -4.32 16 21 C -0.11 0.60 9.75 -39.25 -0.38 0.22 16 22 C -0.04 0.37 9.68 -39.63 -0.38 -0.02 16 23 H 0.14 -0.73 8.09 -51.93 -0.42 -1.15 16 24 H 0.14 -0.19 8.14 -51.93 -0.42 -0.61 16 25 H 0.11 -0.65 8.14 -51.93 -0.42 -1.07 16 26 H 0.19 -1.03 8.06 -52.49 -0.42 -1.45 16 27 H 0.19 -1.42 8.06 -52.49 -0.42 -1.85 16 28 H 0.17 -1.18 5.96 -51.93 -0.31 -1.49 16 29 H 0.14 -1.69 8.05 -51.93 -0.42 -2.11 16 30 H 0.17 -2.25 8.06 -52.49 -0.42 -2.68 16 31 H 0.18 -1.05 7.77 -52.49 -0.41 -1.46 16 32 H 0.34 0.99 8.90 45.56 0.41 1.40 16 33 H 0.34 0.96 8.90 45.56 0.41 1.37 16 34 H 0.18 -0.87 7.77 -52.49 -0.41 -1.28 16 35 H 0.18 -1.75 8.06 -52.48 -0.42 -2.17 16 LS Contribution 322.35 15.07 4.86 4.86 Total: 0.00 -27.01 322.35 -7.23 -34.24 By element: Atomic # 1 Polarization: -20.65 SS G_CDS: -4.26 Total: -24.90 kcal Atomic # 6 Polarization: 5.99 SS G_CDS: -2.54 Total: 3.46 kcal Atomic # 7 Polarization: 5.95 SS G_CDS: -0.29 Total: 5.66 kcal Atomic # 8 Polarization: -17.68 SS G_CDS: -2.66 Total: -20.35 kcal Atomic # 16 Polarization: -0.63 SS G_CDS: -2.34 Total: -2.97 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -27.01 -7.23 -34.24 kcal The number of atoms in the molecule is 35 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. REAL300018429214.mol2 36 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 174.914 kcal (2) G-P(sol) polarization free energy of solvation -27.012 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 147.901 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.227 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -34.239 kcal (6) G-S(sol) free energy of system = (1) + (5) 140.675 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.68 seconds