Wall clock time and date at job start Mon Jan 13 2020 22:54:24 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= -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 1.21928 * 1 3 3 O 1.21922 * 119.99810 * 2 1 4 4 C 1.50701 * 119.99669 * 179.97438 * 2 1 3 5 5 C 1.50694 * 109.23872 * 0.02562 * 4 2 1 6 6 O 1.21282 * 120.00360 * 104.65036 * 5 4 2 7 7 N 1.34778 * 120.00146 * 284.64830 * 5 4 2 8 8 C 1.46496 * 120.00239 * 180.02562 * 7 5 4 9 9 H 1.09000 * 115.55268 * 9.32874 * 8 7 5 10 10 C 1.52999 * 117.51736 * 223.63007 * 8 7 5 11 11 C 1.52998 * 60.00110 * 252.52035 * 10 8 7 12 12 H 1.08997 * 117.52165 * 107.48079 * 11 10 8 13 Xx 1.57001 * 117.49597 * 252.51115 * 11 10 8 14 13 O 1.41999 * 119.99978 * 218.61948 * 13 11 10 15 14 O 1.42002 * 120.00040 * 38.34860 * 13 11 10 16 15 C 1.52593 * 109.24051 * 119.44381 * 4 2 1 17 16 C 1.52970 * 110.02426 * 190.29496 * 16 4 2 18 17 S 1.81675 * 108.96899 * 296.31802 * 17 16 4 19 18 O 1.42101 * 108.66069 * 299.96822 * 18 17 16 20 19 O 1.42095 * 108.66024 * 168.63124 * 18 17 16 21 20 C 1.81669 * 101.30879 * 54.29927 * 18 17 16 22 21 C 1.52580 * 109.24437 * 240.55670 * 4 2 1 23 22 H 0.97000 * 119.99444 * 0.02562 * 7 5 4 24 23 H 1.09003 * 117.50071 * 145.02984 * 10 8 7 25 24 H 1.09007 * 117.49890 * 0.02562 * 10 8 7 26 25 H 0.96702 * 114.00295 * 180.02562 * 14 13 11 27 26 H 0.96701 * 113.99929 * 179.97438 * 15 13 11 28 27 H 1.09008 * 109.37945 * 310.40141 * 16 4 2 29 28 H 1.08997 * 109.38814 * 70.08176 * 16 4 2 30 29 H 1.08996 * 109.55740 * 176.47015 * 17 16 4 31 30 H 1.09005 * 109.63963 * 56.21016 * 17 16 4 32 31 H 1.09004 * 109.54563 * 185.84669 * 21 18 17 33 32 H 1.08992 * 109.55078 * 65.55656 * 21 18 17 34 33 H 1.09008 * 109.38785 * 289.91538 * 22 4 2 35 34 H 1.09001 * 109.38437 * 49.59429 * 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 0.9888 -2.4465 0.0005 6 8 0.7943 -3.0795 -1.0156 7 7 0.3247 -2.7640 1.1295 8 6 -0.6314 -3.8739 1.1296 9 1 -0.6351 -4.4913 0.2313 10 6 -1.9676 -3.6558 1.8423 11 6 -0.9084 -4.5676 2.4648 12 1 -0.3792 -4.1982 3.3432 13 8 -0.8183 -6.9175 3.5513 14 8 -1.7813 -6.7093 1.2978 15 6 2.8375 -1.3871 -1.2540 16 6 3.4097 -2.7978 -1.4045 17 16 4.5090 -3.1421 0.0003 18 8 5.5605 -2.1861 -0.0002 19 8 4.8264 -4.5271 0.0005 20 6 3.4104 -2.7972 1.4054 21 6 2.8374 -1.3861 1.2551 22 1 0.4800 -2.2574 1.9421 23 1 -2.8503 -4.1298 1.4129 24 1 -2.1357 -2.6861 2.3110 25 1 -1.0213 -7.8565 3.4410 26 1 -1.9052 -7.6654 1.3727 27 1 2.2307 -1.1488 -2.1277 28 1 3.6554 -0.6708 -1.1772 29 1 3.9740 -2.8653 -2.3345 30 1 2.5965 -3.5235 -1.4177 31 1 3.9753 -2.8644 2.3352 32 1 2.5964 -3.5218 1.4183 33 1 3.6554 -0.6698 1.1776 34 1 2.2309 -1.1470 2.1286 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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 REAL300009850880.mol2 35 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 22:54:24 Heat of formation + Delta-G solvation = -99.017048 kcal Electronic energy + Delta-G solvation = -25254.535339 eV Core-core repulsion = 21130.449495 eV Total energy + Delta-G solvation = -4124.085843 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.089 amu Computer time = 1.10 seconds Orbital eigenvalues (eV) -40.89338 -38.43359 -37.25242 -36.90534 -35.91285 -35.31617 -33.42448 -32.72787 -31.60468 -31.40117 -31.02933 -28.26984 -23.82435 -23.54387 -22.45919 -21.77645 -20.69006 -18.93127 -18.69743 -17.26365 -16.99037 -16.25945 -16.16262 -15.71907 -15.40577 -14.75147 -14.52837 -14.36173 -14.03275 -13.74656 -13.60248 -13.36621 -13.30315 -13.21769 -12.89941 -12.67684 -12.29336 -12.05974 -12.03922 -11.94339 -11.84069 -11.69462 -11.51843 -11.08543 -10.67132 -9.90974 -9.75885 -9.67333 -9.65888 -9.45714 -8.54986 -8.20139 -8.07742 -7.69377 -4.98996 -1.58196 0.14227 2.38486 2.50074 2.74594 2.92879 3.29240 3.55770 3.71327 4.01734 4.07305 4.37469 4.59398 4.62877 4.76758 4.80849 4.95445 5.07090 5.11652 5.24664 5.34689 5.42322 5.53346 5.69959 5.88053 5.97841 6.06581 6.09925 6.31778 6.43367 7.12788 7.80858 7.98223 8.07421 9.91816 10.28240 Molecular weight = 293.09amu Principal moments of inertia in cm(-1) A = 0.014609 B = 0.007328 C = 0.005601 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1916.182206 B = 3819.870646 C = 4997.476001 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 0.519 3.481 3 O -0.663 6.663 4 C -0.168 4.168 5 C 0.562 3.438 6 O -0.520 6.520 7 N -0.696 5.696 8 C 0.104 3.896 9 H 0.187 0.813 10 C -0.161 4.161 11 C 0.286 3.714 12 H 0.189 0.811 13 O -0.716 6.716 14 O -0.707 6.707 15 C -0.068 4.068 16 C -0.612 4.612 17 S 2.409 3.591 18 O -0.937 6.937 19 O -0.949 6.949 20 C -0.618 4.618 21 C -0.086 4.086 22 H 0.410 0.590 23 H 0.167 0.833 24 H 0.158 0.842 25 H 0.324 0.676 26 H 0.326 0.674 27 H 0.092 0.908 28 H 0.098 0.902 29 H 0.135 0.865 30 H 0.154 0.846 31 H 0.140 0.860 32 H 0.125 0.875 33 H 0.107 0.893 34 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.762 -4.838 4.388 6.576 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 -0.590 6.590 2 C 0.350 3.650 3 O -0.577 6.577 4 C -0.174 4.174 5 C 0.352 3.648 6 O -0.395 6.395 7 N -0.347 5.347 8 C -0.004 4.004 9 H 0.204 0.796 10 C -0.198 4.198 11 C 0.258 3.742 12 H 0.205 0.795 13 O -0.546 6.546 14 O -0.536 6.536 15 C -0.106 4.106 16 C -0.742 4.742 17 S 2.592 3.408 18 O -0.934 6.934 19 O -0.946 6.946 20 C -0.747 4.747 21 C -0.124 4.124 22 H 0.248 0.752 23 H 0.184 0.816 24 H 0.175 0.825 25 H 0.158 0.842 26 H 0.159 0.841 27 H 0.110 0.890 28 H 0.116 0.884 29 H 0.153 0.847 30 H 0.172 0.828 31 H 0.159 0.841 32 H 0.143 0.857 33 H 0.125 0.875 34 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges 1.632 -3.649 3.634 5.403 hybrid contribution -1.010 -1.702 0.543 2.052 sum 0.622 -5.351 4.177 6.817 Atomic orbital electron populations 1.90735 1.16764 1.89423 1.62083 1.17457 0.86020 0.84166 0.77340 1.90736 1.73670 1.31826 1.61424 1.22696 0.96968 1.01016 0.96676 1.20671 0.79628 0.82792 0.81714 1.90579 1.64547 1.52779 1.31584 1.45883 1.43507 1.30250 1.15092 1.23354 0.89068 0.88483 0.99524 0.79600 1.25615 0.97014 0.96737 1.00405 1.35370 1.03544 0.35532 0.99749 0.79488 1.93494 1.88140 1.24420 1.48503 1.93480 1.88168 1.23732 1.48255 1.20847 0.99671 0.92149 0.97977 1.30498 1.16670 1.08487 1.18594 1.08210 0.77822 0.75103 0.79687 1.93576 1.50860 1.63101 1.85862 1.93574 1.82949 1.31966 1.86137 1.30429 1.16620 1.06738 1.20892 1.21141 1.00963 0.92507 0.97829 0.75245 0.81578 0.82523 0.84243 0.84057 0.88978 0.88381 0.84669 0.82850 0.84135 0.85693 0.87506 0.89584 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 -0.68 -19.27 16.91 -20.23 -0.34 -19.61 16 2 C 0.52 13.45 6.61 36.01 0.24 13.69 16 3 O -0.66 -19.42 17.76 -20.23 -0.36 -19.78 16 4 C -0.17 -3.22 0.59 -157.24 -0.09 -3.31 16 5 C 0.56 9.97 3.81 -10.99 -0.04 9.93 16 6 O -0.52 -10.13 13.29 5.56 0.07 -10.06 16 7 N -0.70 -9.23 4.60 -53.81 -0.25 -9.47 16 8 C 0.10 1.19 6.19 -67.93 -0.42 0.77 16 9 H 0.19 2.55 7.38 -51.93 -0.38 2.17 16 10 C -0.16 -1.29 10.34 -26.73 -0.28 -1.57 16 11 C 0.29 2.80 9.85 -26.73 -0.26 2.54 16 12 H 0.19 1.04 8.14 -51.93 -0.42 0.62 16 13 O -0.72 -13.69 17.78 -57.73 -1.03 -14.71 16 14 O -0.71 -13.05 17.47 -57.73 -1.01 -14.06 16 15 C -0.07 -1.22 4.18 -26.95 -0.11 -1.33 16 16 C -0.61 -9.18 5.97 37.14 0.22 -8.96 16 17 S 2.41 35.40 5.31 -107.50 -0.57 34.83 16 18 O -0.94 -16.06 17.94 -57.81 -1.04 -17.10 16 19 O -0.95 -16.33 18.10 -57.81 -1.05 -17.38 16 20 C -0.62 -7.62 6.05 37.17 0.22 -7.39 16 21 C -0.09 -1.30 4.10 -26.93 -0.11 -1.41 16 22 H 0.41 4.38 7.60 -40.82 -0.31 4.07 16 23 H 0.17 1.35 8.14 -51.93 -0.42 0.93 16 24 H 0.16 0.85 8.14 -51.93 -0.42 0.43 16 25 H 0.32 5.44 8.90 45.56 0.41 5.84 16 26 H 0.33 5.36 8.90 45.56 0.41 5.76 16 27 H 0.09 1.77 8.09 -51.92 -0.42 1.35 16 28 H 0.10 1.72 8.01 -51.93 -0.42 1.30 16 29 H 0.14 1.68 8.14 -51.93 -0.42 1.26 16 30 H 0.15 2.39 5.20 -51.92 -0.27 2.12 16 31 H 0.14 1.30 8.14 -51.93 -0.42 0.87 16 32 H 0.12 1.41 6.26 -51.93 -0.33 1.08 16 33 H 0.11 1.67 8.01 -51.92 -0.42 1.25 16 34 H 0.09 1.13 7.24 -51.93 -0.38 0.75 16 LS Contribution 303.17 15.07 4.57 4.57 Total: -1.00 -44.13 303.17 -5.85 -49.98 By element: Atomic # 1 Polarization: 34.04 SS G_CDS: -4.22 Total: 29.82 kcal Atomic # 6 Polarization: 3.60 SS G_CDS: -0.63 Total: 2.96 kcal Atomic # 7 Polarization: -9.23 SS G_CDS: -0.25 Total: -9.47 kcal Atomic # 8 Polarization: -107.94 SS G_CDS: -4.75 Total: -112.69 kcal Atomic # 16 Polarization: 35.40 SS G_CDS: -0.57 Total: 34.83 kcal Total LS contribution 4.57 Total: 4.57 kcal Total: -44.13 -5.85 -49.98 kcal The number of atoms in the molecule is 34 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. REAL300009850880.mol2 35 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 -49.037 kcal (2) G-P(sol) polarization free energy of solvation -44.131 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -93.169 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.849 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.980 kcal (6) G-S(sol) free energy of system = (1) + (5) -99.017 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.11 seconds