Wall clock time and date at job start Fri Jan 17 2020 01:25:44 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 C 2 2 C 1.52997 * 1 3 3 N 1.46898 * 109.47246 * 2 1 4 4 C 1.46902 * 110.99982 * 274.99792 * 3 2 1 5 5 C 1.50696 * 109.47055 * 179.97438 * 4 3 2 6 6 C 1.38372 * 119.87624 * 90.00103 * 5 4 3 7 7 C 1.37974 * 120.12217 * 179.97438 * 6 5 4 8 8 C 1.39386 * 119.87591 * 0.02562 * 7 6 5 9 Xx 1.57007 * 120.11998 * 179.97438 * 8 7 6 10 9 O 1.41999 * 120.00120 * 0.02562 * 9 8 7 11 10 O 1.42000 * 119.99657 * 179.97438 * 9 8 7 12 11 C 1.39393 * 119.76082 * 0.25305 * 8 7 6 13 12 C 1.37971 * 119.86936 * 359.51307 * 12 8 7 14 13 C 1.50709 * 109.46914 * 119.99878 * 2 1 3 15 14 N 1.28502 * 124.58851 * 105.00090 * 14 2 1 16 15 C 1.33706 * 115.86601 * 179.97438 * 15 14 2 17 16 C 1.46816 * 123.30153 * 180.02562 * 16 15 14 18 17 O 1.22394 * 120.00271 * 0.02562 * 17 16 15 19 18 O 1.22401 * 119.99928 * 179.97438 * 17 16 15 20 19 C 1.36466 * 113.39302 * 0.02562 * 16 15 14 21 20 S 1.70726 * 124.59010 * 284.69593 * 14 2 1 22 21 H 1.08998 * 109.47330 * 299.99849 * 1 2 3 23 22 H 1.09002 * 109.47231 * 60.00431 * 1 2 3 24 23 H 1.09006 * 109.46888 * 180.02562 * 1 2 3 25 24 H 1.09002 * 109.47084 * 239.99700 * 2 1 3 26 25 H 1.00904 * 110.99898 * 38.95418 * 3 2 1 27 26 H 1.09000 * 109.46885 * 60.00022 * 4 3 2 28 27 H 1.08999 * 109.46920 * 300.00385 * 4 3 2 29 28 H 1.08005 * 119.93680 * 359.97438 * 6 5 4 30 29 H 1.08002 * 120.06104 * 179.97438 * 7 6 5 31 30 H 0.96692 * 114.00189 * 180.02562 * 10 9 8 32 31 H 0.96708 * 113.99780 * 179.97438 * 11 9 8 33 32 H 1.07997 * 120.06280 * 179.74775 * 12 8 7 34 33 H 1.08011 * 119.93633 * 180.23315 * 13 12 8 35 34 H 1.07998 * 125.64377 * 179.97438 * 20 16 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 7 2.0197 1.3850 0.0000 4 6 2.0825 1.9211 -1.3662 5 6 2.5874 3.3404 -1.3261 6 6 3.9454 3.5916 -1.4121 7 6 4.4132 4.8892 -1.3764 8 6 3.5150 5.9479 -1.2530 9 8 5.4341 7.6874 -1.2998 10 8 3.1237 8.5032 -1.0858 11 6 2.1485 5.6887 -1.1608 12 6 1.6915 4.3876 -1.2024 13 6 2.0323 -0.7104 1.2306 14 7 2.5336 -1.8936 1.2363 15 6 2.9251 -2.3555 2.4283 16 6 3.5194 -3.6839 2.6226 17 8 3.6781 -4.4293 1.6649 18 8 3.8570 -4.0456 3.7421 19 6 2.7180 -1.4711 3.4468 20 16 2.0192 -0.0494 2.8046 21 1 -0.3634 0.5138 0.8900 22 1 -0.3634 0.5138 -0.8900 23 1 -0.3633 -1.0277 0.0005 24 1 1.8933 -0.5139 -0.8900 25 1 1.4495 1.9701 0.5922 26 1 1.0871 1.9023 -1.8100 27 1 2.7589 1.3112 -1.9651 28 1 4.6405 2.7704 -1.5074 29 1 5.4734 5.0841 -1.4432 30 1 5.6614 8.6266 -1.2649 31 1 3.5409 9.3755 -1.0686 32 1 1.4485 6.5051 -1.0609 33 1 0.6325 4.1858 -1.1350 34 1 2.9598 -1.6398 4.4857 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=-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 REAL300018664045.mol2 35 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 01:25:44 Heat of formation + Delta-G solvation = 54.441718 kcal Electronic energy + Delta-G solvation = -21694.098974 eV Core-core repulsion = 17954.383706 eV Total energy + Delta-G solvation = -3739.715268 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.086 amu Computer time = 0.61 seconds Orbital eigenvalues (eV) -40.44065 -39.16123 -37.41074 -36.24351 -33.11940 -32.30391 -32.21743 -32.16357 -31.59010 -30.00815 -28.68429 -25.83557 -24.75736 -23.66139 -22.62538 -21.88041 -20.31434 -18.38625 -17.32487 -16.48712 -16.42344 -15.69970 -15.63458 -15.31544 -14.89468 -14.65945 -14.56999 -14.23694 -14.05297 -14.02256 -13.88638 -13.18680 -12.99074 -12.77720 -12.72010 -12.65087 -12.19262 -12.05041 -11.94741 -11.48717 -11.16863 -10.35419 -10.24639 -10.13325 -9.96173 -9.14137 -9.10638 -8.95601 -8.79766 -7.95680 -7.76008 -7.60487 -7.45917 -5.47012 -2.21324 0.01964 0.22331 1.35565 1.97430 2.40480 2.52571 3.27941 3.58716 3.68148 3.80591 4.00608 4.05900 4.18168 4.46203 4.70996 4.78071 4.85786 5.02503 5.03840 5.10980 5.18062 5.30001 5.40660 5.54310 5.59925 5.63965 5.84779 5.88532 5.98341 6.10368 6.31392 6.47013 6.88587 7.06568 7.31284 7.49318 8.45511 10.32419 10.81970 Molecular weight = 294.09amu Principal moments of inertia in cm(-1) A = 0.023529 B = 0.003145 C = 0.003038 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1189.757841 B = 8900.257979 C = 9214.075392 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.178 4.178 2 C 0.168 3.832 3 N -0.678 5.678 4 C 0.097 3.903 5 C -0.070 4.070 6 C -0.049 4.049 7 C -0.107 4.107 8 C 0.325 3.675 9 O -0.675 6.675 10 O -0.683 6.683 11 C -0.108 4.108 12 C -0.070 4.070 13 C 0.017 3.983 14 N -0.417 5.417 15 C 0.016 3.984 16 C 0.551 3.449 17 O -0.664 6.664 18 O -0.682 6.682 19 C -0.253 4.253 20 S 0.127 5.873 21 H 0.062 0.938 22 H 0.064 0.936 23 H 0.074 0.926 24 H 0.109 0.891 25 H 0.346 0.654 26 H 0.056 0.944 27 H 0.098 0.902 28 H 0.171 0.829 29 H 0.174 0.826 30 H 0.332 0.668 31 H 0.331 0.669 32 H 0.172 0.828 33 H 0.165 0.835 34 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.099 20.235 -10.102 24.378 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 C -0.238 4.238 2 C 0.055 3.945 3 N -0.310 5.310 4 C -0.031 4.031 5 C -0.070 4.070 6 C -0.067 4.067 7 C -0.125 4.125 8 C 0.315 3.685 9 O -0.504 6.504 10 O -0.512 6.512 11 C -0.125 4.125 12 C -0.088 4.088 13 C -0.263 4.263 14 N -0.132 5.132 15 C -0.118 4.118 16 C 0.383 3.617 17 O -0.578 6.578 18 O -0.597 6.597 19 C -0.393 4.393 20 S 0.381 5.619 21 H 0.081 0.919 22 H 0.083 0.917 23 H 0.093 0.907 24 H 0.127 0.873 25 H 0.166 0.834 26 H 0.075 0.925 27 H 0.116 0.884 28 H 0.188 0.812 29 H 0.191 0.809 30 H 0.167 0.833 31 H 0.166 0.834 32 H 0.190 0.810 33 H 0.182 0.818 34 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges -9.017 18.839 -10.159 23.225 hybrid contribution 0.204 1.868 0.185 1.888 sum -8.813 20.706 -9.974 24.615 Atomic orbital electron populations 1.22507 0.95131 1.04086 1.02102 1.19822 0.92785 0.87294 0.94550 1.60443 1.58520 1.02567 1.09490 1.20961 1.01054 0.89746 0.91362 1.20382 0.93378 0.96509 0.96749 1.21262 0.95845 0.92166 0.97469 1.21752 1.03945 0.86601 1.00160 1.28619 0.87554 0.46482 1.05894 1.93497 1.34174 1.23350 1.99412 1.93492 1.32839 1.25409 1.99456 1.21629 0.92541 0.97781 1.00598 1.21172 1.01272 0.86869 0.99500 1.26776 1.06027 0.95341 0.98140 1.66955 1.09306 1.09714 1.27271 1.24180 1.00113 1.02566 0.84911 1.15887 0.78057 0.81395 0.86404 1.90768 1.64075 1.55918 1.47024 1.90783 1.61323 1.77613 1.29998 1.27028 1.09275 0.96950 1.06001 1.82020 1.57859 1.18654 1.03366 0.91852 0.91719 0.90727 0.87294 0.83443 0.92546 0.88361 0.81176 0.80906 0.83291 0.83388 0.81039 0.81782 0.80596 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 C -0.18 -1.57 9.14 37.16 0.34 -1.23 16 2 C 0.17 1.92 3.09 -68.86 -0.21 1.70 16 3 N -0.68 -5.50 6.01 -109.22 -0.66 -6.15 16 4 C 0.10 0.47 5.60 -4.98 -0.03 0.44 16 5 C -0.07 -0.31 5.40 -104.53 -0.56 -0.87 16 6 C -0.05 -0.25 9.68 -39.63 -0.38 -0.63 16 7 C -0.11 -0.74 9.75 -39.25 -0.38 -1.12 16 8 C 0.32 2.96 9.80 -38.72 -0.38 2.58 16 9 O -0.68 -10.81 17.25 -57.73 -1.00 -11.81 16 10 O -0.68 -10.74 17.25 -57.73 -1.00 -11.74 16 11 C -0.11 -0.65 9.75 -39.25 -0.38 -1.03 16 12 C -0.07 -0.24 9.68 -39.63 -0.38 -0.63 16 13 C 0.02 0.31 6.26 -13.67 -0.09 0.22 16 14 N -0.42 -10.02 10.56 -8.36 -0.09 -10.11 16 15 C 0.02 0.45 6.74 -84.22 -0.57 -0.12 16 16 C 0.55 18.79 8.03 34.20 0.27 19.07 16 17 O -0.66 -24.54 17.92 -20.62 -0.37 -24.91 16 18 O -0.68 -24.47 17.63 -20.63 -0.36 -24.83 16 19 C -0.25 -5.65 10.69 30.09 0.32 -5.33 16 20 S 0.13 2.03 22.66 -107.50 -2.44 -0.41 16 21 H 0.06 0.51 8.13 -51.93 -0.42 0.09 16 22 H 0.06 0.38 7.45 -51.93 -0.39 -0.01 16 23 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 24 H 0.11 1.29 7.80 -51.93 -0.40 0.89 16 25 H 0.35 2.31 8.46 -39.29 -0.33 1.98 16 26 H 0.06 0.17 7.38 -51.93 -0.38 -0.21 16 27 H 0.10 0.49 8.00 -51.93 -0.42 0.08 16 28 H 0.17 0.64 8.06 -52.48 -0.42 0.22 16 29 H 0.17 1.23 7.77 -52.49 -0.41 0.82 16 30 H 0.33 4.40 8.90 45.56 0.41 4.80 16 31 H 0.33 4.33 8.90 45.56 0.41 4.74 16 32 H 0.17 1.01 7.77 -52.49 -0.41 0.60 16 33 H 0.16 0.10 8.06 -52.48 -0.42 -0.32 16 34 H 0.18 3.81 8.05 -52.49 -0.42 3.39 16 LS Contribution 325.77 15.07 4.91 4.91 Total: -1.00 -47.09 325.77 -7.47 -54.57 By element: Atomic # 1 Polarization: 21.47 SS G_CDS: -4.04 Total: 17.43 kcal Atomic # 6 Polarization: 15.49 SS G_CDS: -2.43 Total: 13.06 kcal Atomic # 7 Polarization: -15.52 SS G_CDS: -0.74 Total: -16.27 kcal Atomic # 8 Polarization: -70.57 SS G_CDS: -2.72 Total: -73.29 kcal Atomic # 16 Polarization: 2.03 SS G_CDS: -2.44 Total: -0.41 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -47.09 -7.47 -54.57 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. REAL300018664045.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 109.007 kcal (2) G-P(sol) polarization free energy of solvation -47.094 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.913 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.471 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.565 kcal (6) G-S(sol) free energy of system = (1) + (5) 54.442 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.61 seconds