Wall clock time and date at job start Wed Jan 15 2020 13:42:50 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 1.21277 * 1 3 3 C 1.50700 * 119.99953 * 2 1 4 4 C 1.52996 * 109.47179 * 0.02562 * 3 2 1 5 5 O 1.42664 * 109.49963 * 66.45472 * 4 3 2 6 Xx 1.42105 * 108.78623 * 119.98500 * 5 4 3 7 6 O 1.42006 * 126.48029 * 180.02562 * 6 5 4 8 7 C 1.57027 * 107.04249 * 359.97438 * 6 5 4 9 8 C 1.39089 * 132.97527 * 180.02562 * 8 6 5 10 9 C 1.38062 * 119.71518 * 179.97438 * 9 8 6 11 10 C 1.38398 * 120.05274 * 359.97438 * 10 9 8 12 11 C 1.38366 * 120.38398 * 359.97438 * 11 10 9 13 12 C 1.37978 * 120.07119 * 0.04556 * 12 11 10 14 13 N 1.34779 * 120.00092 * 180.02562 * 2 1 3 15 14 C 1.47576 * 134.48979 * 0.02562 * 14 2 1 16 15 C 1.53945 * 86.11932 * 155.35386 * 15 14 2 17 16 N 1.46498 * 113.74397 * 137.94634 * 16 15 14 18 17 C 1.34777 * 119.99828 * 156.64789 * 17 16 15 19 18 O 1.21593 * 119.99949 * 0.28071 * 18 17 16 20 19 C 1.47511 * 119.99935 * 180.27949 * 18 17 16 21 20 N 1.31166 * 122.58213 * 359.70668 * 20 18 17 22 21 S 1.56191 * 108.93806 * 179.88966 * 21 20 18 23 22 N 1.69338 * 97.40054 * 0.33237 * 22 21 20 24 23 C 1.30923 * 106.29785 * 359.80418 * 23 22 21 25 24 O 1.35786 * 123.73800 * 179.97438 * 24 23 22 26 25 C 1.47810 * 134.45952 * 179.86142 * 14 2 1 27 26 H 1.09004 * 109.46781 * 120.00069 * 3 2 1 28 27 H 1.08998 * 109.46961 * 239.99815 * 3 2 1 29 28 H 1.08992 * 109.50224 * 306.37997 * 4 3 2 30 29 H 0.96698 * 114.00042 * 359.97438 * 7 6 5 31 30 H 1.08000 * 120.14255 * 359.97438 * 9 8 6 32 31 H 1.08004 * 119.97661 * 179.97438 * 10 9 8 33 32 H 1.08005 * 119.80834 * 180.02562 * 11 10 9 34 33 H 1.08001 * 119.95993 * 180.02562 * 12 11 10 35 34 H 1.08996 * 113.77658 * 41.05183 * 15 14 2 36 35 H 1.09001 * 113.77029 * 269.65467 * 15 14 2 37 36 H 1.08996 * 113.73794 * 269.15191 * 16 15 14 38 37 H 0.97001 * 120.00384 * 336.93235 * 17 16 15 39 38 H 1.09000 * 113.76558 * 90.37898 * 26 14 2 40 39 H 1.09006 * 113.83593 * 318.92493 * 26 14 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 0.0006 5 8 0.2547 2.4806 1.2338 6 8 -0.0366 4.1264 3.1422 7 6 1.4536 4.5505 0.9666 8 6 2.0217 5.8146 1.0839 9 6 2.8479 6.2891 0.0847 10 6 3.1090 5.5083 -1.0277 11 6 2.5465 4.2498 -1.1472 12 6 1.7189 3.7654 -0.1551 13 7 1.8867 -1.1672 -0.0005 14 6 1.4921 -2.5892 -0.0016 15 6 2.8653 -2.8617 -0.6418 16 7 3.5456 -4.0404 -0.0994 17 6 4.4817 -4.6750 -0.8325 18 8 4.7653 -4.2662 -1.9420 19 6 5.1622 -5.8655 -0.2889 20 7 4.9000 -6.3463 0.9029 21 16 5.7943 -7.6027 1.1506 22 7 6.6108 -7.5852 -0.3328 23 6 6.1381 -6.5629 -1.0003 24 8 6.5527 -6.2193 -2.2468 25 6 3.3180 -1.5363 -0.0032 26 1 2.5929 1.3628 0.8900 27 1 2.5929 1.3628 -0.8900 28 1 0.2721 2.3488 -0.8263 29 1 -0.6113 3.4697 3.5586 30 1 1.8172 6.4225 1.9529 31 1 3.2909 7.2702 0.1713 32 1 3.7563 5.8832 -1.8068 33 1 2.7552 3.6462 -2.0181 34 1 0.6500 -2.8111 -0.6572 35 1 1.3800 -3.0149 0.9956 36 1 2.8532 -2.8419 -1.7315 37 1 3.3193 -4.3666 0.7856 38 1 3.7438 -1.6516 0.9935 39 1 3.9308 -0.9189 -0.6601 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300032218872.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:42:50 Heat of formation + Delta-G solvation = 105.531735 kcal Electronic energy + Delta-G solvation = -30240.125457 eV Core-core repulsion = 25512.875564 eV Total energy + Delta-G solvation = -4727.249893 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 20.09 seconds Orbital eigenvalues (eV) -40.68170 -40.25138 -39.34487 -38.19430 -37.14322 -35.80796 -33.63959 -32.48902 -32.14305 -31.97522 -31.07265 -30.71572 -30.06025 -28.42936 -26.41016 -25.59972 -24.56834 -22.99218 -22.06516 -21.09892 -20.48619 -19.21812 -18.85380 -17.74901 -17.71061 -16.98460 -16.64850 -16.49368 -16.28197 -16.08436 -15.48353 -15.31384 -14.80932 -14.60798 -14.46731 -14.29319 -13.94399 -13.69003 -13.52607 -13.42244 -13.20836 -13.16149 -12.92573 -12.78842 -12.66048 -12.25322 -11.94853 -11.76888 -11.51013 -11.31126 -10.54639 -10.51344 -10.48869 -10.24042 -10.04982 -9.96015 -9.52925 -9.44747 -9.10749 -8.94090 -8.88547 -8.76687 -8.56373 -7.61304 -6.39329 -5.82919 -2.15886 0.13950 0.20193 1.43354 2.47616 2.55180 2.60584 2.68377 3.23242 3.41078 3.57252 3.65141 3.70351 4.00368 4.18638 4.20379 4.21075 4.36426 4.57146 4.62479 4.68355 4.82526 4.85278 4.92174 5.04912 5.08902 5.21571 5.24968 5.33568 5.36498 5.41840 5.50195 5.56330 5.60872 5.64145 5.70860 5.93516 6.05614 6.25020 6.57999 6.73192 7.28071 7.54191 7.83669 8.08303 8.36306 8.78641 9.25728 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.016743 B = 0.001835 C = 0.001762 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1671.956318 B =15253.117335 C =15883.507419 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.529 6.529 2 C 0.545 3.455 3 C -0.152 4.152 4 C 0.132 3.868 5 O -0.392 6.392 6 O -0.602 6.602 7 C 0.243 3.757 8 C -0.124 4.124 9 C -0.082 4.082 10 C -0.105 4.105 11 C -0.093 4.093 12 C -0.078 4.078 13 N -0.646 5.646 14 C 0.101 3.899 15 C 0.120 3.880 16 N -0.719 5.719 17 C 0.608 3.392 18 O -0.499 6.499 19 C -0.048 4.048 20 N -0.500 5.500 21 S 0.415 5.585 22 N -0.593 5.593 23 C 0.382 3.618 24 O -0.642 6.642 25 C 0.085 3.915 26 H 0.100 0.900 27 H 0.098 0.902 28 H 0.099 0.901 29 H 0.347 0.653 30 H 0.163 0.837 31 H 0.160 0.840 32 H 0.151 0.849 33 H 0.160 0.840 34 H 0.090 0.910 35 H 0.089 0.911 36 H 0.128 0.872 37 H 0.407 0.593 38 H 0.091 0.909 39 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.982 24.181 3.820 25.201 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 -0.405 6.405 2 C 0.334 3.666 3 C -0.192 4.192 4 C 0.068 3.932 5 O -0.331 6.331 6 O -0.433 6.433 7 C 0.227 3.773 8 C -0.142 4.142 9 C -0.100 4.100 10 C -0.123 4.123 11 C -0.111 4.111 12 C -0.079 4.079 13 N -0.383 5.383 14 C -0.022 4.022 15 C 0.013 3.987 16 N -0.374 5.374 17 C 0.390 3.610 18 O -0.370 6.370 19 C -0.239 4.239 20 N -0.347 5.347 21 S 0.454 5.546 22 N -0.470 5.470 23 C 0.164 3.836 24 O -0.549 6.549 25 C -0.039 4.039 26 H 0.118 0.882 27 H 0.117 0.883 28 H 0.115 0.885 29 H 0.183 0.817 30 H 0.181 0.819 31 H 0.177 0.823 32 H 0.169 0.831 33 H 0.178 0.822 34 H 0.108 0.892 35 H 0.107 0.893 36 H 0.146 0.854 37 H 0.243 0.757 38 H 0.109 0.891 39 H 0.108 0.892 Dipole moment (debyes) X Y Z Total from point charges -5.935 24.059 3.852 25.078 hybrid contribution -0.947 0.300 0.172 1.009 sum -6.883 24.359 4.024 25.630 Atomic orbital electron populations 1.90741 1.13660 1.86669 1.49391 1.20025 0.87450 0.83612 0.75489 1.22238 0.99545 0.92524 1.04921 1.20028 0.92331 0.86770 0.94085 1.95025 1.62981 1.46222 1.28843 1.93482 1.71473 1.37360 1.40991 1.30994 0.83208 0.90503 0.72626 1.21664 0.96871 0.93629 1.02004 1.21235 0.96657 1.00895 0.91220 1.21507 0.99033 0.93348 0.98429 1.21168 0.95197 0.96591 0.98151 1.23060 0.98227 0.95811 0.90760 1.49795 1.09122 1.05178 1.74202 1.23498 0.97936 0.79305 1.01445 1.22881 0.90959 0.84158 1.00724 1.45761 1.41054 1.29786 1.20844 1.17053 0.78443 0.81192 0.84269 1.90819 1.62608 1.64799 1.18806 1.22894 1.05824 1.03008 0.92203 1.72105 1.27072 1.15125 1.20351 1.81536 1.25242 1.22493 1.25357 1.77540 1.33784 1.29894 1.05743 1.20857 0.85578 0.84803 0.92322 1.93948 1.71823 1.77048 1.12109 1.23891 0.82988 0.95196 1.01815 0.88215 0.88328 0.88461 0.81706 0.81943 0.82291 0.83115 0.82210 0.89172 0.89283 0.85449 0.75680 0.89080 0.89242 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 255. 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 -0.53 -9.67 16.18 -7.27 -0.12 -9.78 16 2 C 0.54 7.72 7.95 -10.98 -0.09 7.64 16 3 C -0.15 -1.60 5.13 -27.88 -0.14 -1.75 16 4 C 0.13 1.55 3.12 -27.98 -0.09 1.46 16 5 O -0.39 -6.57 14.02 -63.04 -0.88 -7.46 16 6 O -0.60 -9.96 18.54 -56.57 -1.05 -11.01 16 7 C 0.24 2.29 10.28 -38.81 -0.40 1.89 16 8 C -0.12 -0.67 10.09 -39.33 -0.40 -1.07 16 9 C -0.08 -0.20 10.04 -39.59 -0.40 -0.60 16 10 C -0.11 -0.24 10.04 -39.48 -0.40 -0.64 16 11 C -0.09 -0.38 10.03 -39.63 -0.40 -0.78 16 12 C -0.08 -0.62 5.56 -104.36 -0.58 -1.20 16 13 N -0.65 -8.12 3.61 -178.34 -0.64 -8.76 16 14 C 0.10 1.21 8.59 -2.97 -0.03 1.19 16 15 C 0.12 1.59 4.40 -70.15 -0.31 1.28 16 16 N -0.72 -11.54 5.37 -56.40 -0.30 -11.84 16 17 C 0.61 13.56 7.81 -12.48 -0.10 13.46 16 18 O -0.50 -12.90 15.34 -13.00 -0.20 -13.10 16 19 C -0.05 -1.19 6.69 -83.92 -0.56 -1.75 16 20 N -0.50 -10.67 10.83 24.02 0.26 -10.41 16 21 S 0.42 8.66 24.20 -107.50 -2.60 6.06 16 22 N -0.59 -16.20 12.18 28.49 0.35 -15.85 16 23 C 0.38 11.32 8.19 -17.49 -0.14 11.18 16 24 O -0.64 -22.26 17.64 -37.36 -0.66 -22.92 16 25 C 0.09 0.95 8.43 -2.85 -0.02 0.93 16 26 H 0.10 1.02 8.14 -51.93 -0.42 0.59 16 27 H 0.10 0.71 8.13 -51.93 -0.42 0.28 16 28 H 0.10 1.17 7.91 -51.93 -0.41 0.76 16 29 H 0.35 4.97 9.30 45.56 0.42 5.39 16 30 H 0.16 0.70 8.06 -52.49 -0.42 0.28 16 31 H 0.16 -0.10 8.06 -52.48 -0.42 -0.52 16 32 H 0.15 -0.07 8.06 -52.48 -0.42 -0.49 16 33 H 0.16 0.31 8.06 -52.49 -0.42 -0.12 16 34 H 0.09 1.07 8.14 -51.93 -0.42 0.65 16 35 H 0.09 0.96 8.11 -51.93 -0.42 0.54 16 36 H 0.13 1.85 7.50 -51.93 -0.39 1.46 16 37 H 0.41 5.84 8.20 -40.82 -0.33 5.51 16 38 H 0.09 0.95 8.14 -51.93 -0.42 0.53 16 39 H 0.09 0.88 8.14 -51.93 -0.42 0.45 16 LS Contribution 368.20 15.07 5.55 5.55 Total: -1.00 -43.69 368.20 -9.28 -52.97 By element: Atomic # 1 Polarization: 20.25 SS G_CDS: -4.94 Total: 15.32 kcal Atomic # 6 Polarization: 35.29 SS G_CDS: -4.05 Total: 31.25 kcal Atomic # 7 Polarization: -46.53 SS G_CDS: -0.34 Total: -46.87 kcal Atomic # 8 Polarization: -61.37 SS G_CDS: -2.91 Total: -64.28 kcal Atomic # 16 Polarization: 8.66 SS G_CDS: -2.60 Total: 6.06 kcal Total LS contribution 5.55 Total: 5.55 kcal Total: -43.69 -9.28 -52.97 kcal The number of atoms in the molecule is 39 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. REAL300032218872.mol2 40 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 158.504 kcal (2) G-P(sol) polarization free energy of solvation -43.688 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 114.816 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.285 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.973 kcal (6) G-S(sol) free energy of system = (1) + (5) 105.532 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.09 seconds