Wall clock time and date at job start Fri Jan 17 2020 01:23:40 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 1.22553 * 1 3 3 O 1.22543 * 120.00100 * 2 1 4 4 C 1.41497 * 119.99634 * 179.72004 * 2 1 3 5 5 C 1.35599 * 124.97736 * 359.72116 * 4 2 1 6 6 C 1.39656 * 115.33433 * 179.82579 * 5 4 2 7 7 C 1.37634 * 113.49176 * 0.45921 * 6 5 4 8 8 C 1.40821 * 113.01602 * 179.77318 * 7 6 5 9 9 C 1.32254 * 115.85392 * 359.97438 * 8 7 6 10 10 C 1.50705 * 124.75157 * 179.97438 * 9 8 7 11 11 N 1.46903 * 109.47141 * 90.00017 * 10 9 8 12 12 H 1.00900 * 109.47172 * 300.00031 * 11 10 9 13 13 H 1.00903 * 109.46729 * 60.00303 * 11 10 9 14 14 C 1.46898 * 109.47256 * 179.97438 * 11 10 9 15 15 C 1.50699 * 109.47226 * 180.02562 * 14 11 10 16 16 C 1.37957 * 120.05985 * 259.72703 * 15 14 11 17 17 C 1.38390 * 120.11654 * 179.71979 * 16 15 14 18 18 C 1.38349 * 120.24726 * 0.55636 * 17 16 15 19 19 C 1.37994 * 120.12110 * 359.72731 * 18 17 16 20 20 C 1.39372 * 119.87450 * 359.97438 * 19 18 17 21 Xx 1.57002 * 120.12019 * 180.02562 * 20 19 18 22 21 O 1.41996 * 120.00337 * 179.97438 * 21 20 19 23 22 O 1.42008 * 119.99967 * 359.97438 * 21 20 19 24 23 S 1.75293 * 110.49324 * 0.02562 * 9 8 7 25 24 S 1.75325 * 124.97166 * 180.02562 * 4 2 1 26 25 H 1.07996 * 122.33600 * 0.02562 * 5 4 2 27 26 H 1.07997 * 122.07073 * 179.97438 * 8 7 6 28 27 H 1.09002 * 109.47217 * 209.99913 * 10 9 8 29 28 H 1.09002 * 109.47183 * 329.99970 * 10 9 8 30 29 H 1.09007 * 109.47318 * 300.00564 * 14 11 10 31 30 H 1.09002 * 109.46883 * 60.00067 * 14 11 10 32 31 H 1.08000 * 119.94030 * 359.97438 * 16 15 14 33 32 H 1.08006 * 119.87737 * 180.27685 * 17 16 15 34 33 H 1.07998 * 119.93847 * 179.74037 * 18 17 16 35 34 H 1.08003 * 120.06073 * 179.97438 * 19 18 17 36 35 H 0.96698 * 114.00207 * 179.97438 * 22 21 20 37 36 H 0.96702 * 114.00126 * 180.02562 * 23 21 20 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 1.2255 0.0000 0.0000 3 8 1.8383 1.0612 0.0000 4 6 1.9329 -1.2254 0.0060 5 6 1.3593 -2.4541 0.0174 6 6 2.2502 -3.5295 0.0177 7 6 3.5723 -3.1468 0.0163 8 6 4.4616 -4.2386 0.0217 9 6 3.9030 -5.4374 0.0277 10 6 4.6626 -6.7391 0.0336 11 7 4.9100 -7.1553 1.4206 12 1 5.4522 -6.4473 1.8926 13 1 4.0290 -7.2778 1.8972 14 6 5.6498 -8.4244 1.4264 15 6 5.9031 -8.8517 2.8491 16 6 7.1353 -8.6298 3.4284 17 6 7.3673 -9.0165 4.7368 18 6 6.3700 -9.6376 5.4672 19 6 5.1355 -9.8698 4.8958 20 6 4.8943 -9.4769 3.5806 21 8 3.2486 -9.3359 1.5849 22 8 2.4664 -10.3756 3.6721 23 16 2.1555 -5.3002 0.0264 24 16 3.6796 -1.3775 0.0074 25 1 0.2881 -2.5914 0.0225 26 1 5.5333 -4.1053 0.0210 27 1 4.0768 -7.5039 -0.4762 28 1 5.6141 -6.6068 -0.4813 29 1 5.0637 -9.1891 0.9165 30 1 6.6014 -8.2925 0.9114 31 1 7.9189 -8.1496 2.8612 32 1 8.3320 -8.8368 5.1879 33 1 6.5578 -9.9411 6.4865 34 1 4.3578 -10.3552 5.4668 35 1 2.3575 -9.5387 1.2690 36 1 1.6395 -10.4930 3.1846 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018650572.mol2 37 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 01:23:40 Heat of formation + Delta-G solvation = 172.004605 kcal Electronic energy + Delta-G solvation = -24702.981130 eV Core-core repulsion = 20724.607768 eV Total energy + Delta-G solvation = -3978.373362 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.055 amu Computer time = 1.52 seconds Orbital eigenvalues (eV) -43.03791 -41.27833 -39.61975 -38.23076 -35.86165 -34.48092 -34.00863 -33.34423 -33.30767 -33.18251 -31.07244 -28.56525 -27.46322 -25.28581 -25.07399 -24.04277 -23.28922 -21.66393 -21.24657 -19.71189 -19.00393 -18.84975 -18.44447 -17.91291 -17.63789 -17.18082 -17.13735 -16.61063 -15.99483 -15.88590 -15.63010 -15.55060 -15.43815 -15.27798 -15.07978 -14.90721 -14.47084 -14.31728 -14.09623 -14.01945 -13.87418 -13.36307 -12.79734 -12.26853 -12.09413 -11.99450 -11.90783 -11.82190 -11.77459 -11.33731 -10.78959 -10.33022 -9.17761 -8.77832 -8.61172 -8.60848 -8.47144 -7.17823 -4.05458 -1.86565 -1.52343 -0.93028 -0.10632 0.07438 0.52042 0.85091 0.94746 1.02527 1.25839 1.59652 1.62665 1.71731 1.75927 1.99749 2.14968 2.26739 2.50045 2.54870 2.59633 2.70352 2.76454 2.98153 3.14698 3.21518 3.23493 3.53646 3.66108 3.76238 3.81688 3.96253 4.15746 4.26605 4.66691 4.83571 4.84488 5.43311 5.53059 5.60349 5.88209 5.94403 9.30315 9.64038 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.659 6.659 2 C 0.530 3.470 3 O -0.671 6.671 4 C -0.142 4.142 5 C -0.110 4.110 6 C -0.111 4.111 7 C -0.247 4.247 8 C -0.002 4.002 9 C -0.303 4.303 10 C 0.096 3.904 11 N -0.502 5.502 12 H 0.419 0.581 13 H 0.436 0.564 14 C 0.045 3.955 15 C -0.140 4.140 16 C -0.058 4.058 17 C -0.104 4.104 18 C -0.043 4.043 19 C -0.109 4.109 20 C 0.315 3.685 21 O -0.736 6.736 22 O -0.577 6.577 23 S 0.153 5.847 24 S 0.225 5.775 25 H 0.153 0.847 26 H 0.144 0.856 27 H 0.139 0.861 28 H 0.141 0.859 29 H 0.171 0.829 30 H 0.142 0.858 31 H 0.176 0.824 32 H 0.168 0.832 33 H 0.176 0.824 34 H 0.182 0.818 35 H 0.346 0.654 36 H 0.357 0.643 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.666 -34.324 10.539 43.562 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 -0.575 6.575 2 C 0.363 3.637 3 O -0.587 6.587 4 C -0.266 4.266 5 C -0.142 4.142 6 C -0.242 4.242 7 C -0.370 4.370 8 C -0.039 4.039 9 C -0.421 4.421 10 C -0.027 4.027 11 N 0.004 4.996 12 H 0.250 0.750 13 H 0.273 0.727 14 C -0.076 4.076 15 C -0.141 4.141 16 C -0.076 4.076 17 C -0.122 4.122 18 C -0.060 4.060 19 C -0.127 4.127 20 C 0.303 3.697 21 O -0.568 6.568 22 O -0.406 6.406 23 S 0.416 5.584 24 S 0.490 5.510 25 H 0.171 0.829 26 H 0.162 0.838 27 H 0.157 0.843 28 H 0.158 0.842 29 H 0.188 0.812 30 H 0.160 0.840 31 H 0.193 0.807 32 H 0.186 0.814 33 H 0.193 0.807 34 H 0.199 0.801 35 H 0.184 0.816 36 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges 25.813 -33.897 10.859 43.968 hybrid contribution -2.127 -0.473 -0.574 2.253 sum 23.686 -34.370 10.285 42.990 Atomic orbital electron populations 1.90893 1.16101 1.89686 1.60823 1.14864 0.86402 0.83958 0.78461 1.90890 1.73451 1.33147 1.61168 1.27040 0.96063 1.02981 1.00548 1.20068 1.00933 0.88350 1.04854 1.22862 0.95968 0.97369 1.07988 1.23442 0.95179 1.00951 1.17395 1.19324 0.99986 0.89020 0.95599 1.23257 0.99253 0.95676 1.23953 1.21748 1.05004 0.96256 0.79662 1.44705 1.20697 1.15758 1.18435 0.75013 0.72733 1.22564 1.02123 0.87489 0.95440 1.20125 0.90850 1.05892 0.97259 1.21565 0.92337 0.97977 0.95732 1.21920 1.01425 0.95233 0.93588 1.21728 0.87625 0.95017 1.01678 1.21970 0.98568 1.00358 0.91774 1.29026 0.56044 0.98944 0.85701 1.93044 1.32260 1.88080 1.43443 1.93414 1.32219 1.84256 1.30757 1.84232 0.98649 0.98726 1.76774 1.84430 1.05445 0.91310 1.69795 0.82899 0.83822 0.84276 0.84153 0.81157 0.84011 0.80695 0.81443 0.80672 0.80093 0.81579 0.80501 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 -0.66 -16.86 17.54 -20.76 -0.36 -17.23 16 2 C 0.53 11.87 7.84 31.97 0.25 12.12 16 3 O -0.67 -16.96 17.70 -20.75 -0.37 -17.32 16 4 C -0.14 -2.07 6.18 -39.28 -0.24 -2.31 16 5 C -0.11 -1.16 9.84 -40.00 -0.39 -1.55 16 6 C -0.11 -0.52 6.91 -39.27 -0.27 -0.79 16 7 C -0.25 -0.68 6.96 -38.83 -0.27 -0.95 16 8 C 0.00 0.01 10.01 -40.53 -0.41 -0.39 16 9 C -0.30 2.36 5.89 -36.23 -0.21 2.15 16 10 C 0.10 -1.44 5.83 -4.97 -0.03 -1.47 16 11 N -0.50 8.95 1.58 -116.33 -0.18 8.76 16 12 H 0.42 -8.66 8.66 -39.29 -0.34 -9.00 16 13 H 0.44 -6.79 7.03 -39.29 -0.28 -7.06 16 14 C 0.05 -0.81 4.64 -4.98 -0.02 -0.84 16 15 C -0.14 2.25 5.38 -104.29 -0.56 1.68 16 16 C -0.06 1.01 9.66 -39.63 -0.38 0.63 16 17 C -0.10 1.67 10.04 -39.48 -0.40 1.27 16 18 C -0.04 0.62 10.03 -39.63 -0.40 0.23 16 19 C -0.11 1.34 9.75 -39.25 -0.38 0.96 16 20 C 0.32 -3.73 9.76 -38.73 -0.38 -4.11 16 21 O -0.74 6.15 12.35 -57.73 -0.71 5.43 16 22 O -0.58 1.90 17.25 -57.73 -1.00 0.91 16 23 S 0.15 -0.32 23.31 -107.50 -2.51 -2.83 16 24 S 0.22 1.85 22.99 -107.50 -2.47 -0.62 16 25 H 0.15 1.71 7.93 -52.49 -0.42 1.29 16 26 H 0.14 -1.21 8.06 -52.49 -0.42 -1.63 16 27 H 0.14 -2.03 8.14 -51.93 -0.42 -2.45 16 28 H 0.14 -2.53 8.14 -51.93 -0.42 -2.95 16 29 H 0.17 -2.62 5.78 -51.93 -0.30 -2.92 16 30 H 0.14 -3.07 8.00 -51.93 -0.42 -3.49 16 31 H 0.18 -3.58 8.03 -52.49 -0.42 -4.00 16 32 H 0.17 -2.92 8.06 -52.48 -0.42 -3.34 16 33 H 0.18 -2.82 8.06 -52.49 -0.42 -3.25 16 34 H 0.18 -2.02 7.77 -52.48 -0.41 -2.43 16 35 H 0.35 -2.61 8.90 45.56 0.41 -2.20 16 36 H 0.36 -1.85 8.90 45.56 0.41 -1.44 16 LS Contribution 342.92 15.07 5.17 5.17 Total: 0.00 -45.59 342.92 -10.41 -56.00 By element: Atomic # 1 Polarization: -41.01 SS G_CDS: -3.88 Total: -44.89 kcal Atomic # 6 Polarization: 10.71 SS G_CDS: -4.10 Total: 6.61 kcal Atomic # 7 Polarization: 8.95 SS G_CDS: -0.18 Total: 8.76 kcal Atomic # 8 Polarization: -25.77 SS G_CDS: -2.44 Total: -28.21 kcal Atomic # 16 Polarization: 1.53 SS G_CDS: -4.98 Total: -3.45 kcal Total LS contribution 5.17 Total: 5.17 kcal Total: -45.59 -10.41 -56.00 kcal The number of atoms in the molecule is 36 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. REAL300018650572.mol2 37 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 228.007 kcal (2) G-P(sol) polarization free energy of solvation -45.589 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 182.417 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.413 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.002 kcal (6) G-S(sol) free energy of system = (1) + (5) 172.005 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.53 seconds