Wall clock time and date at job start Mon Jan 13 2020 18:58:07 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 1.21521 * 1 3 3 C 1.48094 * 120.00164 * 2 1 4 4 C 1.39532 * 120.02253 * 217.55069 * 3 2 1 5 5 C 1.37877 * 119.97744 * 179.80556 * 4 3 2 6 6 C 1.39335 * 120.02125 * 0.44320 * 5 4 3 7 Xx 1.56999 * 119.97404 * 179.76543 * 6 5 4 8 7 O 1.42003 * 120.00037 * 180.02562 * 7 6 5 9 8 O 1.41995 * 120.00452 * 0.02562 * 7 6 5 10 9 C 1.39341 * 120.04895 * 359.78402 * 6 5 4 11 10 C 1.37881 * 120.02073 * 0.02562 * 10 6 5 12 11 N 1.34775 * 119.99969 * 180.26442 * 2 1 3 13 12 C 1.46378 * 119.64860 * 177.03857 * 12 2 1 14 13 C 1.52718 * 109.77350 * 245.08708 * 13 12 2 15 14 S 1.81746 * 108.84103 * 302.51962 * 14 13 12 16 15 C 1.81743 * 102.30563 * 54.42373 * 15 14 13 17 16 C 1.46379 * 119.64602 * 357.30873 * 12 2 1 18 17 C 1.50700 * 109.46908 * 354.91169 * 17 12 2 19 18 N 1.32107 * 126.53145 * 92.85876 * 18 17 12 20 19 N 1.28944 * 107.63826 * 179.87050 * 19 18 17 21 20 N 1.28788 * 108.89178 * 0.39689 * 20 19 18 22 21 N 1.28944 * 108.89468 * 359.75160 * 21 20 19 23 22 H 1.07998 * 120.00659 * 359.97438 * 4 3 2 24 23 H 1.07993 * 119.98575 * 180.18121 * 5 4 3 25 24 H 0.96701 * 114.00323 * 179.97438 * 8 7 6 26 25 H 0.96698 * 114.00277 * 179.97438 * 9 7 6 27 26 H 1.07999 * 119.99069 * 179.97438 * 10 6 5 28 27 H 1.07997 * 120.00905 * 179.97438 * 11 10 6 29 28 H 1.08997 * 109.46430 * 5.09681 * 13 12 2 30 29 H 1.09006 * 109.46702 * 125.08152 * 13 12 2 31 30 H 1.08991 * 109.66039 * 182.65560 * 14 13 12 32 31 H 1.09007 * 109.58045 * 62.33501 * 14 13 12 33 32 H 1.09007 * 109.58519 * 185.66566 * 16 15 14 34 33 H 1.09001 * 109.70050 * 65.32480 * 16 15 14 35 34 H 1.09002 * 109.47049 * 234.91779 * 17 12 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 1.2152 0.0000 0.0000 3 6 1.9557 1.2825 0.0000 4 6 3.1343 1.4082 -0.7363 5 6 3.8208 2.6039 -0.7389 6 6 3.3430 3.6836 0.0009 7 8 3.6425 6.1436 0.7557 8 8 5.3253 5.1719 -0.7519 9 6 2.1687 3.5578 0.7403 10 6 1.4786 2.3642 0.7411 11 7 1.8891 -1.1672 -0.0054 12 6 3.3514 -1.1588 -0.0711 13 6 3.8132 -1.7887 -1.3834 14 16 3.1458 -3.4757 -1.4915 15 6 1.3643 -3.2032 -1.2571 16 6 1.1506 -2.4299 0.0485 17 6 -0.3183 -2.1454 0.2291 18 7 -1.2189 -2.0213 -0.7294 19 7 -2.3557 -1.7841 -0.1691 20 7 -2.1917 -1.7479 1.1078 21 7 -0.9496 -1.9669 1.3757 22 1 3.5071 0.5699 -1.3062 23 1 4.7314 2.7022 -1.3110 24 1 4.1930 6.9362 0.6945 25 1 5.7371 6.0446 -0.6898 26 1 1.7995 4.3952 1.3137 27 1 0.5686 2.2667 1.3146 28 1 3.7114 -0.1314 -0.0176 29 1 3.7559 -1.7294 0.7650 30 1 4.9022 -1.8243 -1.4097 31 1 3.4467 -1.1963 -2.2219 32 1 0.8520 -4.1637 -1.2009 33 1 0.9677 -2.6262 -2.0926 34 1 1.5109 -3.0260 0.8869 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019781668.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 18:58:07 Heat of formation + Delta-G solvation = 216.154460 kcal Electronic energy + Delta-G solvation = -25235.277177 eV Core-core repulsion = 21341.214999 eV Total energy + Delta-G solvation = -3894.062178 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.088 amu Computer time = 3.79 seconds Orbital eigenvalues (eV) -41.36724 -40.69534 -38.86891 -36.58621 -33.45629 -32.15947 -32.01697 -31.54314 -31.25870 -30.42017 -30.02461 -28.43837 -24.57721 -24.17554 -23.40447 -22.61633 -20.87145 -20.45007 -19.18765 -17.68791 -16.92615 -16.14377 -15.91350 -15.80569 -15.60223 -14.82558 -14.64202 -14.59644 -14.23406 -14.18602 -13.97727 -13.87840 -13.70752 -13.19942 -13.13007 -13.02489 -12.57933 -11.96111 -11.82821 -11.71709 -11.15858 -10.31448 -10.20147 -10.18298 -10.15562 -10.00429 -9.90621 -9.72779 -9.04740 -8.84163 -8.72383 -8.19788 -8.10591 -7.72790 -7.19477 -5.41144 -2.19109 -0.08410 0.26074 1.63210 2.32595 2.41406 2.67315 3.06384 3.64784 3.85990 3.92433 4.16455 4.20719 4.46143 4.56487 4.69641 4.72665 4.76833 4.84811 5.01716 5.08288 5.12587 5.21907 5.28852 5.34075 5.41330 5.47306 5.53720 5.64397 5.74023 6.15477 6.50448 7.26587 7.36754 7.54816 7.55058 8.16135 8.21579 8.26831 8.79377 11.53019 Molecular weight = 307.09amu Principal moments of inertia in cm(-1) A = 0.015430 B = 0.005306 C = 0.004108 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1814.221559 B = 5275.894994 C = 6814.532885 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.446 6.446 2 C 0.546 3.454 3 C -0.105 4.105 4 C -0.066 4.066 5 C -0.113 4.113 6 C 0.336 3.664 7 O -0.671 6.671 8 O -0.678 6.678 9 C -0.109 4.109 10 C -0.021 4.021 11 N -0.605 5.605 12 C 0.077 3.923 13 C -0.111 4.111 14 S -0.259 6.259 15 C -0.074 4.074 16 C 0.267 3.733 17 C 0.077 3.923 18 N -0.374 5.374 19 N -0.192 5.192 20 N -0.195 5.195 21 N -0.384 5.384 22 H 0.180 0.820 23 H 0.179 0.821 24 H 0.333 0.667 25 H 0.332 0.668 26 H 0.180 0.820 27 H 0.177 0.823 28 H 0.110 0.890 29 H 0.092 0.908 30 H 0.120 0.880 31 H 0.087 0.913 32 H 0.117 0.883 33 H 0.100 0.900 34 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.849 2.707 -2.365 16.252 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 -0.314 6.314 2 C 0.330 3.670 3 C -0.109 4.109 4 C -0.084 4.084 5 C -0.130 4.130 6 C 0.325 3.675 7 O -0.500 6.500 8 O -0.507 6.507 9 C -0.126 4.126 10 C -0.039 4.039 11 N -0.341 5.341 12 C -0.047 4.047 13 C -0.260 4.260 14 S -0.031 6.031 15 C -0.224 4.224 16 C 0.160 3.840 17 C -0.205 4.205 18 N -0.240 5.240 19 N -0.184 5.184 20 N -0.187 5.187 21 N -0.250 5.250 22 H 0.197 0.803 23 H 0.196 0.804 24 H 0.167 0.833 25 H 0.167 0.833 26 H 0.197 0.803 27 H 0.195 0.805 28 H 0.127 0.873 29 H 0.110 0.890 30 H 0.138 0.862 31 H 0.106 0.894 32 H 0.135 0.865 33 H 0.118 0.882 34 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 13.879 0.631 -2.418 14.102 hybrid contribution 1.547 3.055 0.006 3.424 sum 15.426 3.686 -2.411 16.042 Atomic orbital electron populations 1.91101 1.11936 1.84546 1.43806 1.18011 0.87475 0.82616 0.78911 1.20814 0.95258 0.96712 0.98107 1.21871 0.92978 0.94078 0.99460 1.21602 1.04264 0.86855 1.00319 1.28764 0.83143 0.55507 1.00056 1.93511 1.48598 1.32869 1.75039 1.93498 1.51020 1.30791 1.75404 1.21672 0.91445 0.99340 1.00168 1.21399 0.98820 0.86682 0.96986 1.47860 1.05847 1.06017 1.74389 1.22405 0.80802 1.03847 0.97688 1.23793 1.04574 0.97020 1.00620 1.86809 1.08462 1.12038 1.95804 1.23843 0.91777 1.05271 1.01510 1.18906 0.86814 0.82288 0.96023 1.24165 0.95169 1.11534 0.89667 1.74466 0.97224 1.21555 1.30771 1.77840 1.18153 1.20312 1.02106 1.77849 1.09742 1.20945 1.10141 1.74514 1.01447 1.21971 1.27103 0.80302 0.80370 0.83265 0.83347 0.80332 0.80540 0.87299 0.89020 0.86229 0.89399 0.86493 0.88181 0.88704 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.45 -10.42 12.38 5.35 0.07 -10.35 16 2 C 0.55 9.20 7.28 -12.22 -0.09 9.11 16 3 C -0.11 -1.23 5.41 -104.89 -0.57 -1.80 16 4 C -0.07 -0.54 7.33 -39.23 -0.29 -0.82 16 5 C -0.11 -0.95 9.74 -39.31 -0.38 -1.33 16 6 C 0.34 3.78 9.79 -38.76 -0.38 3.40 16 7 O -0.67 -11.40 17.23 -57.73 -0.99 -12.40 16 8 O -0.68 -11.18 17.23 -57.73 -0.99 -12.17 16 9 C -0.11 -1.09 9.74 -39.30 -0.38 -1.47 16 10 C -0.02 -0.22 9.61 -39.23 -0.38 -0.60 16 11 N -0.60 -9.00 2.80 -168.65 -0.47 -9.48 16 12 C 0.08 0.71 5.37 -4.25 -0.02 0.69 16 13 C -0.11 -0.93 6.05 37.01 0.22 -0.71 16 14 S -0.26 -3.17 22.30 -107.50 -2.40 -5.57 16 15 C -0.07 -1.20 5.68 37.28 0.21 -0.98 16 16 C 0.27 4.90 3.26 -69.02 -0.23 4.68 16 17 C 0.08 1.95 4.40 -156.72 -0.69 1.26 16 18 N -0.37 -10.55 10.91 32.44 0.35 -10.19 16 19 N -0.19 -5.96 13.42 60.35 0.81 -5.15 16 20 N -0.20 -6.05 13.45 60.35 0.81 -5.24 16 21 N -0.38 -10.99 11.85 32.44 0.38 -10.61 16 22 H 0.18 1.06 4.39 -52.49 -0.23 0.83 16 23 H 0.18 1.29 7.75 -52.49 -0.41 0.88 16 24 H 0.33 4.64 8.90 45.56 0.41 5.05 16 25 H 0.33 4.54 8.90 45.56 0.41 4.94 16 26 H 0.18 1.69 7.75 -52.49 -0.41 1.29 16 27 H 0.18 2.00 8.03 -52.49 -0.42 1.57 16 28 H 0.11 0.74 3.52 -52.66 -0.19 0.56 16 29 H 0.09 0.79 8.14 -51.93 -0.42 0.37 16 30 H 0.12 0.66 8.14 -51.93 -0.42 0.24 16 31 H 0.09 0.71 7.35 -51.92 -0.38 0.33 16 32 H 0.12 1.94 8.14 -51.92 -0.42 1.51 16 33 H 0.10 1.78 7.99 -51.93 -0.41 1.36 16 34 H 0.10 1.68 8.14 -51.93 -0.42 1.26 16 LS Contribution 302.36 15.07 4.56 4.56 Total: -1.00 -40.82 302.36 -4.17 -44.99 By element: Atomic # 1 Polarization: 23.52 SS G_CDS: -3.33 Total: 20.19 kcal Atomic # 6 Polarization: 14.38 SS G_CDS: -2.97 Total: 11.42 kcal Atomic # 7 Polarization: -42.55 SS G_CDS: 1.89 Total: -40.67 kcal Atomic # 8 Polarization: -33.00 SS G_CDS: -1.92 Total: -34.92 kcal Atomic # 16 Polarization: -3.17 SS G_CDS: -2.40 Total: -5.57 kcal Total LS contribution 4.56 Total: 4.56 kcal Total: -40.82 -4.17 -44.99 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. REAL300019781668.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 261.146 kcal (2) G-P(sol) polarization free energy of solvation -40.820 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 220.325 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.171 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.991 kcal (6) G-S(sol) free energy of system = (1) + (5) 216.154 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.79 seconds