Wall clock time and date at job start Mon Jan 13 2020 21:57:34 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 1.21917 * 120.00384 * 2 1 4 4 C 1.50710 * 119.99498 * 179.97438 * 2 1 3 5 5 N 1.46502 * 109.46971 * 0.02562 * 4 2 1 6 6 C 1.35441 * 119.46742 * 89.99928 * 5 4 2 7 7 C 1.35757 * 121.23201 * 180.02562 * 6 5 4 8 8 C 1.39472 * 120.13325 * 359.97438 * 7 6 5 9 9 C 1.39346 * 118.95651 * 0.02562 * 8 7 6 10 10 C 1.47054 * 120.58610 * 179.97438 * 9 8 7 11 11 O 1.21652 * 119.99816 * 6.22032 * 10 9 8 12 12 N 1.34773 * 119.99825 * 186.21722 * 10 9 8 13 13 C 1.39577 * 120.00029 * 184.95513 * 12 10 9 14 14 C 1.37874 * 119.65408 * 144.64339 * 13 12 10 15 15 C 1.40278 * 119.56329 * 179.97438 * 14 13 12 16 16 C 1.40772 * 120.96250 * 180.02562 * 15 14 13 17 17 C 1.35723 * 119.99839 * 179.97438 * 16 15 14 18 18 C 1.40471 * 120.83676 * 0.02562 * 17 16 15 19 Xx 1.57002 * 119.71814 * 179.97438 * 18 17 16 20 19 O 1.42002 * 119.99808 * 359.97438 * 19 18 17 21 20 O 1.41999 * 120.00253 * 180.02562 * 19 18 17 22 21 C 1.38445 * 120.56638 * 359.73287 * 18 17 16 23 22 C 1.40167 * 119.49882 * 0.52064 * 22 18 17 24 23 C 1.40762 * 120.98907 * 179.76377 * 23 22 18 25 24 C 1.35861 * 119.90511 * 179.71405 * 24 23 22 26 25 C 1.34648 * 119.47391 * 270.28678 * 5 4 2 27 26 O 1.21890 * 120.10530 * 359.97234 * 26 5 4 28 27 H 1.08996 * 109.46762 * 240.00459 * 4 2 1 29 28 H 1.08996 * 109.46730 * 120.00185 * 4 2 1 30 29 H 1.07998 * 119.38628 * 0.02562 * 6 5 4 31 30 H 1.07996 * 119.93387 * 180.02562 * 7 6 5 32 31 H 1.08002 * 120.51922 * 179.97438 * 8 7 6 33 32 H 0.96998 * 120.00010 * 4.95370 * 12 10 9 34 33 H 1.07998 * 120.21673 * 359.95507 * 14 13 12 35 34 H 1.08006 * 120.00113 * 359.96111 * 16 15 14 36 35 H 1.07997 * 119.57986 * 180.02562 * 17 16 15 37 36 H 0.96700 * 114.00102 * 180.02562 * 20 19 18 38 37 H 0.96702 * 114.00143 * 179.97438 * 21 19 18 39 38 H 1.07996 * 120.25103 * 180.02562 * 22 18 17 40 39 H 1.07995 * 120.05250 * 359.69500 * 24 23 22 41 40 H 1.08006 * 119.55663 * 179.97438 * 25 24 23 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 1.0558 0.0000 4 6 1.9727 -1.3053 0.0006 5 7 1.0206 -2.4187 0.0005 6 6 0.5880 -2.9253 -1.1788 7 6 -0.2943 -3.9562 -1.2207 8 6 -0.7737 -4.5161 -0.0367 9 6 -0.3331 -4.0000 1.1804 10 6 -0.8157 -4.5627 2.4504 11 8 -1.5165 -5.5571 2.4478 12 7 -0.4817 -3.9768 3.6172 13 6 -0.8522 -4.5677 4.8262 14 6 -0.0088 -4.4830 5.9136 15 6 -0.3834 -5.0772 7.1279 16 6 0.4547 -5.0082 8.2569 17 6 0.0727 -5.5896 9.4222 18 6 -1.1549 -6.2652 9.5213 19 8 -0.7065 -6.8452 12.0058 20 8 -2.8099 -7.6137 10.9888 21 6 -2.0038 -6.3465 8.4306 22 6 -1.6257 -5.7574 7.2163 23 6 -2.4622 -5.8254 6.0863 24 6 -2.0764 -5.2415 4.9217 25 6 0.5851 -2.9181 1.1726 26 8 0.9822 -2.4457 2.2237 27 1 2.5993 -1.3626 0.8906 28 1 2.5993 -1.3634 -0.8893 29 1 0.9517 -2.5012 -2.1030 30 1 -0.6249 -4.3442 -2.1728 31 1 -1.4760 -5.3361 -0.0627 32 1 0.0163 -3.1444 3.6168 33 1 0.9340 -3.9629 5.8310 34 1 1.4019 -4.4927 8.1956 35 1 0.7207 -5.5322 10.2842 36 1 -1.0472 -7.2836 12.7975 37 1 -2.9778 -7.9889 11.8641 38 1 -2.9467 -6.8667 8.5126 39 1 -3.4093 -6.3411 6.1447 40 1 -2.7225 -5.2975 4.0580 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) 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 REAL300009850712.mol2 41 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 21:57:34 Heat of formation + Delta-G solvation = 6.578755 kcal Electronic energy + Delta-G solvation = -31621.581295 eV Core-core repulsion = 26795.906959 eV Total energy + Delta-G solvation = -4825.674336 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 354.113 amu Computer time = 5.44 seconds Orbital eigenvalues (eV) -41.55358 -41.06042 -39.67580 -37.38512 -37.10718 -36.79100 -34.49242 -34.07970 -33.08002 -32.61569 -32.03088 -31.47051 -30.62141 -30.11576 -28.83129 -27.67312 -25.12577 -24.05702 -22.98929 -22.65534 -22.60945 -21.06623 -18.86192 -18.43276 -18.09268 -17.36199 -17.06016 -16.90516 -16.36029 -15.83984 -15.70193 -15.48663 -15.17119 -14.93973 -14.57394 -14.54589 -14.33056 -14.29686 -14.16229 -13.88022 -13.81216 -13.80723 -13.53403 -13.06391 -12.98572 -12.72637 -12.47644 -12.22512 -12.19598 -11.85316 -11.58759 -11.31836 -10.90047 -10.34800 -10.23406 -10.16100 -10.09950 -10.07335 -9.74217 -8.99106 -8.94940 -8.27606 -8.10006 -8.05133 -7.95367 -7.40339 -5.34644 -2.05153 -0.30344 0.15033 0.54673 1.32101 1.95496 2.11884 2.65563 2.85068 3.13188 3.43837 3.74593 3.88447 3.90869 4.07785 4.16535 4.44098 4.49904 4.62422 4.68289 4.79740 4.86343 4.93490 5.02165 5.08831 5.12938 5.15846 5.20468 5.35343 5.46430 5.60342 5.74263 5.76557 5.88775 5.90349 5.94601 5.96383 6.00869 6.09894 6.13120 6.20912 6.54041 6.60431 7.19833 7.40273 7.44181 7.62074 8.03350 8.23610 10.07390 10.41604 Molecular weight = 354.11amu Principal moments of inertia in cm(-1) A = 0.018674 B = 0.002226 C = 0.002059 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1499.046740 B =12574.885069 C =13597.846935 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.489 3.511 3 O -0.681 6.681 4 C 0.007 3.993 5 N -0.445 5.445 6 C 0.205 3.795 7 C -0.268 4.268 8 C 0.076 3.924 9 C -0.309 4.309 10 C 0.594 3.406 11 O -0.539 6.539 12 N -0.664 5.664 13 C 0.196 3.804 14 C -0.147 4.147 15 C -0.028 4.028 16 C -0.055 4.055 17 C -0.114 4.114 18 C 0.318 3.682 19 O -0.683 6.683 20 O -0.687 6.687 21 C -0.078 4.078 22 C -0.042 4.042 23 C -0.079 4.079 24 C -0.098 4.098 25 C 0.539 3.461 26 O -0.553 6.553 27 H 0.106 0.894 28 H 0.095 0.905 29 H 0.166 0.834 30 H 0.153 0.847 31 H 0.146 0.854 32 H 0.432 0.568 33 H 0.146 0.854 34 H 0.171 0.829 35 H 0.171 0.829 36 H 0.330 0.670 37 H 0.330 0.670 38 H 0.176 0.824 39 H 0.145 0.855 40 H 0.156 0.844 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.933 -14.341 3.327 14.752 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 -0.592 6.592 2 C 0.322 3.678 3 O -0.595 6.595 4 C -0.116 4.116 5 N -0.147 5.147 6 C 0.069 3.931 7 C -0.291 4.291 8 C 0.053 3.947 9 C -0.316 4.316 10 C 0.387 3.613 11 O -0.419 6.419 12 N -0.319 5.319 13 C 0.099 3.901 14 C -0.168 4.168 15 C -0.029 4.029 16 C -0.073 4.073 17 C -0.132 4.132 18 C 0.308 3.692 19 O -0.512 6.512 20 O -0.516 6.516 21 C -0.095 4.095 22 C -0.042 4.042 23 C -0.097 4.097 24 C -0.117 4.117 25 C 0.342 3.658 26 O -0.437 6.437 27 H 0.124 0.876 28 H 0.114 0.886 29 H 0.183 0.817 30 H 0.170 0.830 31 H 0.164 0.836 32 H 0.282 0.718 33 H 0.164 0.836 34 H 0.188 0.812 35 H 0.188 0.812 36 H 0.164 0.836 37 H 0.164 0.836 38 H 0.193 0.807 39 H 0.163 0.837 40 H 0.174 0.826 Dipole moment (debyes) X Y Z Total from point charges -0.838 -13.545 2.611 13.820 hybrid contribution -0.178 -0.827 1.864 2.047 sum -1.016 -14.372 4.475 15.087 Atomic orbital electron populations 1.90708 1.17202 1.89726 1.61553 1.18228 0.86707 0.85609 0.77231 1.90724 1.73903 1.32467 1.62449 1.23864 0.93333 0.89825 1.04546 1.45223 1.35572 1.27680 1.06179 1.22335 0.90412 0.90224 0.90153 1.20534 1.06164 1.02882 0.99500 1.21872 0.89785 0.92756 0.90333 1.20498 1.11281 1.05543 0.94311 1.17566 0.78574 0.82245 0.82947 1.90730 1.37891 1.25876 1.87357 1.44343 1.56556 1.28033 1.02954 1.18022 0.92302 0.93499 0.86305 1.20941 1.00320 1.04259 0.91300 1.18048 0.93365 0.97060 0.94400 1.21014 1.00411 0.98055 0.87792 1.21047 0.94534 0.97516 1.00105 1.28271 0.92278 0.95053 0.53584 1.93510 1.46300 1.79327 1.32099 1.93502 1.48296 1.80325 1.29505 1.21723 1.02210 0.99283 0.86330 1.17611 0.95611 1.00354 0.90665 1.20902 0.99354 0.99119 0.90338 1.21327 0.95098 0.96524 0.98760 1.16753 0.82339 0.83437 0.83253 1.90523 1.60594 1.63204 1.29401 0.87621 0.88638 0.81683 0.82969 0.83609 0.71773 0.83606 0.81213 0.81179 0.83601 0.83581 0.80708 0.83745 0.82632 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 53. 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 -21.71 17.33 -20.23 -0.35 -22.06 16 2 C 0.49 14.29 8.12 36.01 0.29 14.59 16 3 O -0.68 -22.35 18.00 -20.22 -0.36 -22.71 16 4 C 0.01 0.16 5.87 -5.19 -0.03 0.13 16 5 N -0.45 -8.24 2.06 -120.63 -0.25 -8.49 16 6 C 0.20 2.84 10.25 -16.85 -0.17 2.67 16 7 C -0.27 -3.06 9.99 -40.01 -0.40 -3.46 16 8 C 0.08 0.99 9.70 -38.71 -0.38 0.62 16 9 C -0.31 -5.05 5.92 -104.51 -0.62 -5.67 16 10 C 0.59 9.48 7.57 -12.69 -0.10 9.38 16 11 O -0.54 -8.67 13.79 5.23 0.07 -8.60 16 12 N -0.66 -9.84 5.15 -10.96 -0.06 -9.90 16 13 C 0.20 2.42 6.28 -83.78 -0.53 1.89 16 14 C -0.15 -1.46 9.69 -38.95 -0.38 -1.84 16 15 C -0.03 -0.25 5.74 -106.77 -0.61 -0.86 16 16 C -0.06 -0.37 9.73 -39.52 -0.38 -0.76 16 17 C -0.11 -0.97 9.65 -39.64 -0.38 -1.35 16 18 C 0.32 3.57 9.78 -38.66 -0.38 3.19 16 19 O -0.68 -11.68 17.20 -57.73 -0.99 -12.67 16 20 O -0.69 -11.82 17.19 -57.73 -0.99 -12.81 16 21 C -0.08 -0.73 9.49 -38.78 -0.37 -1.10 16 22 C -0.04 -0.38 5.74 -106.82 -0.61 -0.99 16 23 C -0.08 -0.70 9.74 -39.48 -0.38 -1.09 16 24 C -0.10 -1.10 8.59 -39.75 -0.34 -1.44 16 25 C 0.54 10.38 7.43 -14.91 -0.11 10.27 16 26 O -0.55 -11.66 13.29 5.02 0.07 -11.60 16 27 H 0.11 2.21 7.39 -51.93 -0.38 1.83 16 28 H 0.10 1.62 8.00 -51.93 -0.42 1.21 16 29 H 0.17 1.74 8.01 -52.49 -0.42 1.32 16 30 H 0.15 1.14 8.06 -52.49 -0.42 0.71 16 31 H 0.15 1.55 7.71 -52.49 -0.40 1.15 16 32 H 0.43 6.94 5.54 -40.82 -0.23 6.71 16 33 H 0.15 1.23 8.06 -52.49 -0.42 0.81 16 34 H 0.17 0.63 8.06 -52.48 -0.42 0.21 16 35 H 0.17 1.35 7.73 -52.49 -0.41 0.95 16 36 H 0.33 4.71 8.90 45.56 0.41 5.11 16 37 H 0.33 4.74 8.90 45.56 0.41 5.14 16 38 H 0.18 1.54 7.73 -52.49 -0.41 1.14 16 39 H 0.14 0.92 8.06 -52.49 -0.42 0.49 16 40 H 0.16 1.89 6.17 -52.48 -0.32 1.57 16 LS Contribution 361.62 15.07 5.45 5.45 Total: -1.00 -43.68 361.62 -7.16 -50.85 By element: Atomic # 1 Polarization: 32.22 SS G_CDS: -3.87 Total: 28.36 kcal Atomic # 6 Polarization: 30.07 SS G_CDS: -5.88 Total: 24.18 kcal Atomic # 7 Polarization: -18.08 SS G_CDS: -0.31 Total: -18.39 kcal Atomic # 8 Polarization: -87.89 SS G_CDS: -2.56 Total: -90.45 kcal Total LS contribution 5.45 Total: 5.45 kcal Total: -43.68 -7.16 -50.85 kcal The number of atoms in the molecule is 40 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. REAL300009850712.mol2 41 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 57.425 kcal (2) G-P(sol) polarization free energy of solvation -43.682 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.743 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.164 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.846 kcal (6) G-S(sol) free energy of system = (1) + (5) 6.579 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.44 seconds