Wall clock time and date at job start Tue Jan 14 2020 11:19:15 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 1.21920 * 1 3 3 O 1.21923 * 120.00354 * 2 1 4 4 C 1.50704 * 119.99700 * 179.97438 * 2 1 3 5 5 C 1.53785 * 113.61092 * 150.00595 * 4 2 1 6 6 C 1.53787 * 87.07751 * 220.01998 * 5 4 2 7 7 N 1.46502 * 113.60966 * 139.98019 * 6 5 4 8 8 C 1.34783 * 119.99414 * 156.53163 * 7 6 5 9 9 O 1.21581 * 119.99939 * 359.97438 * 8 7 6 10 10 N 1.34777 * 119.99763 * 179.72746 * 8 7 6 11 11 C 1.39181 * 120.00247 * 175.73160 * 10 8 7 12 12 C 1.35168 * 120.00630 * 34.99342 * 11 10 8 13 13 C 1.40126 * 122.27602 * 179.69649 * 12 11 10 14 14 C 1.34675 * 122.50787 * 0.61538 * 13 12 11 15 15 C 1.47647 * 120.34906 * 359.68795 * 14 13 12 16 16 C 1.48116 * 117.50181 * 0.02562 * 15 14 13 17 17 N 1.32249 * 116.67389 * 179.97438 * 16 15 14 18 Xx 1.67121 * 100.50006 * 359.97438 * 17 16 15 19 18 N 1.32733 * 125.96486 * 179.97438 * 15 14 13 20 19 C 1.53783 * 87.17094 * 25.39190 * 6 5 4 21 20 H 1.09000 * 112.85417 * 281.19828 * 4 2 1 22 21 H 1.08992 * 113.61374 * 105.47464 * 5 4 2 23 22 H 1.08998 * 113.61163 * 334.56247 * 5 4 2 24 23 H 1.08995 * 113.61006 * 270.79680 * 6 5 4 25 24 H 0.96999 * 120.00434 * 336.52685 * 7 6 5 26 25 H 0.97006 * 120.00075 * 355.72095 * 10 8 7 27 26 H 1.07993 * 118.86395 * 359.97438 * 12 11 10 28 27 H 1.08002 * 118.74542 * 180.32977 * 13 12 11 29 28 H 1.07997 * 119.82564 * 179.70354 * 14 13 12 30 29 H 1.08992 * 113.61587 * 89.16082 * 20 6 5 31 30 H 1.09004 * 113.60894 * 220.05769 * 20 6 5 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 3.3375 -1.2288 -0.7039 6 6 3.0258 -2.6172 -1.2872 7 7 3.4361 -2.7719 -2.6851 8 6 3.6735 -4.0006 -3.1855 9 8 3.5477 -4.9804 -2.4768 10 7 4.0457 -4.1434 -4.4730 11 6 4.3769 -5.4021 -4.9662 12 6 3.7233 -6.4971 -4.5182 13 6 4.0136 -7.7856 -4.9863 14 6 4.9700 -8.0238 -5.9040 15 6 5.7587 -6.9093 -6.4661 16 6 5.4542 -5.5432 -5.9814 17 7 6.1706 -4.5575 -6.4953 18 7 6.7234 -7.0159 -7.3715 19 6 1.5373 -2.2704 -1.1169 20 1 2.0154 -1.7689 0.9861 21 1 4.1837 -1.2238 -0.0170 22 1 3.3970 -0.4424 -1.4563 23 1 3.3575 -3.4408 -0.6550 24 1 3.5367 -1.9901 -3.2504 25 1 4.0825 -3.3690 -5.0561 26 1 2.9475 -6.3743 -3.7770 27 1 3.4521 -8.6200 -4.5927 28 1 5.1609 -9.0353 -6.2308 29 1 1.1038 -1.7694 -1.9824 30 1 0.9323 -3.1053 -0.7629 RHF calculation, no. of doubly occupied orbitals= 49 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 REAL300013458620.mol2 31 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:19:15 Heat of formation + Delta-G solvation = 75.599718 kcal Electronic energy + Delta-G solvation = -19919.070792 eV Core-core repulsion = 16448.144485 eV Total energy + Delta-G solvation = -3470.926307 eV No. of doubly occupied orbitals = 49 Molecular weight (most abundant/longest-lived isotopes) = 259.097 amu Computer time = 2.32 seconds Orbital eigenvalues (eV) -40.99462 -39.21546 -38.28250 -36.15941 -35.27714 -34.49263 -33.35077 -32.17834 -31.83450 -28.83889 -25.98076 -25.03039 -24.91904 -22.45337 -21.38956 -20.49075 -19.83598 -18.77094 -17.52113 -17.26402 -16.23920 -16.03559 -15.67373 -15.17653 -14.71274 -14.57913 -14.21010 -14.00329 -13.31719 -13.30518 -13.17940 -12.64351 -12.54055 -12.34657 -11.89431 -11.77208 -11.50163 -11.22152 -10.69531 -10.52898 -10.25450 -10.08627 -9.79521 -8.93645 -8.34873 -8.18702 -7.62044 -7.50759 -6.98351 -2.01677 -0.59317 1.29755 1.57327 2.18603 2.77978 3.12607 3.42358 3.92789 4.04176 4.20641 4.65819 4.76582 5.04115 5.18058 5.22625 5.34994 5.49452 5.57934 5.61798 5.75592 5.81216 5.97778 6.06804 6.07944 6.31049 6.38754 6.41315 6.50085 6.58114 6.62088 6.80224 6.93435 7.23232 7.68526 8.24731 10.57038 10.97030 Molecular weight = 259.10amu Principal moments of inertia in cm(-1) A = 0.047419 B = 0.004128 C = 0.003920 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 590.336108 B = 6781.345137 C = 7140.577957 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.502 3.498 3 O -0.698 6.698 4 C -0.174 4.174 5 C -0.116 4.116 6 C 0.128 3.872 7 N -0.716 5.716 8 C 0.704 3.296 9 O -0.566 6.566 10 N -0.671 5.671 11 C 0.228 3.772 12 C -0.128 4.128 13 C -0.020 4.020 14 C -0.111 4.111 15 C 0.186 3.814 16 C 0.151 3.849 17 N -0.364 5.364 18 N -0.309 5.309 19 C -0.121 4.121 20 H 0.086 0.914 21 H 0.065 0.935 22 H 0.085 0.915 23 H 0.114 0.886 24 H 0.400 0.600 25 H 0.413 0.587 26 H 0.168 0.832 27 H 0.153 0.847 28 H 0.164 0.836 29 H 0.079 0.921 30 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.055 -19.988 -11.544 24.137 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 -0.614 6.614 2 C 0.337 3.663 3 O -0.614 6.614 4 C -0.195 4.195 5 C -0.154 4.154 6 C 0.024 3.976 7 N -0.368 5.368 8 C 0.405 3.595 9 O -0.442 6.442 10 N -0.317 5.317 11 C 0.123 3.877 12 C -0.155 4.155 13 C -0.044 4.044 14 C -0.137 4.137 15 C -0.045 4.045 16 C -0.084 4.084 17 N -0.120 5.120 18 N -0.066 5.066 19 C -0.160 4.160 20 H 0.104 0.896 21 H 0.084 0.916 22 H 0.104 0.896 23 H 0.132 0.868 24 H 0.235 0.765 25 H 0.250 0.750 26 H 0.186 0.814 27 H 0.171 0.829 28 H 0.181 0.819 29 H 0.098 0.902 30 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 8.713 -19.347 -12.471 24.611 hybrid contribution -0.162 0.184 -0.075 0.256 sum 8.551 -19.163 -12.546 24.448 Atomic orbital electron populations 1.90624 1.18009 1.90454 1.62331 1.17986 0.86114 0.85895 0.76306 1.90619 1.74095 1.34277 1.62425 1.23523 0.96395 1.02320 0.97287 1.23079 0.98361 0.94131 0.99855 1.22967 0.96454 0.99182 0.78984 1.45424 1.71428 1.05813 1.14126 1.15932 0.78135 0.85065 0.80400 1.90911 1.57979 1.37237 1.58109 1.42552 1.69087 1.08593 1.11485 1.17431 0.88905 0.86283 0.95122 1.21017 1.01586 0.90781 1.02148 1.20936 0.94083 0.97427 0.91964 1.21748 0.99589 0.92139 1.00200 1.26333 0.93163 0.90765 0.94208 1.25176 0.95103 0.89609 0.98508 1.87854 1.16348 1.08324 0.99508 1.87974 1.09055 0.99310 1.10221 1.23161 0.94428 0.98798 0.99575 0.89608 0.91602 0.89611 0.86838 0.76497 0.75004 0.81442 0.82932 0.81857 0.90244 0.91640 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 81. 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 -0.70 -24.76 17.88 -20.22 -0.36 -25.12 16 2 C 0.50 16.10 7.47 36.01 0.27 16.37 16 3 O -0.70 -24.42 17.41 -20.23 -0.35 -24.77 16 4 C -0.17 -4.14 4.23 -90.87 -0.38 -4.52 16 5 C -0.12 -2.25 7.05 -25.91 -0.18 -2.44 16 6 C 0.13 2.11 4.21 -67.11 -0.28 1.83 16 7 N -0.72 -9.63 5.37 -57.88 -0.31 -9.94 16 8 C 0.70 9.23 8.38 -86.91 -0.73 8.50 16 9 O -0.57 -8.68 13.35 5.29 0.07 -8.60 16 10 N -0.67 -7.00 5.34 -12.63 -0.07 -7.07 16 11 C 0.23 2.29 6.51 -81.29 -0.53 1.76 16 12 C -0.13 -1.06 8.55 -39.97 -0.34 -1.40 16 13 C -0.02 -0.10 9.83 -40.14 -0.39 -0.50 16 14 C -0.11 -0.63 10.27 -37.00 -0.38 -1.01 16 15 C 0.19 1.85 7.36 -79.58 -0.59 1.27 16 16 C 0.15 1.70 7.34 -79.31 -0.58 1.12 16 17 N -0.36 -4.99 19.00 35.14 0.67 -4.32 16 18 N -0.31 -3.81 19.05 34.97 0.67 -3.14 16 19 C -0.12 -2.41 7.35 -25.83 -0.19 -2.60 16 20 H 0.09 1.91 8.14 -51.93 -0.42 1.49 16 21 H 0.07 1.18 8.14 -51.93 -0.42 0.76 16 22 H 0.09 1.75 7.94 -51.93 -0.41 1.33 16 23 H 0.11 1.84 7.50 -51.93 -0.39 1.45 16 24 H 0.40 4.59 8.73 -40.82 -0.36 4.23 16 25 H 0.41 3.59 8.84 -40.82 -0.36 3.23 16 26 H 0.17 1.58 6.03 -52.49 -0.32 1.26 16 27 H 0.15 0.25 8.06 -52.49 -0.42 -0.17 16 28 H 0.16 0.45 8.06 -52.49 -0.42 0.03 16 29 H 0.08 1.66 8.10 -51.93 -0.42 1.24 16 30 H 0.06 1.24 8.14 -51.93 -0.42 0.81 16 LS Contribution 273.63 15.07 4.12 4.12 Total: -1.00 -40.53 273.63 -4.25 -44.78 By element: Atomic # 1 Polarization: 20.04 SS G_CDS: -4.37 Total: 15.67 kcal Atomic # 6 Polarization: 22.71 SS G_CDS: -4.31 Total: 18.40 kcal Atomic # 7 Polarization: -25.43 SS G_CDS: 0.96 Total: -24.47 kcal Atomic # 8 Polarization: -57.85 SS G_CDS: -0.64 Total: -58.49 kcal Total LS contribution 4.12 Total: 4.12 kcal Total: -40.53 -4.25 -44.78 kcal The number of atoms in the molecule is 30 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. REAL300013458620.mol2 31 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 120.376 kcal (2) G-P(sol) polarization free energy of solvation -40.530 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 79.846 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.246 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.777 kcal (6) G-S(sol) free energy of system = (1) + (5) 75.600 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.32 seconds