Wall clock time and date at job start Mon Jan 13 2020 18:14:03 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 1.21518 * 1 3 3 C 1.48097 * 120.00524 * 2 1 4 4 C 1.39525 * 120.02374 * 131.49743 * 3 2 1 5 5 C 1.37886 * 119.97470 * 179.97438 * 4 3 2 6 6 C 1.39337 * 120.02220 * 0.27995 * 5 4 3 7 Xx 1.56998 * 119.97390 * 179.72229 * 6 5 4 8 7 O 1.41999 * 120.00391 * 0.02562 * 7 6 5 9 8 O 1.41997 * 119.99868 * 179.97438 * 7 6 5 10 9 C 1.39343 * 120.04612 * 359.44785 * 6 5 4 11 10 C 1.37878 * 120.01939 * 0.55347 * 10 6 5 12 11 N 1.34782 * 119.99985 * 179.97438 * 2 1 3 13 12 C 1.47144 * 120.98397 * 183.52366 * 12 2 1 14 13 C 1.52879 * 108.60913 * 230.50087 * 13 12 2 15 14 O 1.42951 * 109.30039 * 307.94044 * 14 13 12 16 15 C 1.42963 * 114.17137 * 62.44577 * 15 14 13 17 16 C 1.50697 * 109.55675 * 177.47355 * 16 15 14 18 17 N 1.32108 * 126.53880 * 44.45814 * 17 16 15 19 18 N 1.28936 * 107.64053 * 179.87334 * 18 17 16 20 19 N 1.28785 * 108.89801 * 0.39894 * 19 18 17 21 20 N 1.28948 * 108.89101 * 359.74766 * 20 19 18 22 21 C 1.47149 * 120.97815 * 3.81109 * 12 2 1 23 22 H 1.08003 * 120.01520 * 0.02562 * 4 3 2 24 23 H 1.08003 * 119.98121 * 180.02562 * 5 4 3 25 24 H 0.96695 * 114.00250 * 180.02562 * 8 7 6 26 25 H 0.96697 * 114.00185 * 180.02562 * 9 7 6 27 26 H 1.07991 * 119.98394 * 180.25380 * 10 6 5 28 27 H 1.07994 * 120.00556 * 179.74711 * 11 10 6 29 28 H 1.09002 * 109.68458 * 350.28921 * 13 12 2 30 29 H 1.09004 * 109.68058 * 110.83799 * 13 12 2 31 30 H 1.09006 * 109.58351 * 187.92152 * 14 13 12 32 31 H 1.09003 * 109.36054 * 67.82275 * 14 13 12 33 32 H 1.09005 * 109.51342 * 57.34248 * 16 15 14 34 33 H 1.09000 * 109.68410 * 249.16180 * 22 12 2 35 34 H 1.09007 * 109.68371 * 9.71589 * 22 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 1.9558 1.2825 0.0000 4 6 2.9981 1.4868 0.9048 5 6 3.6873 2.6810 0.9036 6 6 3.3393 3.6858 0.0031 7 8 5.1817 5.2548 0.9277 8 8 3.7668 6.0717 -0.9108 9 6 2.3023 3.4806 -0.9047 10 6 1.6119 2.2872 -0.9051 11 7 1.8891 -1.1672 0.0005 12 6 3.3583 -1.1937 0.0781 13 6 3.8898 -2.0896 -1.0409 14 8 3.2278 -3.3555 -0.9873 15 6 1.8157 -3.2870 -1.1993 16 6 1.2351 -4.6776 -1.1830 17 7 1.5151 -5.6367 -0.3187 18 7 0.8138 -6.6696 -0.6406 19 7 0.1115 -6.3887 -1.6829 20 7 0.3535 -5.1717 -2.0338 21 6 1.1776 -2.4526 -0.0828 22 1 3.2655 0.7095 1.6053 23 1 4.4944 2.8391 1.6036 24 1 5.6017 6.1227 0.8548 25 1 4.3037 6.8722 -0.8331 26 1 2.0362 4.2585 -1.6049 27 1 0.8055 2.1300 -1.6061 28 1 3.7506 -0.1840 -0.0438 29 1 3.6678 -1.5942 1.0435 30 1 4.9628 -2.2341 -0.9146 31 1 3.6962 -1.6179 -2.0043 32 1 1.6144 -2.8197 -2.1633 33 1 1.2638 -2.9821 0.8661 34 1 0.1264 -2.2763 -0.3112 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) 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 REAL300019699643.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 18:14:03 Heat of formation + Delta-G solvation = 138.316066 kcal Electronic energy + Delta-G solvation = -24513.690178 eV Core-core repulsion = 20492.181995 eV Total energy + Delta-G solvation = -4021.508183 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.115 amu Computer time = 0.74 seconds Orbital eigenvalues (eV) -41.35300 -41.11593 -39.47418 -38.19996 -35.05038 -32.71676 -32.34098 -32.24321 -31.71580 -31.55501 -30.69247 -29.27609 -27.64193 -24.64196 -24.16594 -23.49414 -22.27142 -20.76421 -20.10965 -19.69873 -18.08466 -16.98659 -16.33100 -16.15702 -15.89839 -15.61482 -15.41100 -15.05479 -14.75826 -14.66324 -14.55848 -14.14012 -14.07018 -13.96885 -13.78321 -13.26854 -12.98744 -12.39612 -12.21456 -11.78742 -11.48877 -10.83079 -10.54791 -10.46016 -10.37590 -10.34421 -10.22085 -10.06524 -9.95236 -9.21046 -9.03378 -8.79269 -8.46689 -8.45213 -7.83825 -5.56903 -2.36668 -0.28900 0.06999 2.00804 2.34316 2.65441 3.46638 3.62781 3.68028 3.69814 3.94993 4.02138 4.28501 4.44484 4.57037 4.66610 4.69966 4.81413 4.91092 4.93972 5.08963 5.20845 5.23348 5.28761 5.40869 5.47410 5.55359 5.59843 5.75721 5.96643 6.22218 6.94879 7.10063 7.20449 7.38637 7.51732 7.64914 7.86924 7.88268 8.46545 11.23250 Molecular weight = 291.12amu Principal moments of inertia in cm(-1) A = 0.034756 B = 0.003541 C = 0.003397 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 805.424858 B = 7905.654231 C = 8241.737729 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.515 6.515 2 C 0.560 3.440 3 C -0.110 4.110 4 C -0.051 4.051 5 C -0.111 4.111 6 C 0.335 3.665 7 O -0.670 6.670 8 O -0.669 6.669 9 C -0.109 4.109 10 C -0.026 4.026 11 N -0.600 5.600 12 C 0.057 3.943 13 C 0.046 3.954 14 O -0.359 6.359 15 C 0.203 3.797 16 C 0.053 3.947 17 N -0.361 5.361 18 N -0.194 5.194 19 N -0.190 5.190 20 N -0.376 5.376 21 C 0.095 3.905 22 H 0.175 0.825 23 H 0.180 0.820 24 H 0.334 0.666 25 H 0.334 0.666 26 H 0.180 0.820 27 H 0.176 0.824 28 H 0.095 0.905 29 H 0.089 0.911 30 H 0.108 0.892 31 H 0.054 0.946 32 H 0.071 0.929 33 H 0.089 0.911 34 H 0.105 0.895 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.580 19.325 3.024 20.977 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 -0.391 6.391 2 C 0.346 3.654 3 C -0.113 4.113 4 C -0.069 4.069 5 C -0.128 4.128 6 C 0.324 3.676 7 O -0.499 6.499 8 O -0.498 6.498 9 C -0.126 4.126 10 C -0.044 4.044 11 N -0.334 5.334 12 C -0.066 4.066 13 C -0.032 4.032 14 O -0.275 6.275 15 C 0.141 3.859 16 C -0.229 4.229 17 N -0.227 5.227 18 N -0.186 5.186 19 N -0.182 5.182 20 N -0.242 5.242 21 C -0.027 4.027 22 H 0.192 0.808 23 H 0.197 0.803 24 H 0.169 0.831 25 H 0.169 0.831 26 H 0.197 0.803 27 H 0.193 0.807 28 H 0.113 0.887 29 H 0.107 0.893 30 H 0.126 0.874 31 H 0.073 0.927 32 H 0.089 0.911 33 H 0.107 0.893 34 H 0.123 0.877 Dipole moment (debyes) X Y Z Total from point charges 5.855 16.806 3.069 18.059 hybrid contribution 1.532 3.097 -0.031 3.455 sum 7.387 19.902 3.037 21.445 Atomic orbital electron populations 1.90878 1.12623 1.86483 1.49068 1.17938 0.87052 0.82694 0.77725 1.20502 0.96816 0.96334 0.97684 1.21544 0.92612 0.93890 0.98836 1.21586 1.03247 0.87939 1.00040 1.28752 0.84456 0.56686 0.97721 1.93487 1.59667 1.33953 1.62776 1.93492 1.58055 1.35518 1.62711 1.21629 0.92803 0.98369 0.99837 1.21296 0.97789 0.87248 0.98062 1.48188 1.07426 1.06112 1.71624 1.22826 0.79690 1.02054 1.02005 1.22860 0.98121 0.85499 0.96742 1.88176 1.19668 1.27048 1.92651 1.19793 0.79843 0.89958 0.96266 1.24465 1.03595 0.97111 0.97717 1.74661 1.22990 0.98251 1.26764 1.77996 1.08187 1.21004 1.11366 1.77992 1.22462 1.06922 1.10791 1.74649 1.17723 1.05207 1.26664 1.22491 0.98061 0.81032 1.01149 0.80820 0.80295 0.83076 0.83071 0.80307 0.80686 0.88684 0.89264 0.87360 0.92739 0.91123 0.89310 0.87669 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.51 -7.95 16.51 5.35 0.09 -7.87 16 2 C 0.56 6.42 7.27 -12.21 -0.09 6.33 16 3 C -0.11 -0.80 5.07 -104.89 -0.53 -1.34 16 4 C -0.05 -0.25 7.36 -39.23 -0.29 -0.54 16 5 C -0.11 -0.65 9.74 -39.30 -0.38 -1.03 16 6 C 0.33 2.82 9.79 -38.76 -0.38 2.44 16 7 O -0.67 -9.74 17.23 -57.73 -0.99 -10.73 16 8 O -0.67 -9.83 17.23 -57.73 -0.99 -10.83 16 9 C -0.11 -0.70 9.74 -39.30 -0.38 -1.08 16 10 C -0.03 -0.15 9.70 -39.23 -0.38 -0.54 16 11 N -0.60 -7.24 3.03 -173.55 -0.53 -7.77 16 12 C 0.06 0.49 5.38 -3.75 -0.02 0.47 16 13 C 0.05 0.51 6.97 37.10 0.26 0.77 16 14 O -0.36 -6.49 10.37 -35.23 -0.37 -6.85 16 15 C 0.20 4.03 3.33 -27.73 -0.09 3.94 16 16 C 0.05 1.40 7.25 -156.72 -1.14 0.27 16 17 N -0.36 -10.50 12.43 32.44 0.40 -10.10 16 18 N -0.19 -5.99 13.47 60.35 0.81 -5.18 16 19 N -0.19 -5.89 13.47 60.35 0.81 -5.07 16 20 N -0.38 -10.99 12.43 32.44 0.40 -10.58 16 21 C 0.09 1.60 5.90 -3.53 -0.02 1.58 16 22 H 0.17 0.52 6.90 -52.48 -0.36 0.16 16 23 H 0.18 0.94 7.76 -52.48 -0.41 0.53 16 24 H 0.33 3.96 8.90 45.56 0.41 4.36 16 25 H 0.33 3.99 8.90 45.56 0.41 4.39 16 26 H 0.18 1.07 7.75 -52.49 -0.41 0.66 16 27 H 0.18 0.86 8.06 -52.49 -0.42 0.43 16 28 H 0.10 0.49 4.69 -51.93 -0.24 0.24 16 29 H 0.09 0.69 8.14 -51.93 -0.42 0.27 16 30 H 0.11 0.91 8.14 -51.93 -0.42 0.49 16 31 H 0.05 0.56 8.14 -51.93 -0.42 0.13 16 32 H 0.07 1.35 8.14 -51.93 -0.42 0.92 16 33 H 0.09 1.59 8.14 -51.93 -0.42 1.17 16 34 H 0.11 1.92 7.11 -51.93 -0.37 1.55 16 LS Contribution 304.42 15.07 4.59 4.59 Total: -1.00 -41.07 304.42 -2.73 -43.80 By element: Atomic # 1 Polarization: 18.83 SS G_CDS: -3.51 Total: 15.32 kcal Atomic # 6 Polarization: 14.72 SS G_CDS: -3.45 Total: 11.27 kcal Atomic # 7 Polarization: -40.61 SS G_CDS: 1.91 Total: -38.70 kcal Atomic # 8 Polarization: -34.01 SS G_CDS: -2.27 Total: -36.28 kcal Total LS contribution 4.59 Total: 4.59 kcal Total: -41.07 -2.73 -43.80 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. REAL300019699643.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 182.116 kcal (2) G-P(sol) polarization free energy of solvation -41.068 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 141.047 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.731 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.800 kcal (6) G-S(sol) free energy of system = (1) + (5) 138.316 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.74 seconds