Wall clock time and date at job start Mon Jan 13 2020 22:19:08 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 1.22445 * 1 3 3 O 1.22447 * 119.99938 * 2 1 4 4 C 1.46529 * 120.00423 * 179.97438 * 2 1 3 5 5 C 1.37960 * 125.79573 * 0.02562 * 4 2 1 6 6 C 1.39712 * 106.87215 * 179.97438 * 5 4 2 7 7 C 1.38133 * 106.86783 * 359.97438 * 6 5 4 8 8 C 1.46437 * 125.79625 * 179.97438 * 7 6 5 9 9 C 1.35159 * 120.00252 * 180.02562 * 8 7 6 10 10 C 1.46499 * 120.00327 * 179.72916 * 9 8 7 11 11 O 1.21689 * 119.99803 * 355.28999 * 10 9 8 12 12 N 1.34776 * 120.00347 * 175.29335 * 10 9 8 13 13 C 1.46926 * 120.62780 * 4.95157 * 12 10 9 14 14 C 1.53627 * 108.54334 * 126.36794 * 13 12 10 15 15 C 1.53039 * 109.24113 * 54.85618 * 14 13 12 16 16 C 1.52998 * 109.46218 * 178.49095 * 15 14 13 17 Xx 1.57006 * 109.47192 * 295.06949 * 16 15 14 18 17 O 1.41995 * 120.00231 * 149.99458 * 17 16 15 19 18 O 1.42005 * 119.99442 * 329.99996 * 17 16 15 20 19 C 1.53045 * 109.53932 * 298.51051 * 15 14 13 21 20 C 1.46920 * 120.63386 * 185.23163 * 12 10 9 22 21 O 1.34492 * 108.40515 * 0.26506 * 7 6 5 23 22 H 1.08004 * 126.56706 * 0.02562 * 5 4 2 24 23 H 1.08001 * 126.56782 * 179.97438 * 6 5 4 25 24 H 1.08000 * 120.00345 * 0.02562 * 8 7 6 26 25 H 1.08000 * 119.99400 * 0.02562 * 9 8 7 27 26 H 1.09000 * 109.58803 * 246.20509 * 13 12 10 28 27 H 1.09006 * 109.58410 * 6.63021 * 13 12 10 29 28 H 1.08998 * 109.63485 * 294.86744 * 14 13 12 30 29 H 1.08995 * 109.43020 * 174.72385 * 14 13 12 31 30 H 1.09005 * 109.44963 * 58.52669 * 15 14 13 32 31 H 1.09003 * 109.46931 * 55.06689 * 16 15 14 33 32 H 1.08999 * 109.47468 * 175.06987 * 16 15 14 34 33 H 0.96704 * 114.00001 * 179.97438 * 18 17 16 35 34 H 0.96705 * 113.99329 * 179.97438 * 19 17 16 36 35 H 1.08997 * 109.49834 * 301.41389 * 20 15 14 37 36 H 1.08996 * 109.52504 * 181.32975 * 20 15 14 38 37 H 1.09008 * 109.58571 * 353.37454 * 21 12 10 39 38 H 1.08998 * 109.58880 * 113.65669 * 21 12 10 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 1.2245 0.0000 0.0000 3 8 1.8367 1.0604 0.0000 4 6 1.9572 -1.2689 0.0006 5 6 1.3917 -2.5273 0.0006 6 6 2.4449 -3.4452 0.0006 7 6 3.6156 -2.7120 0.0000 8 6 4.9719 -3.2640 0.0003 9 6 6.0391 -2.4346 0.0001 10 6 7.3961 -2.9867 0.0064 11 8 7.5635 -4.1885 0.0984 12 7 8.4590 -2.1637 -0.0895 13 6 8.2789 -0.7055 -0.0921 14 6 9.1681 -0.1014 1.0054 15 6 10.6135 -0.5562 0.7906 16 6 11.5099 0.0729 1.8589 17 8 11.7135 2.4788 2.7977 18 8 11.3680 2.1945 0.3792 19 6 10.6910 -2.0812 0.8935 20 6 9.8194 -2.7076 -0.1996 21 8 3.2981 -1.4051 0.0055 22 1 0.3367 -2.7586 -0.0001 23 1 2.3601 -4.5219 0.0011 24 1 5.1196 -4.3338 0.0007 25 1 5.8914 -1.3647 0.0002 26 1 8.5679 -0.3034 -1.0631 27 1 7.2346 -0.4661 0.1088 28 1 8.8225 -0.4374 1.9830 29 1 9.1176 0.9862 0.9552 30 1 10.9500 -0.2413 -0.1972 31 1 11.1214 -0.1695 2.8481 32 1 12.5224 -0.3186 1.7603 33 1 11.7127 3.4220 2.5841 34 1 11.3948 3.1610 0.3645 35 1 10.3310 -2.3985 1.8722 36 1 11.7242 -2.4030 0.7639 37 1 9.7920 -3.7896 -0.0699 38 1 10.2307 -2.4675 -1.1801 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) 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 REAL300009850777.mol2 39 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 22:19:08 Heat of formation + Delta-G solvation = -52.525547 kcal Electronic energy + Delta-G solvation = -24970.716606 eV Core-core repulsion = 20821.724451 eV Total energy + Delta-G solvation = -4148.992156 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.76 seconds Orbital eigenvalues (eV) -41.67650 -40.57890 -38.26557 -37.04203 -34.52896 -33.74390 -32.87553 -32.05448 -31.86805 -31.67242 -31.26141 -29.06319 -28.08326 -24.84796 -24.01216 -23.05301 -21.51276 -21.01197 -20.28968 -18.97059 -18.70689 -17.71123 -16.27919 -15.90855 -15.78630 -15.52316 -15.41282 -14.97267 -14.75853 -14.44250 -14.34648 -14.21685 -13.87081 -13.67567 -13.50214 -13.27359 -12.97814 -12.86480 -12.53613 -12.31319 -12.17604 -12.02284 -11.90366 -11.79608 -11.40943 -11.26996 -10.29809 -10.03124 -9.99082 -9.91664 -9.26373 -9.06720 -8.88384 -8.06973 -7.90817 -7.87644 -7.41666 -5.25795 -1.66933 0.74530 2.39890 2.62635 2.97817 3.17769 3.45498 3.49523 3.50605 3.65798 3.84758 4.10737 4.28485 4.42268 4.57638 4.65292 4.77741 4.87043 5.00984 5.14321 5.19418 5.25309 5.35444 5.39239 5.47479 5.59105 5.64318 5.68105 5.70483 5.99221 6.11602 6.22088 6.45041 6.49714 6.72143 7.05742 7.10797 7.57108 7.71999 7.74818 7.96557 9.98761 10.47098 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.015390 B = 0.003523 C = 0.002955 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1818.969844 B = 7946.456564 C = 9473.017499 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.654 6.654 2 C 0.555 3.445 3 O -0.662 6.662 4 C -0.009 4.009 5 C -0.205 4.205 6 C -0.160 4.160 7 C -0.062 4.062 8 C 0.045 3.955 9 C -0.244 4.244 10 C 0.563 3.437 11 O -0.550 6.550 12 N -0.617 5.617 13 C 0.104 3.896 14 C -0.134 4.134 15 C -0.148 4.148 16 C 0.382 3.618 17 O -0.728 6.728 18 O -0.712 6.712 19 C -0.114 4.114 20 C 0.119 3.881 21 O -0.142 6.142 22 H 0.154 0.846 23 H 0.150 0.850 24 H 0.153 0.847 25 H 0.137 0.863 26 H 0.078 0.922 27 H 0.103 0.897 28 H 0.076 0.924 29 H 0.103 0.897 30 H 0.127 0.873 31 H 0.139 0.861 32 H 0.137 0.863 33 H 0.329 0.671 34 H 0.329 0.671 35 H 0.086 0.914 36 H 0.093 0.907 37 H 0.107 0.893 38 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.563 -11.136 1.416 26.100 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 -0.569 6.569 2 C 0.387 3.613 3 O -0.576 6.576 4 C -0.064 4.064 5 C -0.224 4.224 6 C -0.180 4.180 7 C -0.113 4.113 8 C 0.025 3.975 9 C -0.264 4.264 10 C 0.356 3.644 11 O -0.430 6.430 12 N -0.350 5.350 13 C -0.019 4.019 14 C -0.172 4.172 15 C -0.166 4.166 16 C 0.338 3.662 17 O -0.559 6.559 18 O -0.542 6.542 19 C -0.153 4.153 20 C -0.004 4.004 21 O -0.036 6.036 22 H 0.171 0.829 23 H 0.167 0.833 24 H 0.170 0.830 25 H 0.155 0.845 26 H 0.096 0.904 27 H 0.121 0.879 28 H 0.095 0.905 29 H 0.121 0.879 30 H 0.145 0.855 31 H 0.157 0.843 32 H 0.154 0.846 33 H 0.163 0.837 34 H 0.163 0.837 35 H 0.104 0.896 36 H 0.111 0.889 37 H 0.125 0.875 38 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 23.649 -12.671 1.644 26.880 hybrid contribution 0.129 1.440 -0.186 1.458 sum 23.778 -11.231 1.458 26.338 Atomic orbital electron populations 1.90876 1.15111 1.88503 1.62383 1.15776 0.85348 0.82493 0.77653 1.90844 1.73642 1.32407 1.60701 1.27256 0.78381 1.01844 0.98942 1.22179 1.00421 0.91318 1.08527 1.22122 0.91317 0.99965 1.04576 1.21016 0.94227 0.82375 1.13652 1.21488 0.86870 0.99539 0.89602 1.22912 0.91233 1.01311 1.10957 1.18311 0.85154 0.85752 0.75216 1.90773 1.86538 1.14882 1.50825 1.47986 1.06065 1.06995 1.73966 1.21989 1.02115 0.78544 0.99225 1.22174 0.91508 1.03500 1.00056 1.22485 0.97818 0.93897 1.02427 1.31846 1.03218 0.30519 1.00576 1.93415 1.98777 1.23721 1.39941 1.93407 1.98617 1.22471 1.39726 1.22062 1.02372 0.88274 1.02552 1.21481 0.81030 1.00414 0.97425 1.84221 1.25648 1.25073 1.68631 0.82850 0.83260 0.82975 0.84549 0.90417 0.87853 0.90493 0.87895 0.85486 0.84343 0.84555 0.83720 0.83670 0.89579 0.88899 0.87470 0.90608 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.65 -22.55 17.77 -20.67 -0.37 -22.91 16 2 C 0.56 18.17 8.03 34.07 0.27 18.45 16 3 O -0.66 -23.39 18.01 -23.81 -0.43 -23.82 16 4 C -0.01 -0.24 7.17 -36.34 -0.26 -0.50 16 5 C -0.21 -4.62 10.64 -39.13 -0.42 -5.03 16 6 C -0.16 -2.96 10.88 -39.07 -0.42 -3.39 16 7 C -0.06 -1.20 7.02 -36.32 -0.25 -1.45 16 8 C 0.04 0.68 9.64 -37.38 -0.36 0.32 16 9 C -0.24 -3.46 8.99 -37.35 -0.34 -3.79 16 10 C 0.56 7.18 7.62 -12.93 -0.10 7.08 16 11 O -0.55 -8.27 15.66 5.20 0.08 -8.19 16 12 N -0.62 -5.64 2.97 -174.11 -0.52 -6.16 16 13 C 0.10 0.88 6.34 -3.48 -0.02 0.86 16 14 C -0.13 -0.93 5.38 -26.39 -0.14 -1.07 16 15 C -0.15 -0.58 1.95 -90.58 -0.18 -0.76 16 16 C 0.38 1.31 8.82 37.16 0.33 1.63 16 17 O -0.73 -11.43 17.78 -57.73 -1.03 -12.46 16 18 O -0.71 -10.21 16.37 -57.73 -0.94 -11.15 16 19 C -0.11 -0.25 5.36 -26.61 -0.14 -0.40 16 20 C 0.12 0.69 6.44 -3.71 -0.02 0.67 16 21 O -0.14 -3.41 10.28 -1.79 -0.02 -3.43 16 22 H 0.15 3.26 8.06 -52.48 -0.42 2.83 16 23 H 0.15 2.11 8.06 -52.49 -0.42 1.68 16 24 H 0.15 2.01 7.53 -52.49 -0.40 1.62 16 25 H 0.14 1.98 5.62 -52.49 -0.30 1.68 16 26 H 0.08 0.63 8.14 -51.93 -0.42 0.21 16 27 H 0.10 1.02 5.37 -51.93 -0.28 0.74 16 28 H 0.08 0.50 8.14 -51.93 -0.42 0.07 16 29 H 0.10 0.95 7.71 -51.93 -0.40 0.55 16 30 H 0.13 0.66 7.73 -51.93 -0.40 0.26 16 31 H 0.14 0.13 8.14 -51.93 -0.42 -0.30 16 32 H 0.14 -0.13 8.14 -51.93 -0.42 -0.55 16 33 H 0.33 4.64 8.90 45.56 0.41 5.04 16 34 H 0.33 4.41 8.90 45.56 0.41 4.81 16 35 H 0.09 0.18 8.14 -51.93 -0.42 -0.24 16 36 H 0.09 -0.07 8.14 -51.93 -0.42 -0.49 16 37 H 0.11 0.74 7.00 -51.92 -0.36 0.38 16 38 H 0.08 0.36 8.14 -51.93 -0.42 -0.06 16 LS Contribution 335.00 15.07 5.05 5.05 Total: -1.00 -46.87 335.00 -5.36 -52.23 By element: Atomic # 1 Polarization: 23.36 SS G_CDS: -5.13 Total: 18.23 kcal Atomic # 6 Polarization: 14.66 SS G_CDS: -2.06 Total: 12.60 kcal Atomic # 7 Polarization: -5.64 SS G_CDS: -0.52 Total: -6.16 kcal Atomic # 8 Polarization: -79.25 SS G_CDS: -2.70 Total: -81.95 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -46.87 -5.36 -52.23 kcal The number of atoms in the molecule is 38 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. REAL300009850777.mol2 39 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 -0.299 kcal (2) G-P(sol) polarization free energy of solvation -46.868 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -47.167 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.359 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.227 kcal (6) G-S(sol) free energy of system = (1) + (5) -52.526 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.76 seconds