Wall clock time and date at job start Tue Jan 14 2020 11:06:35 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 C 2 2 C 1.53003 * 1 3 3 C 1.53043 * 109.46136 * 2 1 4 4 C 1.53188 * 109.31632 * 178.61392 * 3 2 1 5 5 N 1.46932 * 108.77424 * 54.63424 * 4 3 2 6 6 C 1.34777 * 120.62715 * 126.41079 * 5 4 3 7 7 O 1.21577 * 120.00460 * 354.82977 * 6 5 4 8 8 N 1.34780 * 119.99429 * 174.82412 * 6 5 4 9 9 C 1.39183 * 119.99768 * 184.89064 * 8 6 5 10 10 C 1.35161 * 120.01083 * 23.91643 * 9 8 6 11 11 C 1.40127 * 122.28148 * 179.82440 * 10 9 8 12 12 C 1.34673 * 122.50241 * 0.44593 * 11 10 9 13 13 C 1.47638 * 120.35661 * 359.78595 * 12 11 10 14 14 C 1.48121 * 117.49775 * 0.02562 * 13 12 11 15 15 N 1.32246 * 116.67643 * 179.97438 * 14 13 12 16 Xx 1.67120 * 100.50082 * 0.02562 * 15 14 13 17 16 N 1.32738 * 125.97778 * 179.97438 * 13 12 11 18 17 C 1.46924 * 118.73971 * 306.39512 * 5 4 3 19 18 C 1.53040 * 109.45947 * 239.93430 * 2 1 3 20 19 C 1.50702 * 109.49680 * 301.33632 * 19 2 1 21 20 O 1.21919 * 119.99903 * 140.00159 * 20 19 2 22 21 O 1.21912 * 119.99855 * 320.00031 * 20 19 2 23 22 H 1.08995 * 109.46861 * 180.02562 * 1 2 3 24 23 H 1.09000 * 109.47146 * 300.06873 * 1 2 3 25 24 H 1.09003 * 109.47134 * 60.06609 * 1 2 3 26 25 H 1.08994 * 109.46220 * 119.96183 * 2 1 3 27 26 H 1.08999 * 109.50036 * 298.56886 * 3 2 1 28 27 H 1.08999 * 109.49449 * 58.66165 * 3 2 1 29 28 H 1.08996 * 109.58813 * 174.42220 * 4 3 2 30 29 H 1.08998 * 109.58617 * 294.71136 * 4 3 2 31 30 H 0.97001 * 120.00391 * 4.89440 * 8 6 5 32 31 H 1.08005 * 118.86272 * 0.02586 * 10 9 8 33 32 H 1.07995 * 118.74825 * 180.27264 * 11 10 9 34 33 H 1.08007 * 119.82222 * 179.81026 * 12 11 10 35 34 H 1.08997 * 109.58701 * 293.82112 * 18 5 4 36 35 H 1.08998 * 109.58705 * 173.39126 * 18 5 4 37 36 H 1.09000 * 109.49823 * 61.40217 * 19 2 1 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4430 0.0000 4 6 3.5714 1.4393 0.0350 5 7 4.0679 0.6238 -1.0819 6 6 4.9621 1.1276 -1.9555 7 8 5.2945 2.2946 -1.8802 8 7 5.4878 0.3375 -2.9125 9 6 6.4854 0.8284 -3.7498 10 6 7.2612 1.8586 -3.3452 11 6 8.2810 2.3876 -4.1476 12 6 8.5529 1.9135 -5.3784 13 6 7.7713 0.7916 -5.9353 14 6 6.6939 0.2237 -5.0922 15 7 6.0038 -0.7801 -5.6071 16 7 7.9425 0.2392 -7.1300 17 6 3.5714 -0.7513 -1.2281 18 6 2.0399 -0.7229 -1.2488 19 6 1.5108 -2.1339 -1.2644 20 8 1.1367 -2.6332 -2.3119 21 8 1.4570 -2.7762 -0.2295 22 1 -0.3633 -1.0276 0.0005 23 1 -0.3633 0.5149 0.8894 24 1 -0.3633 0.5128 -0.8906 25 1 1.8932 -0.5132 0.8903 26 1 1.6979 1.9498 -0.9024 27 1 1.6573 1.9640 0.8776 28 1 3.9417 2.4595 -0.0646 29 1 3.9143 1.0166 0.9793 30 1 5.1709 -0.5732 -3.0178 31 1 7.0914 2.2868 -2.3684 32 1 8.8694 3.2086 -3.7655 33 1 9.3474 2.3561 -5.9611 34 1 3.9143 -1.3548 -0.3877 35 1 3.9417 -1.1762 -2.1610 36 1 1.6973 -0.1961 -2.1395 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458596.mol2 37 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 11:06:35 Heat of formation + Delta-G solvation = 56.407164 kcal Electronic energy + Delta-G solvation = -24698.508759 eV Core-core repulsion = 20915.674963 eV Total energy + Delta-G solvation = -3782.833796 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 4.31 seconds Orbital eigenvalues (eV) -41.10921 -39.16121 -38.11298 -36.35586 -35.30185 -34.33448 -33.63577 -32.26279 -31.86132 -30.59156 -28.89412 -27.66664 -25.66634 -23.59537 -23.54819 -21.70603 -21.26268 -20.27246 -19.31869 -18.30634 -17.65731 -17.01037 -16.21408 -15.81672 -15.44208 -15.20843 -14.48373 -14.24186 -14.15199 -13.99304 -13.96542 -13.61166 -13.27878 -13.07803 -12.72409 -12.60833 -12.34508 -12.27977 -12.09471 -11.69876 -11.59123 -11.36679 -11.05559 -10.90867 -10.44397 -10.29514 -10.13849 -9.94764 -9.72210 -8.60973 -8.14299 -7.95377 -7.71681 -7.59675 -7.09990 -1.83783 -0.40646 1.47162 1.74935 2.29289 2.86498 3.32112 3.47840 3.71640 4.19247 4.36227 4.80296 4.89089 4.98755 5.16174 5.22657 5.29557 5.35309 5.52307 5.64259 5.65963 5.71608 5.84991 5.90441 5.98234 5.99545 6.09098 6.14007 6.16975 6.24948 6.29225 6.32945 6.46431 6.58228 6.66481 6.68386 6.79881 6.87843 7.01050 7.08954 7.63912 8.27739 10.46268 10.85007 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.022184 B = 0.004967 C = 0.004230 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1261.845198 B = 5635.298591 C = 6617.617380 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.140 4.140 2 C -0.069 4.069 3 C -0.131 4.131 4 C 0.130 3.870 5 N -0.610 5.610 6 C 0.710 3.290 7 O -0.571 6.571 8 N -0.667 5.667 9 C 0.241 3.759 10 C -0.160 4.160 11 C -0.012 4.012 12 C -0.123 4.123 13 C 0.189 3.811 14 C 0.146 3.854 15 N -0.352 5.352 16 N -0.311 5.311 17 C 0.127 3.873 18 C -0.164 4.164 19 C 0.502 3.498 20 O -0.696 6.696 21 O -0.689 6.689 22 H 0.066 0.934 23 H 0.045 0.955 24 H 0.044 0.956 25 H 0.077 0.923 26 H 0.063 0.937 27 H 0.073 0.927 28 H 0.093 0.907 29 H 0.070 0.930 30 H 0.417 0.583 31 H 0.175 0.825 32 H 0.151 0.849 33 H 0.162 0.838 34 H 0.081 0.919 35 H 0.068 0.932 36 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.451 15.205 1.118 21.006 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 C -0.197 4.197 2 C -0.088 4.088 3 C -0.170 4.170 4 C 0.007 3.993 5 N -0.345 5.345 6 C 0.413 3.587 7 O -0.450 6.450 8 N -0.313 5.313 9 C 0.135 3.865 10 C -0.188 4.188 11 C -0.035 4.035 12 C -0.149 4.149 13 C -0.041 4.041 14 C -0.089 4.089 15 N -0.108 5.108 16 N -0.067 5.067 17 C 0.005 3.995 18 C -0.186 4.186 19 C 0.336 3.664 20 O -0.611 6.611 21 O -0.605 6.605 22 H 0.085 0.915 23 H 0.064 0.936 24 H 0.063 0.937 25 H 0.095 0.905 26 H 0.081 0.919 27 H 0.091 0.909 28 H 0.111 0.889 29 H 0.088 0.912 30 H 0.257 0.743 31 H 0.192 0.808 32 H 0.168 0.832 33 H 0.180 0.820 34 H 0.099 0.901 35 H 0.087 0.913 36 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 13.791 13.739 -0.736 19.481 hybrid contribution -0.047 0.268 0.264 0.379 sum 13.745 14.007 -0.472 19.630 Atomic orbital electron populations 1.21733 0.95392 1.02667 0.99917 1.20836 0.95913 0.93247 0.98762 1.22071 0.94393 0.98290 1.02208 1.21597 0.94427 0.95936 0.87310 1.47567 1.42865 1.15744 1.28283 1.15629 0.79699 0.84118 0.79302 1.90815 1.64959 1.14671 1.74506 1.42849 1.38708 1.17309 1.32424 1.17556 0.90160 0.96439 0.82384 1.21145 0.95334 0.98402 1.03916 1.20884 0.93802 0.96613 0.92246 1.21650 1.02592 0.92106 0.98530 1.26344 0.94150 0.91456 0.92186 1.25017 0.97009 0.95801 0.91119 1.87936 0.95873 1.03553 1.23428 1.87965 0.92552 1.17852 1.08345 1.21650 0.95718 0.80491 1.01668 1.22870 0.93535 1.04373 0.97774 1.17936 0.78018 0.84321 0.86078 1.90665 1.59203 1.73285 1.37988 1.90630 1.66026 1.64949 1.38910 0.91501 0.93606 0.93713 0.90460 0.91857 0.90858 0.88892 0.91154 0.74257 0.80786 0.83177 0.82046 0.90097 0.91340 0.91679 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 86. 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 C -0.14 -2.74 8.92 37.16 0.33 -2.41 16 2 C -0.07 -1.35 1.94 -90.57 -0.18 -1.52 16 3 C -0.13 -1.98 5.36 -26.61 -0.14 -2.12 16 4 C 0.13 1.83 6.44 -3.71 -0.02 1.81 16 5 N -0.61 -9.84 2.97 -178.50 -0.53 -10.37 16 6 C 0.71 11.08 8.09 -86.92 -0.70 10.38 16 7 O -0.57 -9.12 12.82 5.30 0.07 -9.05 16 8 N -0.67 -9.72 5.27 -12.63 -0.07 -9.79 16 9 C 0.24 3.11 6.66 -81.29 -0.54 2.57 16 10 C -0.16 -1.62 8.60 -39.97 -0.34 -1.96 16 11 C -0.01 -0.08 9.83 -40.14 -0.39 -0.47 16 12 C -0.12 -0.91 10.27 -37.01 -0.38 -1.29 16 13 C 0.19 2.31 7.36 -79.58 -0.59 1.72 16 14 C 0.15 2.08 7.33 -79.31 -0.58 1.50 16 15 N -0.35 -6.14 18.94 35.14 0.67 -5.48 16 16 N -0.31 -4.49 19.05 34.97 0.67 -3.83 16 17 C 0.13 2.44 5.65 -3.71 -0.02 2.42 16 18 C -0.16 -3.79 2.28 -91.65 -0.21 -4.00 16 19 C 0.50 15.44 5.83 36.01 0.21 15.65 16 20 O -0.70 -24.32 18.00 -20.23 -0.36 -24.69 16 21 O -0.69 -22.85 16.93 -20.22 -0.34 -23.19 16 22 H 0.07 1.56 6.90 -51.93 -0.36 1.21 16 23 H 0.04 0.74 8.14 -51.93 -0.42 0.31 16 24 H 0.04 0.84 8.14 -51.93 -0.42 0.41 16 25 H 0.08 1.59 7.92 -51.93 -0.41 1.18 16 26 H 0.06 0.99 8.14 -51.93 -0.42 0.57 16 27 H 0.07 0.92 8.14 -51.93 -0.42 0.49 16 28 H 0.09 1.23 6.99 -51.93 -0.36 0.86 16 29 H 0.07 0.90 8.14 -51.93 -0.42 0.48 16 30 H 0.42 6.33 6.23 -40.82 -0.25 6.08 16 31 H 0.18 1.89 5.49 -52.48 -0.29 1.60 16 32 H 0.15 0.42 8.06 -52.49 -0.42 0.00 16 33 H 0.16 0.70 8.06 -52.48 -0.42 0.27 16 34 H 0.08 1.57 8.14 -51.93 -0.42 1.14 16 35 H 0.07 1.29 5.65 -51.93 -0.29 1.00 16 36 H 0.06 1.55 8.14 -51.93 -0.42 1.13 16 LS Contribution 300.82 15.07 4.53 4.53 Total: -1.00 -38.13 300.82 -4.70 -42.84 By element: Atomic # 1 Polarization: 22.52 SS G_CDS: -5.77 Total: 16.75 kcal Atomic # 6 Polarization: 25.84 SS G_CDS: -3.56 Total: 22.28 kcal Atomic # 7 Polarization: -30.20 SS G_CDS: 0.73 Total: -29.47 kcal Atomic # 8 Polarization: -56.29 SS G_CDS: -0.64 Total: -56.93 kcal Total LS contribution 4.53 Total: 4.53 kcal Total: -38.13 -4.70 -42.84 kcal The number of atoms in the molecule is 36 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. REAL300013458596.mol2 37 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 99.243 kcal (2) G-P(sol) polarization free energy of solvation -38.131 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.112 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.705 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.836 kcal (6) G-S(sol) free energy of system = (1) + (5) 56.407 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.31 seconds