Wall clock time and date at job start Tue Jan 14 2020 11:21:52 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 1.21923 * 1 3 3 O 1.21921 * 120.00163 * 2 1 4 4 C 1.50701 * 119.99872 * 179.97438 * 2 1 3 5 5 C 1.53001 * 109.47188 * 0.02562 * 4 2 1 6 6 C 1.52998 * 109.47600 * 180.02562 * 5 4 2 7 7 C 1.52991 * 109.47511 * 180.02562 * 6 5 4 8 8 C 1.53006 * 109.47326 * 179.97438 * 7 6 5 9 9 C 1.53001 * 109.47390 * 180.02562 * 8 7 6 10 10 N 1.46499 * 109.47154 * 180.02562 * 9 8 7 11 11 C 1.34775 * 119.99934 * 179.97438 * 10 9 8 12 12 O 1.21582 * 119.99786 * 0.02562 * 11 10 9 13 13 N 1.34769 * 119.99995 * 179.97438 * 11 10 9 14 14 C 1.39186 * 120.00048 * 185.67844 * 13 11 10 15 15 C 1.35159 * 120.00780 * 25.09454 * 14 13 11 16 16 C 1.40131 * 122.28249 * 180.02562 * 15 14 13 17 17 C 1.34671 * 122.50348 * 359.97438 * 16 15 14 18 18 C 1.47643 * 120.35127 * 0.02562 * 17 16 15 19 19 C 1.48119 * 117.50484 * 359.72655 * 18 17 16 20 20 N 1.32245 * 116.67309 * 179.68236 * 19 18 17 21 Xx 1.67117 * 100.50324 * 0.45181 * 20 19 18 22 21 N 1.32734 * 125.96775 * 179.97438 * 18 17 16 23 22 H 1.09004 * 109.46964 * 240.00809 * 4 2 1 24 23 H 1.09001 * 109.47397 * 120.00356 * 4 2 1 25 24 H 1.09001 * 109.46787 * 59.99747 * 5 4 2 26 25 H 1.09001 * 109.47164 * 300.00403 * 5 4 2 27 26 H 1.09004 * 109.46962 * 59.99616 * 6 5 4 28 27 H 1.09003 * 109.46851 * 300.00807 * 6 5 4 29 28 H 1.08999 * 109.47609 * 60.00144 * 7 6 5 30 29 H 1.08997 * 109.47433 * 299.99632 * 7 6 5 31 30 H 1.08999 * 109.46641 * 59.99573 * 8 7 6 32 31 H 1.08996 * 109.46887 * 299.99733 * 8 7 6 33 32 H 1.09001 * 109.47122 * 59.99536 * 9 8 7 34 33 H 1.09009 * 109.46743 * 299.99867 * 9 8 7 35 34 H 0.96996 * 119.99533 * 0.02562 * 10 9 8 36 35 H 0.97002 * 120.00215 * 5.68438 * 13 11 10 37 36 H 1.08001 * 118.86453 * 359.97305 * 15 14 13 38 37 H 1.07998 * 118.74507 * 179.97438 * 16 15 14 39 38 H 1.07991 * 119.82657 * 179.97438 * 17 16 15 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9784 -2.4680 0.0005 6 6 1.7433 -3.7931 0.0017 7 6 0.7491 -4.9559 0.0009 8 6 1.5140 -6.2811 0.0015 9 6 0.5198 -7.4440 0.0001 10 7 1.2523 -8.7127 0.0013 11 6 0.5783 -9.8799 0.0009 12 8 -0.6375 -9.8798 -0.0009 13 7 1.2521 -11.0470 0.0014 14 6 0.5614 -12.2494 -0.1182 15 6 -0.6468 -12.2776 -0.7234 16 6 -1.3834 -13.4607 -0.8694 17 6 -0.9398 -14.6496 -0.4184 18 6 0.3671 -14.7493 0.2612 19 6 1.1550 -13.5044 0.4147 20 7 2.3199 -13.6114 1.0314 21 7 0.9102 -15.8584 0.7478 22 1 2.5993 -1.3625 0.8907 23 1 2.5994 -1.3633 -0.8893 24 1 0.3521 -2.4104 -0.8898 25 1 0.3514 -2.4101 0.8902 26 1 2.3694 -3.8504 0.8922 27 1 2.3707 -3.8513 -0.8878 28 1 0.1234 -4.8985 -0.8897 29 1 0.1215 -4.8980 0.8902 30 1 2.1400 -6.3387 0.8920 31 1 2.1413 -6.3388 -0.8880 32 1 -0.1059 -7.3860 -0.8906 33 1 -0.1079 -7.3864 0.8895 34 1 2.2222 -8.7126 0.0031 35 1 2.2185 -11.0491 0.0854 36 1 -1.0593 -11.3562 -1.1072 37 1 -2.3434 -13.4174 -1.3623 38 1 -1.5436 -15.5347 -0.5537 RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300013458626.mol2 39 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 11:21:52 Heat of formation + Delta-G solvation = 27.407718 kcal Electronic energy + Delta-G solvation = -22651.835011 eV Core-core repulsion = 18840.432226 eV Total energy + Delta-G solvation = -3811.402785 eV No. of doubly occupied orbitals = 56 Molecular weight (most abundant/longest-lived isotopes) = 289.144 amu Computer time = 3.34 seconds Orbital eigenvalues (eV) -41.36042 -39.16317 -37.26994 -36.69990 -35.66567 -34.89458 -34.51693 -32.55184 -32.10407 -31.52448 -29.20644 -27.79712 -26.04151 -24.28901 -22.53771 -21.68760 -21.62569 -20.61099 -20.44956 -18.95706 -17.75953 -17.39354 -16.70277 -16.23978 -16.10918 -15.65005 -15.51325 -14.87226 -14.54904 -14.40468 -14.18153 -13.89460 -13.51668 -13.33520 -13.30939 -12.92192 -12.65922 -12.54503 -12.29134 -12.22076 -11.95510 -11.36626 -11.27313 -11.17358 -10.79880 -10.56570 -10.46745 -10.44648 -10.14748 -9.75329 -9.59885 -8.55307 -8.38491 -7.51551 -7.41082 -6.91331 -2.22836 -0.80447 1.03610 1.42103 1.78365 2.41129 2.92144 3.15725 3.47800 3.80938 3.99746 4.44831 4.53431 4.57184 4.77498 4.95355 4.99959 5.21263 5.29877 5.32607 5.41867 5.50219 5.58524 5.59146 5.70230 5.74184 5.78244 5.80915 5.89856 6.02028 6.15089 6.18248 6.22422 6.31828 6.35352 6.62485 6.63181 6.73770 7.12738 7.19032 7.24737 7.29240 7.80262 10.67924 11.06256 Molecular weight = 289.14amu Principal moments of inertia in cm(-1) A = 0.053939 B = 0.001975 C = 0.001917 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 518.981004 B =14172.338230 C =14599.729125 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.487 3.513 3 O -0.709 6.709 4 C -0.184 4.184 5 C -0.094 4.094 6 C -0.120 4.120 7 C -0.115 4.115 8 C -0.132 4.132 9 C 0.133 3.867 10 N -0.732 5.732 11 C 0.704 3.296 12 O -0.558 6.558 13 N -0.666 5.666 14 C 0.241 3.759 15 C -0.160 4.160 16 C -0.002 4.002 17 C -0.127 4.127 18 C 0.196 3.804 19 C 0.141 3.859 20 N -0.387 5.387 21 N -0.276 5.276 22 H 0.054 0.946 23 H 0.054 0.946 24 H 0.059 0.941 25 H 0.058 0.942 26 H 0.055 0.945 27 H 0.055 0.945 28 H 0.066 0.934 29 H 0.066 0.934 30 H 0.069 0.931 31 H 0.069 0.931 32 H 0.074 0.926 33 H 0.073 0.927 34 H 0.401 0.599 35 H 0.414 0.586 36 H 0.172 0.828 37 H 0.155 0.845 38 H 0.165 0.835 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.373 -36.590 -3.833 36.866 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 -0.616 6.616 2 C 0.323 3.677 3 O -0.627 6.627 4 C -0.224 4.224 5 C -0.132 4.132 6 C -0.157 4.157 7 C -0.154 4.154 8 C -0.170 4.170 9 C 0.010 3.990 10 N -0.386 5.386 11 C 0.405 3.595 12 O -0.434 6.434 13 N -0.311 5.311 14 C 0.135 3.865 15 C -0.187 4.187 16 C -0.026 4.026 17 C -0.153 4.153 18 C -0.033 4.033 19 C -0.093 4.093 20 N -0.145 5.145 21 N -0.034 5.034 22 H 0.073 0.927 23 H 0.073 0.927 24 H 0.077 0.923 25 H 0.077 0.923 26 H 0.074 0.926 27 H 0.074 0.926 28 H 0.085 0.915 29 H 0.085 0.915 30 H 0.087 0.913 31 H 0.088 0.912 32 H 0.092 0.908 33 H 0.091 0.909 34 H 0.235 0.765 35 H 0.251 0.749 36 H 0.189 0.811 37 H 0.172 0.828 38 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges -1.638 -37.498 -2.528 37.619 hybrid contribution 0.749 -0.014 -0.181 0.771 sum -0.888 -37.512 -2.710 37.620 Atomic orbital electron populations 1.90589 1.18099 1.90734 1.62174 1.18359 0.86457 0.86595 0.76281 1.90605 1.74211 1.34992 1.62869 1.22579 0.99489 0.99994 1.00361 1.21216 0.97783 0.91762 1.02403 1.21688 0.97883 0.94877 1.01275 1.21517 0.98527 0.92527 1.02791 1.21864 0.98260 0.94025 1.02809 1.21492 0.94652 0.79693 1.03148 1.45247 1.10274 1.04658 1.78398 1.15790 0.85551 0.79982 0.78194 1.90931 1.10971 1.85633 1.55841 1.42488 1.11106 1.02936 1.74549 1.17540 0.93516 0.80683 0.94749 1.21082 0.94891 1.01002 1.01742 1.20951 0.98948 0.90611 0.92054 1.21671 0.86626 1.00593 1.06364 1.26669 0.91938 0.93312 0.91386 1.24520 0.93854 0.89514 1.01435 1.87877 1.04884 1.22696 0.99079 1.88000 1.09119 0.96504 1.09751 0.92708 0.92705 0.92260 0.92281 0.92592 0.92578 0.91501 0.91531 0.91273 0.91217 0.90752 0.90887 0.76476 0.74919 0.81092 0.82774 0.81764 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 74. 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 -25.50 16.88 -20.23 -0.34 -25.84 16 2 C 0.49 16.65 8.05 36.01 0.29 16.94 16 3 O -0.71 -26.73 18.00 -20.23 -0.36 -27.09 16 4 C -0.18 -4.75 5.78 -27.88 -0.16 -4.91 16 5 C -0.09 -2.00 4.50 -26.73 -0.12 -2.12 16 6 C -0.12 -1.79 5.21 -26.74 -0.14 -1.93 16 7 C -0.12 -1.34 5.21 -26.73 -0.14 -1.48 16 8 C -0.13 -1.08 5.33 -26.73 -0.14 -1.22 16 9 C 0.13 1.06 5.67 -4.04 -0.02 1.03 16 10 N -0.73 -4.77 5.56 -65.23 -0.36 -5.13 16 11 C 0.70 5.73 8.33 -86.93 -0.72 5.01 16 12 O -0.56 -6.12 13.49 5.29 0.07 -6.05 16 13 N -0.67 -4.33 5.36 -12.63 -0.07 -4.39 16 14 C 0.24 1.69 6.64 -81.29 -0.54 1.15 16 15 C -0.16 -0.89 8.58 -39.97 -0.34 -1.23 16 16 C 0.00 -0.01 9.83 -40.13 -0.39 -0.40 16 17 C -0.13 -0.44 10.27 -37.01 -0.38 -0.82 16 18 C 0.20 1.48 7.36 -79.58 -0.59 0.90 16 19 C 0.14 1.22 7.33 -79.31 -0.58 0.63 16 20 N -0.39 -4.31 18.95 35.14 0.67 -3.65 16 21 N -0.28 -2.75 19.05 34.97 0.67 -2.08 16 22 H 0.05 1.32 8.14 -51.93 -0.42 0.90 16 23 H 0.05 1.32 8.14 -51.93 -0.42 0.89 16 24 H 0.06 1.31 8.10 -51.93 -0.42 0.89 16 25 H 0.06 1.32 8.10 -51.93 -0.42 0.89 16 26 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 27 H 0.06 0.80 8.14 -51.93 -0.42 0.37 16 28 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 29 H 0.07 0.79 8.14 -51.93 -0.42 0.36 16 30 H 0.07 0.54 8.14 -51.93 -0.42 0.11 16 31 H 0.07 0.52 8.14 -51.93 -0.42 0.10 16 32 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 33 H 0.07 0.65 8.14 -51.92 -0.42 0.23 16 34 H 0.40 1.59 8.49 -40.82 -0.35 1.25 16 35 H 0.41 1.98 8.77 -40.82 -0.36 1.62 16 36 H 0.17 1.13 5.60 -52.49 -0.29 0.83 16 37 H 0.15 -0.07 8.06 -52.49 -0.42 -0.49 16 38 H 0.17 0.13 8.06 -52.49 -0.42 -0.30 16 LS Contribution 332.00 15.07 5.00 5.00 Total: -1.00 -43.43 332.00 -5.63 -49.06 By element: Atomic # 1 Polarization: 15.53 SS G_CDS: -6.91 Total: 8.61 kcal Atomic # 6 Polarization: 15.54 SS G_CDS: -3.98 Total: 11.56 kcal Atomic # 7 Polarization: -16.16 SS G_CDS: 0.90 Total: -15.25 kcal Atomic # 8 Polarization: -58.34 SS G_CDS: -0.63 Total: -58.98 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -43.43 -5.63 -49.06 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. REAL300013458626.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 76.468 kcal (2) G-P(sol) polarization free energy of solvation -43.433 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 33.035 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.627 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.061 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.408 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.34 seconds