Wall clock time and date at job start Tue Jan 14 2020 11:10:37 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 1.21917 * 1 3 3 O 1.21921 * 119.99638 * 2 1 4 4 C 1.50700 * 120.00294 * 179.97438 * 2 1 3 5 5 H 1.08993 * 110.67128 * 121.78069 * 4 2 1 6 6 C 1.54887 * 110.75456 * 358.54819 * 4 2 1 7 7 C 1.54267 * 104.19372 * 203.74160 * 6 4 2 8 8 C 1.53871 * 106.59965 * 23.61228 * 7 6 4 9 9 H 1.09008 * 110.03159 * 240.66392 * 8 7 6 10 10 N 1.46496 * 110.03275 * 119.28684 * 8 7 6 11 11 C 1.34775 * 120.00557 * 87.09295 * 10 8 7 12 12 O 1.21586 * 119.99580 * 359.97438 * 11 10 8 13 13 N 1.34774 * 120.00200 * 179.97438 * 11 10 8 14 14 C 1.39184 * 119.99765 * 175.45424 * 13 11 10 15 15 C 1.35160 * 120.01211 * 34.99954 * 14 13 11 16 16 C 1.40122 * 122.28093 * 179.84337 * 15 14 13 17 17 C 1.34671 * 122.50356 * 0.39973 * 16 15 14 18 18 C 1.47641 * 120.35842 * 359.83250 * 17 16 15 19 19 C 1.48118 * 117.49319 * 0.02562 * 18 17 16 20 20 N 1.32255 * 116.67207 * 179.97438 * 19 18 17 21 Xx 1.67115 * 100.50009 * 359.97438 * 20 19 18 22 21 N 1.32728 * 125.97742 * 179.97438 * 18 17 16 23 22 C 1.54265 * 106.63933 * 359.97438 * 8 7 6 24 23 H 1.09000 * 110.49018 * 85.06436 * 6 4 2 25 24 H 1.09004 * 110.59899 * 322.47422 * 6 4 2 26 25 H 1.08995 * 110.03230 * 264.31980 * 7 6 4 27 26 H 1.09006 * 110.07405 * 142.91850 * 7 6 4 28 27 H 0.97007 * 119.99715 * 266.81357 * 10 8 7 29 28 H 0.96997 * 119.99877 * 355.45568 * 13 11 10 30 29 H 1.08001 * 118.86005 * 0.02604 * 15 14 13 31 30 H 1.08002 * 118.74940 * 180.23159 * 16 15 14 32 31 H 1.08008 * 119.82507 * 179.85322 * 17 16 15 33 32 H 1.08997 * 110.48979 * 95.09494 * 23 8 7 34 33 H 1.09010 * 110.48518 * 217.73967 * 23 8 7 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 1.8287 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 1 2.6302 -1.3701 -0.8663 6 6 0.9933 -2.5044 0.0378 7 6 1.8275 -3.6555 0.6369 8 6 2.9589 -3.0018 1.4494 9 1 3.9274 -3.2975 1.0458 10 7 2.8600 -3.3980 2.8563 11 6 3.4501 -4.5333 3.2799 12 8 4.0642 -5.2289 2.4941 13 7 3.3595 -4.8975 4.5743 14 6 3.8870 -6.1156 4.9931 15 6 5.0158 -6.5946 4.4247 16 6 5.5896 -7.8130 4.8116 17 6 5.0533 -8.5938 5.7689 18 6 3.8165 -8.1817 6.4619 19 6 3.2050 -6.8935 6.0612 20 7 2.0974 -6.5405 6.6919 21 7 3.1944 -8.8615 7.4171 22 6 2.7742 -1.4761 1.3158 23 1 0.6617 -2.7576 -0.9692 24 1 0.1378 -2.2812 0.6754 25 1 2.2466 -4.2677 -0.1615 26 1 1.2052 -4.2682 1.2893 27 1 2.3732 -2.8412 3.4839 28 1 2.9267 -4.3108 5.2140 29 1 5.4938 -6.0169 3.6474 30 1 6.4949 -8.1397 4.3216 31 1 5.5308 -9.5263 6.0315 32 1 2.2079 -1.0849 2.1610 33 1 3.7418 -0.9798 1.2411 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458604.mol2 34 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 11:10:37 Heat of formation + Delta-G solvation = 46.187251 kcal Electronic energy + Delta-G solvation = -21879.531237 eV Core-core repulsion = 18251.791891 eV Total energy + Delta-G solvation = -3627.739346 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 2.63 seconds Orbital eigenvalues (eV) -41.04509 -39.12033 -38.06939 -36.29535 -35.29701 -34.51459 -33.50609 -32.20376 -31.92074 -29.01020 -28.20129 -27.12223 -25.75323 -22.72193 -21.41873 -21.19084 -20.38575 -19.82591 -18.79382 -17.53110 -17.27281 -16.39049 -16.04935 -15.64735 -15.37970 -14.96404 -14.59673 -14.24788 -14.00262 -13.76577 -13.31650 -13.08835 -12.91013 -12.66531 -12.49421 -12.36450 -11.83129 -11.50932 -11.25881 -11.21589 -11.09431 -10.49914 -10.31679 -10.19766 -10.06260 -9.82751 -9.08256 -8.36882 -8.21894 -7.59511 -7.49705 -6.99323 -2.03183 -0.61321 1.27615 1.55231 2.13350 2.74853 3.09996 3.39392 3.87265 4.01743 4.18423 4.63037 4.73432 5.02871 5.11646 5.15950 5.33622 5.46008 5.54962 5.58511 5.77029 5.89774 5.93934 5.98805 6.04422 6.09441 6.17581 6.23729 6.40490 6.45963 6.47978 6.50453 6.60033 6.86651 6.92482 7.04259 7.26606 7.61610 8.19923 10.58495 10.97618 Molecular weight = 273.11amu Principal moments of inertia in cm(-1) A = 0.039465 B = 0.003753 C = 0.003620 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 709.327862 B = 7458.424778 C = 7733.598599 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.498 3.502 3 O -0.702 6.702 4 C -0.156 4.156 5 H 0.070 0.930 6 C -0.100 4.100 7 C -0.134 4.134 8 C 0.155 3.845 9 H 0.093 0.907 10 N -0.721 5.721 11 C 0.704 3.296 12 O -0.565 6.565 13 N -0.671 5.671 14 C 0.228 3.772 15 C -0.128 4.128 16 C -0.021 4.021 17 C -0.110 4.110 18 C 0.186 3.814 19 C 0.150 3.850 20 N -0.362 5.362 21 N -0.308 5.308 22 C -0.102 4.102 23 H 0.057 0.943 24 H 0.073 0.927 25 H 0.065 0.935 26 H 0.060 0.940 27 H 0.400 0.600 28 H 0.414 0.586 29 H 0.168 0.832 30 H 0.153 0.847 31 H 0.164 0.836 32 H 0.067 0.933 33 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.492 -19.029 10.697 25.662 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 -0.611 6.611 2 C 0.333 3.667 3 O -0.619 6.619 4 C -0.178 4.178 5 H 0.089 0.911 6 C -0.138 4.138 7 C -0.173 4.173 8 C 0.052 3.948 9 H 0.111 0.889 10 N -0.374 5.374 11 C 0.405 3.595 12 O -0.441 6.441 13 N -0.317 5.317 14 C 0.123 3.877 15 C -0.155 4.155 16 C -0.045 4.045 17 C -0.136 4.136 18 C -0.045 4.045 19 C -0.085 4.085 20 N -0.118 5.118 21 N -0.065 5.065 22 C -0.140 4.140 23 H 0.076 0.924 24 H 0.092 0.908 25 H 0.084 0.916 26 H 0.079 0.921 27 H 0.235 0.765 28 H 0.250 0.750 29 H 0.185 0.815 30 H 0.171 0.829 31 H 0.181 0.819 32 H 0.085 0.915 33 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 11.721 -19.572 11.759 25.666 hybrid contribution 0.168 0.252 0.112 0.323 sum 11.888 -19.321 11.871 25.603 Atomic orbital electron populations 1.90610 1.17990 1.90370 1.62168 1.18077 0.86228 0.86020 0.76342 1.90622 1.74160 1.34523 1.62552 1.23264 0.97865 1.00547 0.96094 0.91115 1.22135 0.98221 0.92875 1.00565 1.22631 0.96981 0.98466 0.99186 1.21880 0.99950 0.95453 0.77560 0.88942 1.45553 1.56208 1.23359 1.12292 1.15878 0.80355 0.82466 0.80836 1.90918 1.46299 1.53647 1.53221 1.42526 1.61680 1.17724 1.09779 1.17417 0.90352 0.85095 0.94831 1.20996 0.93999 0.98403 1.02137 1.20925 0.98565 0.92259 0.92758 1.21748 0.92622 1.01318 0.97876 1.26330 0.95565 0.88394 0.94236 1.25177 0.96639 0.88586 0.98088 1.87867 1.03315 1.19511 1.01146 1.87977 0.98929 1.07606 1.11949 1.22363 1.00738 0.91671 0.99210 0.92442 0.90832 0.91593 0.92116 0.76488 0.74988 0.81506 0.82949 0.81852 0.91469 0.91033 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 -24.32 16.64 -20.22 -0.34 -24.66 16 2 C 0.50 15.96 7.37 36.01 0.27 16.23 16 3 O -0.70 -24.86 17.98 -20.23 -0.36 -25.22 16 4 C -0.16 -3.73 3.37 -89.74 -0.30 -4.03 16 5 H 0.07 1.61 8.14 -51.93 -0.42 1.19 16 6 C -0.10 -2.09 5.89 -25.07 -0.15 -2.24 16 7 C -0.13 -2.22 6.59 -25.61 -0.17 -2.39 16 8 C 0.16 2.43 3.23 -66.82 -0.22 2.21 16 9 H 0.09 1.42 7.59 -51.92 -0.39 1.03 16 10 N -0.72 -9.23 4.99 -57.58 -0.29 -9.51 16 11 C 0.70 8.78 8.37 -86.92 -0.73 8.05 16 12 O -0.56 -8.25 13.40 5.29 0.07 -8.18 16 13 N -0.67 -6.70 5.34 -12.63 -0.07 -6.76 16 14 C 0.23 2.21 6.51 -81.29 -0.53 1.68 16 15 C -0.13 -0.99 8.55 -39.97 -0.34 -1.33 16 16 C -0.02 -0.10 9.83 -40.14 -0.39 -0.49 16 17 C -0.11 -0.59 10.27 -37.01 -0.38 -0.97 16 18 C 0.19 1.82 7.36 -79.59 -0.59 1.23 16 19 C 0.15 1.67 7.34 -79.30 -0.58 1.09 16 20 N -0.36 -4.95 19.00 35.14 0.67 -4.28 16 21 N -0.31 -3.77 19.04 34.97 0.67 -3.10 16 22 C -0.10 -1.95 5.96 -25.03 -0.15 -2.10 16 23 H 0.06 1.16 8.14 -51.93 -0.42 0.74 16 24 H 0.07 1.68 7.46 -51.93 -0.39 1.29 16 25 H 0.07 1.03 8.14 -51.93 -0.42 0.60 16 26 H 0.06 0.97 7.92 -51.93 -0.41 0.56 16 27 H 0.40 4.41 8.36 -40.82 -0.34 4.07 16 28 H 0.41 3.43 8.84 -40.82 -0.36 3.07 16 29 H 0.17 1.44 6.03 -52.49 -0.32 1.13 16 30 H 0.15 0.19 8.06 -52.49 -0.42 -0.23 16 31 H 0.16 0.41 8.06 -52.48 -0.42 -0.01 16 32 H 0.07 1.32 7.63 -51.93 -0.40 0.92 16 33 H 0.07 1.33 8.14 -51.92 -0.42 0.91 16 LS Contribution 289.56 15.07 4.36 4.36 Total: -1.00 -40.44 289.56 -4.69 -45.14 By element: Atomic # 1 Polarization: 20.43 SS G_CDS: -5.14 Total: 15.28 kcal Atomic # 6 Polarization: 21.19 SS G_CDS: -4.26 Total: 16.93 kcal Atomic # 7 Polarization: -24.64 SS G_CDS: 0.98 Total: -23.66 kcal Atomic # 8 Polarization: -57.42 SS G_CDS: -0.63 Total: -58.05 kcal Total LS contribution 4.36 Total: 4.36 kcal Total: -40.44 -4.69 -45.14 kcal The number of atoms in the molecule is 33 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. REAL300013458604.mol2 34 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 91.323 kcal (2) G-P(sol) polarization free energy of solvation -40.444 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 50.879 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.692 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.135 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.187 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.64 seconds