Wall clock time and date at job start Tue Jan 14 2020 11:02:24 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 1.53001 * 1 3 3 O 1.42901 * 109.46694 * 2 1 4 4 C 1.53001 * 109.47122 * 239.99731 * 2 1 3 5 5 N 1.46499 * 109.47154 * 60.00107 * 4 2 1 6 6 C 1.34775 * 119.99934 * 179.97438 * 5 4 2 7 7 O 1.21582 * 119.99786 * 0.02562 * 6 5 4 8 8 N 1.34769 * 119.99995 * 179.97438 * 6 5 4 9 9 C 1.39186 * 120.00048 * 185.67844 * 8 6 5 10 10 C 1.35159 * 120.00780 * 25.09454 * 9 8 6 11 11 C 1.40131 * 122.28249 * 180.02562 * 10 9 8 12 12 C 1.34671 * 122.50348 * 359.97438 * 11 10 9 13 13 C 1.47643 * 120.35127 * 0.02562 * 12 11 10 14 14 C 1.48119 * 117.50484 * 359.72655 * 13 12 11 15 15 N 1.32245 * 116.67309 * 179.68236 * 14 13 12 16 Xx 1.67117 * 100.50324 * 0.45181 * 15 14 13 17 16 N 1.32734 * 125.96775 * 179.97438 * 13 12 11 18 17 C 1.50701 * 109.47117 * 119.99685 * 2 1 3 19 18 O 1.21928 * 119.99944 * 240.00302 * 18 2 1 20 19 O 1.21921 * 120.00048 * 60.00085 * 18 2 1 21 20 H 1.09001 * 109.46744 * 180.02562 * 1 2 3 22 21 H 1.08995 * 109.47325 * 299.99990 * 1 2 3 23 22 H 1.08996 * 109.46880 * 60.00418 * 1 2 3 24 23 H 0.96711 * 113.99518 * 179.97438 * 3 2 1 25 24 H 1.09001 * 109.47122 * 299.99538 * 4 2 1 26 25 H 1.09009 * 109.46743 * 179.97438 * 4 2 1 27 26 H 0.96996 * 119.99533 * 0.02562 * 5 4 2 28 27 H 0.97002 * 120.00215 * 5.68438 * 8 6 5 29 28 H 1.08001 * 118.86453 * 359.97305 * 10 9 8 30 29 H 1.07998 * 118.74507 * 179.97438 * 11 10 9 31 30 H 1.07991 * 119.82657 * 179.97438 * 12 11 10 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 8 2.0062 1.3473 0.0000 4 6 2.0400 -0.7213 -1.2492 5 7 1.5517 -0.0308 -2.4454 6 6 1.8777 -0.4910 -3.6695 7 8 2.5767 -1.4795 -3.7809 8 7 1.4281 0.1440 -4.7699 9 6 1.6647 -0.3963 -6.0306 10 6 1.8657 -1.7256 -6.1695 11 6 2.1083 -2.3198 -7.4152 12 6 2.1575 -1.6096 -8.5584 13 6 1.9535 -0.1475 -8.5377 14 6 1.6908 0.4881 -7.2258 15 7 1.5170 1.7991 -7.2255 16 7 1.9787 0.6582 -9.5923 17 6 2.0323 -0.7103 1.2305 18 8 2.7333 -0.1177 2.0331 19 8 1.7378 -1.8776 1.4235 20 1 -0.3633 -1.0277 0.0005 21 1 -0.3634 0.5138 0.8899 22 1 -0.3633 0.5138 -0.8900 23 1 2.9703 1.4237 0.0004 24 1 1.6767 -1.7490 -1.2491 25 1 3.1301 -0.7209 -1.2494 26 1 0.9944 0.7581 -2.3564 27 1 0.9397 0.9776 -4.6834 28 1 1.8392 -2.3516 -5.2898 29 1 2.2616 -3.3879 -7.4602 30 1 2.3481 -2.1121 -9.4951 RHF calculation, no. of doubly occupied orbitals= 50 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 REAL300013458588.mol2 31 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 11:02:24 Heat of formation + Delta-G solvation = 6.270370 kcal Electronic energy + Delta-G solvation = -21002.298986 eV Core-core repulsion = 17337.910282 eV Total energy + Delta-G solvation = -3664.388704 eV No. of doubly occupied orbitals = 50 Molecular weight (most abundant/longest-lived isotopes) = 263.096 amu Computer time = 2.62 seconds Orbital eigenvalues (eV) -40.94281 -38.96451 -38.17956 -35.83715 -35.26287 -34.48564 -34.03251 -32.50398 -31.97731 -30.29234 -28.74208 -26.38262 -25.55792 -22.87512 -21.40331 -21.32338 -20.39132 -18.90257 -18.05580 -17.51920 -16.24225 -15.95631 -15.81352 -15.50310 -14.85644 -14.63201 -14.39860 -14.08084 -13.92615 -13.60016 -13.25471 -12.94275 -12.70603 -12.59786 -12.25320 -11.91724 -11.72531 -11.59844 -11.51947 -11.11665 -10.82203 -10.34993 -10.10233 -9.74902 -8.98532 -8.29172 -8.06353 -7.84694 -7.71353 -7.08573 -1.97863 -0.53247 1.33491 1.66537 2.22751 2.84263 3.25327 3.46733 3.97996 4.08527 4.25963 4.74726 4.84091 4.97405 5.11933 5.22830 5.51576 5.55835 5.60991 5.76167 5.87108 5.94953 6.03778 6.17199 6.19654 6.34723 6.42525 6.53739 6.57299 6.59298 6.69755 6.85575 7.74391 8.30324 8.39466 10.30833 10.68330 Molecular weight = 263.10amu Principal moments of inertia in cm(-1) A = 0.041043 B = 0.004464 C = 0.004194 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 682.040628 B = 6271.178656 C = 6674.398237 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.116 4.116 2 C 0.046 3.954 3 O -0.556 6.556 4 C 0.127 3.873 5 N -0.718 5.718 6 C 0.700 3.300 7 O -0.561 6.561 8 N -0.667 5.667 9 C 0.244 3.756 10 C -0.163 4.163 11 C -0.001 4.001 12 C -0.131 4.131 13 C 0.196 3.804 14 C 0.144 3.856 15 N -0.381 5.381 16 N -0.293 5.293 17 C 0.483 3.517 18 O -0.680 6.680 19 O -0.684 6.684 20 H 0.074 0.926 21 H 0.058 0.942 22 H 0.044 0.956 23 H 0.374 0.626 24 H 0.087 0.913 25 H 0.067 0.933 26 H 0.402 0.598 27 H 0.413 0.587 28 H 0.174 0.826 29 H 0.153 0.847 30 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.390 -2.252 -20.160 20.566 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 -0.173 4.173 2 C 0.003 3.997 3 O -0.362 6.362 4 C 0.003 3.997 5 N -0.372 5.372 6 C 0.401 3.599 7 O -0.438 6.438 8 N -0.311 5.311 9 C 0.138 3.862 10 C -0.190 4.190 11 C -0.024 4.024 12 C -0.157 4.157 13 C -0.033 4.033 14 C -0.090 4.090 15 N -0.138 5.138 16 N -0.050 5.050 17 C 0.316 3.684 18 O -0.595 6.595 19 O -0.600 6.600 20 H 0.093 0.907 21 H 0.077 0.923 22 H 0.063 0.937 23 H 0.221 0.779 24 H 0.105 0.895 25 H 0.086 0.914 26 H 0.237 0.763 27 H 0.250 0.750 28 H 0.191 0.809 29 H 0.171 0.829 30 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -3.445 -0.694 -20.945 21.237 hybrid contribution 0.105 0.287 0.058 0.311 sum -3.340 -0.407 -20.887 21.156 Atomic orbital electron populations 1.21441 0.92602 1.02299 1.00996 1.23009 0.95898 0.83782 0.97044 1.86296 1.26767 1.25953 1.97176 1.21983 0.99226 0.97118 0.81339 1.45345 1.54994 1.33034 1.03838 1.15885 0.80435 0.83339 0.80282 1.90902 1.41150 1.26745 1.84989 1.42596 1.57410 1.28341 1.02764 1.17575 0.99078 0.89366 0.80206 1.21119 1.04682 0.93144 1.00076 1.20942 0.89614 1.01134 0.90745 1.21633 1.10390 0.82871 1.00819 1.26559 0.88621 0.95449 0.92696 1.24729 1.01097 0.94022 0.89117 1.87852 0.98502 1.06706 1.20772 1.87967 1.20675 1.00928 0.95469 1.18501 0.80222 0.85623 0.84075 1.90675 1.46945 1.72247 1.49618 1.90675 1.67534 1.21089 1.80698 0.90708 0.92252 0.93698 0.77871 0.89499 0.91424 0.76287 0.75040 0.80917 0.82931 0.81938 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 90. 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 -0.12 -2.29 8.58 37.16 0.32 -1.98 16 2 C 0.05 1.06 0.97 -91.77 -0.09 0.97 16 3 O -0.56 -12.01 12.34 -55.08 -0.68 -12.69 16 4 C 0.13 2.50 4.69 -4.04 -0.02 2.48 16 5 N -0.72 -10.88 5.15 -65.23 -0.34 -11.21 16 6 C 0.70 10.21 8.33 -86.93 -0.72 9.48 16 7 O -0.56 -9.60 13.49 5.29 0.07 -9.53 16 8 N -0.67 -7.71 5.36 -12.63 -0.07 -7.78 16 9 C 0.24 2.70 6.64 -81.29 -0.54 2.16 16 10 C -0.16 -1.54 8.58 -39.97 -0.34 -1.88 16 11 C 0.00 0.00 9.83 -40.13 -0.39 -0.40 16 12 C -0.13 -0.83 10.27 -37.01 -0.38 -1.21 16 13 C 0.20 2.05 7.36 -79.58 -0.59 1.47 16 14 C 0.14 1.73 7.33 -79.31 -0.58 1.15 16 15 N -0.38 -5.43 18.95 35.14 0.67 -4.76 16 16 N -0.29 -3.68 19.05 34.97 0.67 -3.02 16 17 C 0.48 14.80 6.78 36.01 0.24 15.05 16 18 O -0.68 -23.19 17.26 -26.63 -0.46 -23.65 16 19 O -0.68 -22.82 17.66 -20.23 -0.36 -23.17 16 20 H 0.07 1.48 8.09 -51.93 -0.42 1.06 16 21 H 0.06 1.22 8.14 -51.93 -0.42 0.80 16 22 H 0.04 0.70 6.86 -51.93 -0.36 0.35 16 23 H 0.37 7.52 8.85 45.56 0.40 7.92 16 24 H 0.09 1.83 8.09 -51.93 -0.42 1.41 16 25 H 0.07 1.40 8.14 -51.92 -0.42 0.98 16 26 H 0.40 5.34 7.21 -40.82 -0.29 5.05 16 27 H 0.41 4.08 8.77 -40.82 -0.36 3.73 16 28 H 0.17 1.91 5.60 -52.49 -0.29 1.62 16 29 H 0.15 0.40 8.06 -52.49 -0.42 -0.02 16 30 H 0.16 0.55 8.06 -52.49 -0.42 0.13 16 LS Contribution 274.51 15.07 4.14 4.14 Total: -1.00 -38.49 274.51 -2.88 -41.37 By element: Atomic # 1 Polarization: 26.44 SS G_CDS: -3.43 Total: 23.01 kcal Atomic # 6 Polarization: 30.38 SS G_CDS: -3.09 Total: 27.29 kcal Atomic # 7 Polarization: -27.70 SS G_CDS: 0.93 Total: -26.78 kcal Atomic # 8 Polarization: -67.61 SS G_CDS: -1.43 Total: -69.04 kcal Total LS contribution 4.14 Total: 4.14 kcal Total: -38.49 -2.88 -41.37 kcal The number of atoms in the molecule is 30 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. REAL300013458588.mol2 31 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 47.644 kcal (2) G-P(sol) polarization free energy of solvation -38.489 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 9.155 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.884 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.373 kcal (6) G-S(sol) free energy of system = (1) + (5) 6.270 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.62 seconds