Wall clock time and date at job start Thu Jan 16 2020 23:50:25 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 1.21919 * 1 3 3 O 1.21921 * 120.00166 * 2 1 4 4 C 1.50700 * 119.99896 * 180.02562 * 2 1 3 5 5 O 1.42896 * 109.47265 * 359.97438 * 4 2 1 6 6 C 1.36000 * 116.99985 * 179.97438 * 5 4 2 7 7 C 1.38709 * 119.98041 * 0.28391 * 6 5 4 8 8 C 1.38109 * 120.01709 * 180.23092 * 7 6 5 9 9 C 1.38863 * 119.98193 * 359.48715 * 8 7 6 10 10 N 1.39941 * 120.02070 * 180.27779 * 9 8 7 11 11 C 1.46495 * 120.00086 * 180.02562 * 10 9 8 12 12 C 1.50703 * 109.47290 * 179.97438 * 11 10 9 13 13 C 1.38342 * 119.93843 * 269.72777 * 12 11 10 14 14 C 1.38396 * 120.24229 * 179.76648 * 13 12 11 15 15 C 1.37947 * 120.12347 * 0.50567 * 14 13 12 16 16 C 1.39419 * 119.87649 * 359.75067 * 15 14 13 17 Xx 1.56994 * 120.12229 * 179.97438 * 16 15 14 18 17 O 1.42001 * 120.00309 * 180.02562 * 17 16 15 19 18 O 1.42004 * 119.99866 * 0.02562 * 17 16 15 20 19 C 1.37997 * 119.93517 * 89.99726 * 12 11 10 21 20 C 1.38866 * 119.96096 * 0.25439 * 9 8 7 22 21 C 1.38109 * 119.97704 * 0.02562 * 21 9 8 23 22 H 1.09009 * 109.46655 * 239.99450 * 4 2 1 24 23 H 1.08999 * 109.47263 * 120.00051 * 4 2 1 25 24 H 1.07998 * 119.98839 * 359.97438 * 7 6 5 26 25 H 1.08002 * 120.01139 * 179.77132 * 8 7 6 27 26 H 0.97001 * 119.99664 * 0.02562 * 10 9 8 28 27 H 1.08999 * 109.47146 * 300.00393 * 11 10 9 29 28 H 1.09002 * 109.47180 * 59.99736 * 11 10 9 30 29 H 1.08005 * 119.88012 * 359.97438 * 13 12 11 31 30 H 1.08004 * 119.93574 * 180.23233 * 14 13 12 32 31 H 1.08003 * 120.06742 * 179.77116 * 15 14 13 33 32 H 0.96691 * 114.00090 * 179.97438 * 18 17 16 34 33 H 0.96707 * 113.99969 * 180.02562 * 19 17 16 35 34 H 1.07992 * 120.06759 * 359.96297 * 20 12 11 36 35 H 1.08000 * 120.00913 * 180.02562 * 21 9 8 37 36 H 1.08003 * 119.98457 * 180.02562 * 22 21 9 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 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0441 -2.3912 -0.0005 6 6 1.5639 -3.6480 -0.0015 7 6 2.9391 -3.8292 0.0034 8 6 3.4678 -5.1051 -0.0025 9 6 2.6223 -6.2067 -0.0025 10 7 3.1572 -7.4998 -0.0025 11 6 2.2648 -8.6616 -0.0031 12 6 3.0856 -9.9255 -0.0037 13 6 3.4569 -10.5071 -1.2027 14 6 4.2146 -11.6651 -1.2106 15 6 4.5951 -12.2516 -0.0215 16 6 4.2193 -11.6728 1.1899 17 8 4.2640 -11.7442 3.7790 18 8 5.4217 -13.5269 2.5416 19 6 3.4607 -10.5036 1.1919 20 6 1.2457 -6.0243 -0.0019 21 6 0.7187 -4.7477 -0.0019 22 1 2.5994 -1.3631 0.8894 23 1 2.5993 -1.3625 -0.8906 24 1 3.5965 -2.9724 0.0075 25 1 4.5386 -5.2461 -0.0024 26 1 4.1189 -7.6269 -0.0022 27 1 1.6356 -8.6369 0.8866 28 1 1.6363 -8.6366 -0.8933 29 1 3.1571 -10.0539 -2.1362 30 1 4.5049 -12.1129 -2.1496 31 1 5.1834 -13.1574 -0.0287 32 1 4.5742 -12.2238 4.5592 33 1 5.6368 -13.8599 3.4236 34 1 3.1672 -10.0509 2.1274 35 1 0.5874 -6.8804 -0.0015 36 1 -0.3519 -4.6057 -0.0011 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018329493.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:50:25 Heat of formation + Delta-G solvation = 6.910192 kcal Electronic energy + Delta-G solvation = -22718.650038 eV Core-core repulsion = 18790.002739 eV Total energy + Delta-G solvation = -3928.647298 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 2.97 seconds Orbital eigenvalues (eV) -40.64200 -39.64261 -37.86631 -36.63366 -35.20182 -32.50344 -32.35186 -32.25028 -31.74222 -31.65956 -30.85536 -28.57571 -27.15377 -25.61529 -23.46992 -22.91263 -21.82472 -21.05154 -18.08681 -17.88460 -17.61541 -16.95601 -16.55194 -16.14702 -15.37638 -15.15521 -14.87563 -14.76959 -14.58183 -14.25801 -14.14003 -14.03221 -13.74936 -13.46234 -13.32158 -13.09721 -13.03482 -12.96342 -12.36034 -12.08846 -11.97825 -11.71375 -10.54005 -10.51696 -10.43959 -10.38495 -10.27389 -10.17201 -9.27305 -9.22057 -8.79205 -7.74969 -7.61489 -7.21362 -6.95016 -5.58819 -2.37517 -0.12758 -0.02632 1.55585 1.89477 2.31977 3.26049 3.44033 3.58194 3.80677 3.96833 4.00579 4.09316 4.13620 4.36916 4.71657 4.80646 4.97190 5.06212 5.10803 5.11018 5.18095 5.31682 5.34619 5.44898 5.51077 5.58827 5.82441 6.01593 6.20552 6.24576 6.43207 6.52326 6.56905 6.75641 6.90735 7.18653 7.24774 7.36879 7.55156 8.22487 10.39382 10.82462 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.032661 B = 0.002498 C = 0.002430 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 857.098324 B =11204.773811 C =11518.039243 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.500 3.500 3 O -0.690 6.690 4 C -0.005 4.005 5 O -0.286 6.286 6 C 0.095 3.905 7 C -0.171 4.171 8 C -0.145 4.145 9 C 0.155 3.845 10 N -0.755 5.755 11 C 0.172 3.828 12 C -0.057 4.057 13 C -0.091 4.091 14 C -0.075 4.075 15 C -0.104 4.104 16 C 0.319 3.681 17 O -0.663 6.663 18 O -0.679 6.679 19 C -0.094 4.094 20 C -0.152 4.152 21 C -0.116 4.116 22 H 0.057 0.943 23 H 0.057 0.943 24 H 0.128 0.872 25 H 0.118 0.882 26 H 0.398 0.602 27 H 0.077 0.923 28 H 0.083 0.917 29 H 0.160 0.840 30 H 0.169 0.831 31 H 0.173 0.827 32 H 0.335 0.665 33 H 0.333 0.667 34 H 0.175 0.825 35 H 0.122 0.878 36 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.712 -30.979 -5.147 32.336 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 -0.585 6.585 2 C 0.334 3.666 3 O -0.607 6.607 4 C -0.082 4.082 5 O -0.198 6.198 6 C 0.047 3.953 7 C -0.191 4.191 8 C -0.167 4.167 9 C 0.057 3.943 10 N -0.391 5.391 11 C 0.048 3.952 12 C -0.058 4.058 13 C -0.109 4.109 14 C -0.093 4.093 15 C -0.122 4.122 16 C 0.308 3.692 17 O -0.492 6.492 18 O -0.508 6.508 19 C -0.112 4.112 20 C -0.174 4.174 21 C -0.135 4.135 22 H 0.075 0.925 23 H 0.075 0.925 24 H 0.146 0.854 25 H 0.136 0.864 26 H 0.232 0.768 27 H 0.095 0.905 28 H 0.101 0.899 29 H 0.178 0.822 30 H 0.187 0.813 31 H 0.190 0.810 32 H 0.170 0.830 33 H 0.168 0.832 34 H 0.192 0.808 35 H 0.140 0.860 36 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 6.693 -29.998 -6.424 31.399 hybrid contribution 1.675 -1.444 2.105 3.053 sum 8.368 -31.442 -4.319 32.822 Atomic orbital electron populations 1.90657 1.17501 1.89959 1.60420 1.17925 0.86682 0.84936 0.77061 1.90702 1.74206 1.32084 1.63708 1.24418 0.94389 0.89613 0.99821 1.86366 1.35413 1.10726 1.87261 1.19295 0.91674 0.86755 0.97592 1.21151 0.94478 0.97640 1.05800 1.20296 0.98556 0.90895 1.06982 1.17494 0.92360 0.83968 1.00462 1.44296 1.07465 1.01257 1.86115 1.20168 0.91261 0.80389 1.03426 1.19978 0.99479 0.97510 0.88846 1.21750 0.95367 0.94682 0.99084 1.21320 0.97564 0.95338 0.95060 1.21778 1.01296 1.03451 0.85671 1.28584 0.98105 0.87684 0.54805 1.93490 1.79005 1.50085 1.26669 1.93485 1.80062 1.52717 1.24548 1.21649 0.96350 0.92259 1.00925 1.20342 0.92687 0.96593 1.07808 1.20239 0.99808 0.89767 1.03735 0.92493 0.92490 0.85399 0.86427 0.76780 0.90510 0.89934 0.82230 0.81345 0.80994 0.82972 0.83205 0.80818 0.85994 0.85208 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -0.67 -24.79 17.40 -26.62 -0.46 -25.25 16 2 C 0.50 16.92 8.13 36.01 0.29 17.21 16 3 O -0.69 -24.97 18.00 -20.23 -0.36 -25.34 16 4 C 0.00 -0.12 5.30 36.01 0.19 0.07 16 5 O -0.29 -7.19 9.67 -39.59 -0.38 -7.57 16 6 C 0.09 1.87 6.69 -39.24 -0.26 1.60 16 7 C -0.17 -2.89 9.03 -39.45 -0.36 -3.25 16 8 C -0.15 -1.94 9.89 -39.40 -0.39 -2.33 16 9 C 0.16 1.81 6.66 -83.69 -0.56 1.26 16 10 N -0.76 -5.73 5.73 -59.76 -0.34 -6.08 16 11 C 0.17 0.85 5.04 -5.19 -0.03 0.83 16 12 C -0.06 -0.22 5.24 -104.67 -0.55 -0.76 16 13 C -0.09 -0.15 9.70 -39.48 -0.38 -0.54 16 14 C -0.08 -0.10 10.03 -39.63 -0.40 -0.50 16 15 C -0.10 -0.46 9.75 -39.25 -0.38 -0.84 16 16 C 0.32 2.51 9.80 -38.72 -0.38 2.13 16 17 O -0.66 -10.09 17.25 -57.73 -1.00 -11.09 16 18 O -0.68 -9.94 17.25 -57.73 -1.00 -10.94 16 19 C -0.09 -0.57 9.40 -39.25 -0.37 -0.94 16 20 C -0.15 -1.91 9.31 -39.40 -0.37 -2.27 16 21 C -0.12 -1.90 9.98 -39.46 -0.39 -2.29 16 22 H 0.06 1.36 7.65 -51.92 -0.40 0.96 16 23 H 0.06 1.35 7.67 -51.93 -0.40 0.96 16 24 H 0.13 2.15 6.29 -52.49 -0.33 1.82 16 25 H 0.12 1.28 8.06 -52.49 -0.42 0.86 16 26 H 0.40 2.57 8.48 -40.82 -0.35 2.22 16 27 H 0.08 0.40 7.89 -51.93 -0.41 -0.01 16 28 H 0.08 0.32 7.89 -51.93 -0.41 -0.09 16 29 H 0.16 -0.03 8.06 -52.48 -0.42 -0.46 16 30 H 0.17 -0.29 8.06 -52.48 -0.42 -0.72 16 31 H 0.17 0.75 7.77 -52.48 -0.41 0.34 16 32 H 0.34 4.17 8.90 45.56 0.41 4.58 16 33 H 0.33 4.02 8.90 45.56 0.41 4.43 16 34 H 0.17 1.25 7.77 -52.49 -0.41 0.84 16 35 H 0.12 1.15 6.73 -52.49 -0.35 0.79 16 36 H 0.13 2.04 8.06 -52.48 -0.42 1.62 16 LS Contribution 327.42 15.07 4.93 4.93 Total: -1.00 -46.53 327.42 -7.28 -53.81 By element: Atomic # 1 Polarization: 22.48 SS G_CDS: -4.34 Total: 18.14 kcal Atomic # 6 Polarization: 13.71 SS G_CDS: -4.33 Total: 9.38 kcal Atomic # 7 Polarization: -5.73 SS G_CDS: -0.34 Total: -6.08 kcal Atomic # 8 Polarization: -76.99 SS G_CDS: -3.20 Total: -80.19 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -46.53 -7.28 -53.81 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. REAL300018329493.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 60.719 kcal (2) G-P(sol) polarization free energy of solvation -46.530 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 14.190 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.279 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.809 kcal (6) G-S(sol) free energy of system = (1) + (5) 6.910 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.97 seconds