Wall clock time and date at job start Mon Jan 13 2020 19:09:22 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 1.21585 * 1 3 3 N 1.34776 * 120.00334 * 2 1 4 4 C 1.39180 * 119.99722 * 355.52460 * 3 2 1 5 5 C 1.35169 * 120.01278 * 30.28882 * 4 3 2 6 6 C 1.40116 * 122.27947 * 179.82238 * 5 4 3 7 7 C 1.34674 * 122.50850 * 0.44471 * 6 5 4 8 8 C 1.47645 * 120.35204 * 359.78874 * 7 6 5 9 9 C 1.48115 * 117.49642 * 0.02562 * 8 7 6 10 10 N 1.32250 * 116.67429 * 179.97438 * 9 8 7 11 Xx 1.67123 * 100.49955 * 359.97438 * 10 9 8 12 11 N 1.32736 * 125.97080 * 180.02562 * 8 7 6 13 12 N 1.34780 * 119.99608 * 179.97438 * 2 1 3 14 13 C 1.46930 * 120.62713 * 185.16437 * 13 2 1 15 14 C 1.53192 * 108.77737 * 126.41477 * 14 13 2 16 15 C 1.53110 * 109.32815 * 54.63544 * 15 14 13 17 16 C 1.53042 * 109.50113 * 298.65510 * 16 15 14 18 17 C 1.46919 * 120.63543 * 5.18859 * 13 2 1 19 18 C 1.53005 * 109.58597 * 353.37149 * 18 13 2 20 19 C 1.50705 * 109.46963 * 79.40670 * 19 18 13 21 20 N 1.32100 * 126.53356 * 272.96649 * 20 19 18 22 21 N 1.28948 * 107.63771 * 179.86934 * 21 20 19 23 22 N 1.28779 * 108.89223 * 0.40144 * 22 21 20 24 23 N 1.28944 * 108.89741 * 359.74512 * 23 22 21 25 24 H 0.96994 * 119.99914 * 175.52510 * 3 2 1 26 25 H 1.08007 * 118.85486 * 0.02562 * 5 4 3 27 26 H 1.07998 * 118.74362 * 180.22767 * 6 5 4 28 27 H 1.07997 * 119.82406 * 179.80862 * 7 6 5 29 28 H 1.09003 * 109.58823 * 246.20296 * 14 13 2 30 29 H 1.08997 * 109.58927 * 6.62792 * 14 13 2 31 30 H 1.09001 * 109.49908 * 174.58633 * 15 14 13 32 31 H 1.09000 * 109.49575 * 294.65057 * 15 14 13 33 32 H 1.08996 * 109.50243 * 178.63769 * 16 15 14 34 33 H 1.08999 * 109.45043 * 58.65162 * 16 15 14 35 34 H 1.09000 * 109.50313 * 301.38286 * 17 16 15 36 35 H 1.09001 * 109.49515 * 181.31474 * 17 16 15 37 36 H 1.09004 * 109.70489 * 113.72496 * 18 13 2 38 37 H 1.08992 * 109.47125 * 199.40884 * 19 18 13 39 38 H 1.09005 * 109.46817 * 319.41214 * 19 18 13 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 1.2158 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1971 2.3707 -0.0941 5 6 -0.0532 2.4722 0.4094 6 6 -0.7919 3.6611 0.3440 7 6 -0.3125 4.7804 -0.2313 8 6 1.0405 4.7948 -0.8222 9 6 1.8299 3.5434 -0.7540 10 7 3.0391 3.5743 -1.2886 11 7 1.6218 5.8311 -1.4139 12 7 1.8897 -1.1673 0.0005 13 6 3.3544 -1.1860 0.1143 14 6 3.7471 -2.1043 1.2759 15 6 3.1151 -3.4833 1.0677 16 6 1.5907 -3.3494 1.0509 17 6 1.1736 -2.4451 -0.1132 18 6 -0.3347 -2.1950 -0.0535 19 6 -0.8179 -1.7152 -1.3980 20 7 -0.8409 -0.4654 -1.8252 21 7 -1.3196 -0.4705 -3.0225 22 7 -1.6038 -1.6823 -3.3527 23 7 -1.3045 -2.4637 -2.3717 24 1 2.8575 1.1684 0.0655 25 1 -0.4970 1.6079 0.8812 26 1 -1.7850 3.6794 0.7681 27 1 -0.9208 5.6723 -0.2603 28 1 3.7882 -1.5627 -0.8120 29 1 3.7189 -0.1770 0.3070 30 1 4.8320 -2.2031 1.3109 31 1 3.3901 -1.6780 2.2134 32 1 3.4124 -4.1462 1.8801 33 1 3.4537 -3.8981 0.1183 34 1 1.2535 -2.9116 1.9905 35 1 1.1403 -4.3341 0.9260 36 1 1.4272 -2.9256 -1.0582 37 1 -0.8465 -3.1212 0.2072 38 1 -0.5477 -1.4373 0.7007 RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300020232020.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:09:22 Heat of formation + Delta-G solvation = 295.905823 kcal Electronic energy + Delta-G solvation = -28603.605899 eV Core-core repulsion = 24639.290765 eV Total energy + Delta-G solvation = -3964.315134 eV No. of doubly occupied orbitals = 59 Molecular weight (most abundant/longest-lived isotopes) = 311.142 amu Computer time = 4.05 seconds Orbital eigenvalues (eV) -41.07406 -40.47500 -38.90201 -37.28171 -35.28121 -34.00493 -32.95402 -32.69276 -31.24339 -30.13864 -29.56823 -28.34082 -26.46446 -25.31637 -24.48379 -22.71959 -21.76902 -20.91105 -20.42987 -20.24646 -19.16310 -19.11674 -17.84181 -16.69211 -15.72751 -15.70487 -15.37119 -14.90885 -14.65286 -14.24299 -13.97067 -13.78273 -13.70870 -13.65300 -13.34753 -13.08091 -12.87230 -12.65400 -12.33320 -12.14491 -11.79661 -11.64463 -11.45901 -11.17866 -11.01774 -10.76487 -10.70568 -10.66668 -10.49496 -9.85866 -9.47445 -8.69723 -8.46140 -8.27076 -7.93861 -7.89595 -7.71290 -7.54489 -7.25553 -1.58202 -0.09795 1.80696 2.07154 2.58601 3.39128 3.65782 3.78873 4.00091 4.52373 4.59964 4.65419 4.67747 4.79083 4.89463 4.92388 5.10908 5.16864 5.24533 5.30294 5.38252 5.55512 5.65103 5.73834 5.76553 5.81511 5.90991 6.00447 6.01721 6.07843 6.13493 6.23727 6.26729 6.31740 6.44544 6.52652 6.60147 6.74208 6.93625 7.00425 7.13478 7.94566 8.04137 8.37733 8.52290 8.85689 9.13460 11.76368 Molecular weight = 311.14amu Principal moments of inertia in cm(-1) A = 0.013062 B = 0.006270 C = 0.004807 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2143.129670 B = 4464.359337 C = 5823.108195 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.465 6.465 2 C 0.685 3.315 3 N -0.669 5.669 4 C 0.240 3.760 5 C -0.134 4.134 6 C -0.006 4.006 7 C -0.129 4.129 8 C 0.194 3.806 9 C 0.156 3.844 10 N -0.382 5.382 11 N -0.322 5.322 12 N -0.618 5.618 13 C 0.111 3.889 14 C -0.132 4.132 15 C -0.119 4.119 16 C -0.129 4.129 17 C 0.176 3.824 18 C -0.014 4.014 19 C 0.063 3.937 20 N -0.338 5.338 21 N -0.220 5.220 22 N -0.212 5.212 23 N -0.405 5.405 24 H 0.401 0.599 25 H 0.174 0.826 26 H 0.149 0.851 27 H 0.160 0.840 28 H 0.066 0.934 29 H 0.070 0.930 30 H 0.072 0.928 31 H 0.068 0.932 32 H 0.064 0.936 33 H 0.063 0.937 34 H 0.068 0.932 35 H 0.076 0.924 36 H 0.068 0.932 37 H 0.056 0.944 38 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.821 2.218 15.979 17.928 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 -0.332 6.332 2 C 0.387 3.613 3 N -0.317 5.317 4 C 0.134 3.866 5 C -0.162 4.162 6 C -0.030 4.030 7 C -0.155 4.155 8 C -0.035 4.035 9 C -0.078 4.078 10 N -0.140 5.140 11 N -0.079 5.079 12 N -0.357 5.357 13 C -0.013 4.013 14 C -0.170 4.170 15 C -0.156 4.156 16 C -0.168 4.168 17 C 0.072 3.928 18 C -0.054 4.054 19 C -0.219 4.219 20 N -0.203 5.203 21 N -0.212 5.212 22 N -0.203 5.203 23 N -0.270 5.270 24 H 0.239 0.761 25 H 0.191 0.809 26 H 0.166 0.834 27 H 0.177 0.823 28 H 0.085 0.915 29 H 0.088 0.912 30 H 0.090 0.910 31 H 0.087 0.913 32 H 0.083 0.917 33 H 0.082 0.918 34 H 0.087 0.913 35 H 0.095 0.905 36 H 0.086 0.914 37 H 0.075 0.925 38 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges 8.670 3.678 13.630 16.567 hybrid contribution 0.375 -0.703 0.678 1.047 sum 9.045 2.975 14.308 17.187 Atomic orbital electron populations 1.91103 1.09548 1.83074 1.49429 1.15920 0.85683 0.79628 0.80069 1.42907 1.10497 1.03192 1.75080 1.17492 0.93592 0.81923 0.93617 1.21110 0.93402 0.99463 1.02212 1.20930 0.99294 0.90682 0.92071 1.21622 0.85149 1.01397 1.07310 1.26293 0.91773 0.93247 0.92150 1.25183 0.93011 0.91750 0.97857 1.87758 1.07144 1.10729 1.08339 1.87908 1.15285 0.95692 1.09049 1.47075 1.05812 1.04794 1.77978 1.21594 0.81068 0.99685 0.98989 1.21910 1.00436 0.96139 0.98504 1.21518 0.95711 0.96402 1.02004 1.22015 0.95569 1.00097 0.99093 1.21185 0.92998 0.81191 0.97427 1.20131 0.90636 1.00250 0.94416 1.24939 1.09428 0.89411 0.98105 1.74879 1.19606 1.21114 1.04671 1.78002 1.18050 1.16803 1.08379 1.77878 1.22636 0.97425 1.22381 1.74574 1.20286 1.31806 1.00369 0.76118 0.80950 0.83375 0.82262 0.91525 0.91174 0.90979 0.91337 0.91748 0.91813 0.91301 0.90511 0.91443 0.92537 0.86994 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 75. 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 -0.46 -9.55 5.44 5.29 0.03 -9.52 16 2 C 0.68 12.03 7.54 -86.92 -0.66 11.37 16 3 N -0.67 -10.18 5.25 -12.63 -0.07 -10.25 16 4 C 0.24 3.71 6.59 -81.29 -0.54 3.17 16 5 C -0.13 -1.88 8.60 -39.97 -0.34 -2.22 16 6 C -0.01 -0.06 9.83 -40.14 -0.39 -0.46 16 7 C -0.13 -1.41 10.27 -37.00 -0.38 -1.79 16 8 C 0.19 2.90 7.36 -79.58 -0.59 2.32 16 9 C 0.16 2.55 7.34 -79.31 -0.58 1.97 16 10 N -0.38 -6.91 19.00 35.14 0.67 -6.25 16 11 N -0.32 -5.36 19.05 34.97 0.67 -4.69 16 12 N -0.62 -9.64 2.97 -170.90 -0.51 -10.15 16 13 C 0.11 1.27 6.39 -3.71 -0.02 1.25 16 14 C -0.13 -1.19 6.08 -26.57 -0.16 -1.35 16 15 C -0.12 -1.16 5.89 -26.65 -0.16 -1.31 16 16 C -0.13 -1.55 5.28 -26.61 -0.14 -1.69 16 17 C 0.18 2.95 2.90 -67.60 -0.20 2.76 16 18 C -0.01 -0.29 4.90 -27.88 -0.14 -0.42 16 19 C 0.06 1.73 6.90 -156.72 -1.08 0.65 16 20 N -0.34 -9.88 8.85 32.44 0.29 -9.60 16 21 N -0.22 -7.13 13.47 60.35 0.81 -6.32 16 22 N -0.21 -6.94 13.47 60.35 0.81 -6.13 16 23 N -0.40 -12.43 12.43 32.44 0.40 -12.02 16 24 H 0.40 5.24 6.31 -40.82 -0.26 4.98 16 25 H 0.17 2.60 5.66 -52.48 -0.30 2.31 16 26 H 0.15 1.10 8.06 -52.49 -0.42 0.68 16 27 H 0.16 1.25 8.06 -52.49 -0.42 0.83 16 28 H 0.07 0.80 8.14 -51.93 -0.42 0.37 16 29 H 0.07 0.70 5.65 -51.93 -0.29 0.40 16 30 H 0.07 0.52 8.14 -51.93 -0.42 0.10 16 31 H 0.07 0.61 8.14 -51.93 -0.42 0.18 16 32 H 0.06 0.53 8.14 -51.93 -0.42 0.10 16 33 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 34 H 0.07 0.79 8.14 -51.93 -0.42 0.36 16 35 H 0.08 0.88 8.14 -51.93 -0.42 0.46 16 36 H 0.07 1.31 8.00 -51.93 -0.42 0.90 16 37 H 0.06 1.10 8.01 -51.93 -0.42 0.68 16 38 H 0.11 2.25 5.48 -54.28 -0.30 1.96 16 LS Contribution 308.01 15.07 4.64 4.64 Total: -1.00 -38.10 308.01 -3.41 -41.51 By element: Atomic # 1 Polarization: 20.31 SS G_CDS: -5.78 Total: 14.53 kcal Atomic # 6 Polarization: 19.61 SS G_CDS: -5.37 Total: 14.23 kcal Atomic # 7 Polarization: -68.47 SS G_CDS: 3.08 Total: -65.40 kcal Atomic # 8 Polarization: -9.55 SS G_CDS: 0.03 Total: -9.52 kcal Total LS contribution 4.64 Total: 4.64 kcal Total: -38.10 -3.41 -41.51 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. REAL300020232020.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 337.412 kcal (2) G-P(sol) polarization free energy of solvation -38.096 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.316 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.411 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.507 kcal (6) G-S(sol) free energy of system = (1) + (5) 295.906 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.05 seconds