Wall clock time and date at job start Mon Jan 13 2020 20:21:40 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 1.21565 * 1 3 3 N 1.34780 * 119.99679 * 2 1 4 4 C 1.39664 * 120.00031 * 355.36076 * 3 2 1 5 5 C 1.38695 * 120.12716 * 34.99693 * 4 3 2 6 6 C 1.38296 * 120.03047 * 179.77173 * 5 4 3 7 7 Cl 1.73592 * 119.85703 * 180.27355 * 6 5 4 8 8 C 1.38486 * 120.28337 * 0.50325 * 6 5 4 9 9 C 1.38041 * 120.25270 * 359.74914 * 8 6 5 10 10 C 1.39205 * 119.96896 * 359.97438 * 9 8 6 11 11 C 1.48394 * 120.14119 * 179.97438 * 10 9 8 12 12 N 1.32881 * 126.66343 * 179.71206 * 11 10 9 13 13 N 1.28932 * 107.54475 * 179.87627 * 12 11 10 14 14 N 1.28733 * 109.11668 * 0.39057 * 13 12 11 15 15 N 1.28921 * 109.11796 * 359.75711 * 14 13 12 16 16 C 1.47824 * 120.00499 * 180.02562 * 2 1 3 17 17 C 1.39691 * 120.12979 * 180.02562 * 16 2 1 18 18 C 1.38100 * 120.23056 * 179.74656 * 17 16 2 19 19 C 1.38106 * 120.26882 * 359.97438 * 18 17 16 20 20 C 1.50575 * 132.24300 * 179.97438 * 19 18 17 21 21 O 1.42644 * 109.36893 * 180.02562 * 20 19 18 22 Xx 1.42087 * 108.82770 * 359.97438 * 21 20 19 23 22 O 1.42001 * 126.47577 * 179.97438 * 22 21 20 24 23 C 1.39641 * 119.89863 * 359.97438 * 19 18 17 25 24 C 1.38801 * 120.25797 * 0.02562 * 24 19 18 26 25 H 0.97001 * 120.00066 * 175.36310 * 3 2 1 27 26 H 1.07998 * 119.98685 * 359.97438 * 5 4 3 28 27 H 1.07995 * 119.86662 * 179.72608 * 8 6 5 29 28 H 1.08002 * 120.01776 * 180.02562 * 9 8 6 30 29 H 1.08008 * 119.88635 * 359.72387 * 17 16 2 31 30 H 1.07999 * 119.86887 * 179.97438 * 18 17 16 32 31 H 1.08997 * 109.50165 * 299.98848 * 20 19 18 33 32 H 1.09003 * 109.50206 * 60.05652 * 20 19 18 34 33 H 0.96705 * 113.99966 * 359.97438 * 23 22 21 35 34 H 1.07998 * 120.19881 * 179.97438 * 25 24 19 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 1.2156 0.0000 0.0000 3 7 1.8895 1.1673 0.0000 4 6 1.1945 2.3748 -0.0978 5 6 -0.0497 2.5123 0.4994 6 6 -0.7340 3.7104 0.4053 7 17 -2.2878 3.8798 1.1606 8 6 -0.1871 4.7740 -0.2929 9 6 1.0481 4.6483 -0.8963 10 6 1.7486 3.4490 -0.8033 11 6 3.0765 3.3095 -1.4509 12 7 3.8553 2.2329 -1.4403 13 7 4.9169 2.5145 -2.1156 14 7 4.8367 3.7269 -2.5410 15 7 3.7203 4.2389 -2.1493 16 6 1.9549 -1.2801 -0.0006 17 6 3.3518 -1.2832 0.0000 18 6 4.0445 -2.4779 0.0047 19 6 3.3618 -3.6784 0.0095 20 6 3.8304 -5.1094 0.0147 21 8 2.6987 -5.9777 0.0178 22 8 0.1806 -5.6722 0.0169 23 6 1.9654 -3.6850 0.0101 24 6 1.2603 -2.4895 0.0053 25 1 2.8571 1.1687 0.0679 26 1 -0.4829 1.6844 1.0410 27 1 -0.7293 5.7051 -0.3659 28 1 1.4712 5.4804 -1.4395 29 1 3.8920 -0.3479 -0.0037 30 1 5.1245 -2.4734 0.0047 31 1 4.4313 -5.2987 -0.8747 32 1 4.4314 -5.2922 0.9055 33 1 0.1107 -6.6367 0.0193 34 1 0.1803 -2.4957 0.0054 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019922056.mol2 35 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 20:21:40 Heat of formation + Delta-G solvation = 191.614573 kcal Electronic energy + Delta-G solvation = -27915.530163 eV Core-core repulsion = 23497.848634 eV Total energy + Delta-G solvation = -4417.681530 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.061 amu Computer time = 3.31 seconds Orbital eigenvalues (eV) -41.55375 -40.96575 -39.64963 -38.28453 -36.39330 -35.23746 -34.75270 -32.29718 -31.92397 -31.80844 -31.30687 -31.02961 -29.62962 -28.40442 -26.41648 -23.63735 -23.22008 -22.97270 -22.15905 -20.78572 -20.21012 -20.18965 -18.25540 -17.40628 -16.39348 -16.11085 -15.83318 -15.52482 -15.19792 -15.10634 -14.78350 -14.66651 -14.55962 -14.52373 -14.18478 -13.65026 -13.56062 -13.35962 -13.16796 -12.96223 -12.71650 -12.06621 -11.88194 -11.80071 -11.46025 -10.88928 -10.73030 -10.63038 -10.26435 -10.11954 -10.01826 -9.92275 -9.43052 -9.29986 -9.16562 -9.00086 -8.89215 -8.83994 -8.28777 -7.42218 -5.80326 -2.18841 -0.06090 0.35086 1.17057 1.44199 2.23748 2.28507 2.85707 3.13130 3.57362 3.73703 3.82460 4.08705 4.19145 4.23947 4.32405 4.42414 4.70319 4.86765 5.06314 5.08966 5.20464 5.26908 5.28722 5.36662 5.42230 5.48282 5.52955 5.56731 5.76186 5.97158 6.17820 6.24521 6.28719 6.43119 6.50373 6.97326 7.06470 7.16287 7.32520 7.50307 7.59936 7.96488 8.09610 10.85074 Molecular weight = 343.06amu Principal moments of inertia in cm(-1) A = 0.010216 B = 0.003778 C = 0.002816 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2740.211392 B = 7408.729386 C = 9942.211523 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.516 6.516 2 C 0.562 3.438 3 N -0.635 5.635 4 C 0.161 3.839 5 C -0.112 4.112 6 C -0.030 4.030 7 Cl -0.078 7.078 8 C -0.119 4.119 9 C -0.075 4.075 10 C 0.028 3.972 11 C 0.085 3.915 12 N -0.389 5.389 13 N -0.180 5.180 14 N -0.180 5.180 15 N -0.360 5.360 16 C -0.091 4.091 17 C -0.055 4.055 18 C -0.098 4.098 19 C -0.052 4.052 20 C 0.087 3.913 21 O -0.452 6.452 22 O -0.562 6.562 23 C 0.249 3.751 24 C -0.068 4.068 25 H 0.428 0.572 26 H 0.150 0.850 27 H 0.134 0.866 28 H 0.145 0.855 29 H 0.167 0.833 30 H 0.173 0.827 31 H 0.076 0.924 32 H 0.075 0.925 33 H 0.352 0.648 34 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.549 -4.722 7.532 9.572 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 -0.393 6.393 2 C 0.349 3.651 3 N -0.284 5.284 4 C 0.064 3.936 5 C -0.133 4.133 6 C -0.058 4.058 7 Cl -0.049 7.049 8 C -0.138 4.138 9 C -0.096 4.096 10 C 0.022 3.978 11 C -0.193 4.193 12 N -0.256 5.256 13 N -0.171 5.171 14 N -0.172 5.172 15 N -0.224 5.224 16 C -0.094 4.094 17 C -0.073 4.073 18 C -0.116 4.116 19 C -0.053 4.053 20 C 0.006 3.994 21 O -0.393 6.393 22 O -0.395 6.395 23 C 0.235 3.765 24 C -0.086 4.086 25 H 0.273 0.727 26 H 0.168 0.832 27 H 0.152 0.848 28 H 0.163 0.837 29 H 0.184 0.816 30 H 0.191 0.809 31 H 0.094 0.906 32 H 0.092 0.908 33 H 0.188 0.812 34 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges -3.513 -4.346 7.068 9.011 hybrid contribution -0.735 -0.990 0.271 1.263 sum -4.248 -5.336 7.339 10.019 Atomic orbital electron populations 1.90814 1.12768 1.86971 1.48760 1.17806 0.87049 0.83111 0.77149 1.43388 1.12539 1.02860 1.69618 1.17305 0.92856 0.85460 0.97982 1.20935 0.94222 0.97185 1.00913 1.20614 0.88391 0.95563 1.01214 1.98340 1.27755 1.97865 1.80935 1.20927 0.96011 0.98191 0.98714 1.20989 0.93093 0.96993 0.98492 1.17563 0.91588 0.93369 0.95233 1.23538 0.97531 0.91372 1.06843 1.74302 1.02339 1.26861 1.22053 1.77918 1.16361 1.10517 1.12275 1.78009 1.13040 1.04067 1.22058 1.74924 1.03158 1.29262 1.15098 1.19657 0.93083 0.90479 1.06228 1.21965 0.92662 1.00454 0.92201 1.21072 1.01903 0.88238 1.00365 1.23507 0.86404 0.98221 0.97215 1.20713 0.92902 0.84449 1.01364 1.94954 1.19059 1.28049 1.97227 1.93529 1.21003 1.24970 1.99986 1.30394 0.79690 0.58872 1.07565 1.21520 1.05135 0.85423 0.96547 0.72731 0.83212 0.84788 0.83738 0.81568 0.80931 0.90647 0.90768 0.81195 0.80359 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 53. 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 -0.52 -8.85 13.77 5.31 0.07 -8.78 16 2 C 0.56 8.54 7.62 -12.34 -0.09 8.44 16 3 N -0.64 -10.39 4.68 -10.56 -0.05 -10.44 16 4 C 0.16 2.88 6.30 -83.48 -0.53 2.35 16 5 C -0.11 -1.82 8.47 -39.39 -0.33 -2.16 16 6 C -0.03 -0.45 6.32 -39.47 -0.25 -0.70 16 7 Cl -0.08 -1.03 28.94 -51.86 -1.50 -2.53 16 8 C -0.12 -1.73 9.81 -39.56 -0.39 -2.12 16 9 C -0.07 -1.28 9.69 -39.29 -0.38 -1.66 16 10 C 0.03 0.56 5.89 -104.71 -0.62 -0.06 16 11 C 0.08 2.02 7.88 -156.42 -1.23 0.79 16 12 N -0.39 -9.25 9.74 32.13 0.31 -8.94 16 13 N -0.18 -4.73 13.45 60.35 0.81 -3.92 16 14 N -0.18 -4.96 13.45 60.35 0.81 -4.15 16 15 N -0.36 -9.43 12.15 32.13 0.39 -9.04 16 16 C -0.09 -1.11 5.87 -104.98 -0.62 -1.73 16 17 C -0.05 -0.56 9.53 -39.09 -0.37 -0.93 16 18 C -0.10 -0.81 10.02 -39.68 -0.40 -1.21 16 19 C -0.05 -0.53 6.31 -104.21 -0.66 -1.19 16 20 C 0.09 0.97 7.74 35.94 0.28 1.25 16 21 O -0.45 -7.34 15.05 -56.57 -0.85 -8.19 16 22 O -0.56 -9.53 18.54 -56.57 -1.05 -10.58 16 23 C 0.25 3.13 10.26 -38.85 -0.40 2.73 16 24 C -0.07 -0.81 9.64 -38.92 -0.38 -1.19 16 25 H 0.43 6.90 4.53 -40.82 -0.19 6.72 16 26 H 0.15 2.42 6.21 -52.49 -0.33 2.09 16 27 H 0.13 1.57 8.06 -52.49 -0.42 1.15 16 28 H 0.14 2.43 7.88 -52.49 -0.41 2.02 16 29 H 0.17 1.75 6.40 -52.48 -0.34 1.41 16 30 H 0.17 0.89 8.06 -52.49 -0.42 0.47 16 31 H 0.08 0.72 8.14 -51.93 -0.42 0.29 16 32 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 33 H 0.35 4.73 9.30 45.56 0.42 5.15 16 34 H 0.18 2.14 7.65 -52.49 -0.40 1.74 16 LS Contribution 325.53 15.07 4.91 4.91 Total: -1.00 -32.31 325.53 -5.44 -37.74 By element: Atomic # 1 Polarization: 24.23 SS G_CDS: -2.93 Total: 21.30 kcal Atomic # 6 Polarization: 8.98 SS G_CDS: -6.36 Total: 2.61 kcal Atomic # 7 Polarization: -38.76 SS G_CDS: 2.28 Total: -36.49 kcal Atomic # 8 Polarization: -25.72 SS G_CDS: -1.83 Total: -27.55 kcal Atomic # 17 Polarization: -1.03 SS G_CDS: -1.50 Total: -2.53 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -32.31 -5.44 -37.74 kcal The number of atoms in the molecule is 34 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. REAL300019922056.mol2 35 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 229.356 kcal (2) G-P(sol) polarization free energy of solvation -32.306 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.050 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.435 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.741 kcal (6) G-S(sol) free energy of system = (1) + (5) 191.615 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.31 seconds