Wall clock time and date at job start Mon Jan 13 2020 18:49:29 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 1.52998 * 1 3 3 C 1.53002 * 109.47056 * 2 1 4 4 N 1.46499 * 109.47060 * 295.00251 * 3 2 1 5 5 C 1.46503 * 119.99762 * 269.99746 * 4 3 2 6 6 C 1.34774 * 119.99776 * 90.00022 * 4 3 2 7 7 O 1.21555 * 120.00286 * 4.69654 * 6 4 3 8 8 C 1.47792 * 119.99740 * 184.69311 * 6 4 3 9 9 C 1.39297 * 120.09481 * 311.46386 * 8 6 4 10 10 C 1.39150 * 119.74222 * 179.97438 * 9 8 6 11 Xx 1.56995 * 120.02865 * 179.97438 * 10 9 8 12 11 O 1.41998 * 120.00231 * 0.02562 * 11 10 9 13 12 O 1.42004 * 119.99855 * 179.72420 * 11 10 9 14 13 C 1.39545 * 119.93606 * 0.26091 * 10 9 8 15 14 C 1.38004 * 120.19462 * 359.50398 * 14 10 9 16 15 C 1.38276 * 120.25673 * 0.47425 * 15 14 10 17 16 Cl 1.73599 * 119.97304 * 179.76172 * 16 15 14 18 17 C 1.50701 * 109.47123 * 120.00206 * 2 1 3 19 18 N 1.32103 * 126.53696 * 299.68334 * 18 2 1 20 19 N 1.28940 * 107.64234 * 179.87479 * 19 18 2 21 20 N 1.28788 * 108.89153 * 0.39875 * 20 19 18 22 21 N 1.28941 * 108.89339 * 359.74886 * 21 20 19 23 22 H 1.09002 * 109.46837 * 180.02562 * 1 2 3 24 23 H 1.09001 * 109.47291 * 299.99467 * 1 2 3 25 24 H 1.08997 * 109.47638 * 59.99945 * 1 2 3 26 25 H 1.09005 * 109.47059 * 240.00111 * 2 1 3 27 26 H 1.09001 * 109.46635 * 175.00226 * 3 2 1 28 27 H 1.09004 * 109.46774 * 55.00258 * 3 2 1 29 28 H 1.09000 * 109.46943 * 264.78986 * 5 4 3 30 29 H 1.08994 * 109.47338 * 24.79189 * 5 4 3 31 30 H 1.09002 * 109.46708 * 144.79143 * 5 4 3 32 31 H 1.08002 * 120.12841 * 0.02562 * 9 8 6 33 32 H 0.96705 * 113.99973 * 179.97438 * 12 11 10 34 33 H 0.96699 * 114.00322 * 179.97438 * 13 11 10 35 34 H 1.08003 * 119.90110 * 179.74645 * 14 10 9 36 35 H 1.08002 * 119.87240 * 180.23771 * 15 14 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 6 2.0400 1.4425 0.0000 4 7 1.6523 2.0975 -1.2518 5 6 2.5427 2.0417 -2.4139 6 6 0.4767 2.7514 -1.3342 7 8 -0.2227 2.8711 -0.3473 8 6 0.0380 3.3229 -2.6246 9 6 0.9147 4.0995 -3.3787 10 6 0.4942 4.6336 -4.5928 11 8 2.7951 5.7580 -4.9827 12 8 1.0486 6.0501 -6.6896 13 6 -0.8035 4.3942 -5.0467 14 6 -1.6684 3.6205 -4.2998 15 6 -1.2587 3.0854 -3.0924 16 17 -2.3548 2.1183 -2.1559 17 6 2.0323 -0.7105 1.2304 18 7 1.7989 -0.3703 2.4854 19 7 2.3983 -1.2266 3.2404 20 7 3.0051 -2.0853 2.4967 21 7 2.7948 -1.7888 1.2596 22 1 -0.3633 -1.0277 0.0005 23 1 -0.3634 0.5137 0.8900 24 1 -0.3634 0.5138 -0.8899 25 1 1.8933 -0.5138 -0.8900 26 1 3.1263 1.4437 0.0895 27 1 1.6053 1.9815 0.8419 28 1 3.1597 2.9398 -2.4422 29 1 3.1832 1.1630 -2.3391 30 1 1.9474 1.9810 -3.3250 31 1 1.9173 4.2856 -3.0228 32 1 3.3251 6.3069 -5.5768 33 1 1.7218 6.5757 -7.1430 34 1 -1.1307 4.8124 -5.9872 35 1 -2.6704 3.4353 -4.6579 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300019761294.mol2 36 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 18:49:29 Heat of formation + Delta-G solvation = 165.253413 kcal Electronic energy + Delta-G solvation = -25334.626831 eV Core-core repulsion = 21245.857660 eV Total energy + Delta-G solvation = -4088.769171 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.092 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -41.21297 -40.98823 -39.21748 -37.18881 -36.20811 -34.00543 -32.38754 -32.25167 -31.78397 -31.25884 -30.52190 -28.58339 -27.28369 -26.69509 -24.33966 -23.39236 -22.08709 -20.61377 -19.89727 -18.82881 -17.94331 -17.42858 -16.89718 -16.23931 -15.71133 -15.11920 -14.98940 -14.46044 -14.32994 -14.20132 -14.04765 -13.99860 -13.59934 -13.48556 -13.29371 -12.89669 -12.58089 -12.29022 -12.19766 -11.90762 -11.61183 -11.00283 -10.92231 -10.70740 -10.53385 -10.43813 -10.36192 -10.11880 -9.92857 -9.82566 -9.24555 -8.90637 -8.75256 -8.31819 -8.29508 -7.61195 -5.60148 -2.46330 -0.33941 -0.14033 1.30280 2.01204 2.43714 2.71921 3.41209 3.56743 3.73185 3.84693 4.26738 4.36457 4.56297 4.57882 4.65429 4.86400 4.91457 5.07905 5.14902 5.23186 5.33147 5.45313 5.52004 5.62791 5.95827 6.06333 6.20729 6.30143 6.41601 6.63104 6.87023 7.12038 7.15439 7.33839 7.54501 7.81602 8.03634 8.12090 8.63776 11.39691 Molecular weight = 311.09amu Principal moments of inertia in cm(-1) A = 0.018968 B = 0.004107 C = 0.003546 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1475.831652 B = 6815.731197 C = 7895.044932 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.128 4.128 2 C 0.015 3.985 3 C 0.128 3.872 4 N -0.597 5.597 5 C 0.064 3.936 6 C 0.556 3.444 7 O -0.486 6.486 8 C -0.073 4.073 9 C -0.076 4.076 10 C 0.310 3.690 11 O -0.649 6.649 12 O -0.664 6.664 13 C -0.080 4.080 14 C -0.072 4.072 15 C 0.004 3.996 16 Cl 0.005 6.995 17 C 0.059 3.941 18 N -0.381 5.381 19 N -0.199 5.199 20 N -0.199 5.199 21 N -0.390 5.390 22 H 0.045 0.955 23 H 0.066 0.934 24 H 0.045 0.955 25 H 0.074 0.926 26 H 0.081 0.919 27 H 0.098 0.902 28 H 0.064 0.936 29 H 0.088 0.912 30 H 0.068 0.932 31 H 0.186 0.814 32 H 0.338 0.662 33 H 0.335 0.665 34 H 0.183 0.817 35 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.330 12.494 -19.288 24.803 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 -0.186 4.186 2 C -0.008 4.008 3 C 0.006 3.994 4 N -0.330 5.330 5 C -0.079 4.079 6 C 0.340 3.660 7 O -0.360 6.360 8 C -0.077 4.077 9 C -0.094 4.094 10 C 0.298 3.702 11 O -0.478 6.478 12 O -0.493 6.493 13 C -0.098 4.098 14 C -0.091 4.091 15 C -0.024 4.024 16 Cl 0.035 6.965 17 C -0.223 4.223 18 N -0.245 5.245 19 N -0.190 5.190 20 N -0.191 5.191 21 N -0.255 5.255 22 H 0.064 0.936 23 H 0.085 0.915 24 H 0.064 0.936 25 H 0.092 0.908 26 H 0.099 0.901 27 H 0.117 0.883 28 H 0.083 0.917 29 H 0.107 0.893 30 H 0.087 0.913 31 H 0.203 0.797 32 H 0.173 0.827 33 H 0.171 0.829 34 H 0.200 0.800 35 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges -10.319 11.093 -16.906 22.701 hybrid contribution 1.212 1.555 -2.063 2.853 sum -9.107 12.648 -18.968 24.550 Atomic orbital electron populations 1.21719 0.94370 1.00847 1.01666 1.19230 0.95583 0.92658 0.93366 1.21750 1.00280 0.92979 0.84398 1.47862 1.18083 1.52469 1.14565 1.22140 0.94480 1.03652 0.87659 1.17597 0.82325 0.79550 0.86498 1.90936 1.53019 1.57069 1.34966 1.19968 0.91805 0.99857 0.96074 1.21784 1.03598 0.94247 0.89761 1.28535 0.74894 0.85581 0.81216 1.93495 1.35882 1.74998 1.43439 1.93488 1.35100 1.75204 1.45482 1.21669 0.87666 0.97042 1.03397 1.21098 1.00311 0.95871 0.91783 1.21425 0.91230 0.96008 0.93733 1.98504 1.60125 1.67031 1.70814 1.24930 1.05233 0.98170 0.93997 1.74614 1.23779 1.25253 1.00894 1.77958 1.11783 1.02244 1.27027 1.77942 1.22146 1.23356 0.95629 1.74621 1.19075 1.15539 1.16240 0.93623 0.91533 0.93613 0.90813 0.90077 0.88333 0.91714 0.89328 0.91292 0.79735 0.82689 0.82931 0.79963 0.80098 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.13 -2.42 8.01 37.16 0.30 -2.12 16 2 C 0.01 0.29 3.06 -91.77 -0.28 0.01 16 3 C 0.13 2.19 4.96 -4.04 -0.02 2.17 16 4 N -0.60 -7.77 2.76 -182.71 -0.50 -8.28 16 5 C 0.06 0.60 9.05 59.85 0.54 1.14 16 6 C 0.56 7.27 5.19 -12.35 -0.06 7.21 16 7 O -0.49 -7.94 13.98 5.32 0.07 -7.87 16 8 C -0.07 -0.69 4.91 -104.98 -0.52 -1.21 16 9 C -0.08 -0.65 7.47 -38.85 -0.29 -0.94 16 10 C 0.31 2.74 9.79 -38.76 -0.38 2.36 16 11 O -0.65 -9.36 17.23 -57.73 -0.99 -10.36 16 12 O -0.66 -9.24 17.23 -57.73 -0.99 -10.24 16 13 C -0.08 -0.45 9.74 -39.18 -0.38 -0.83 16 14 C -0.07 -0.33 9.80 -39.65 -0.39 -0.72 16 15 C 0.00 0.03 6.35 -38.95 -0.25 -0.21 16 16 Cl 0.01 0.05 26.70 -51.86 -1.38 -1.33 16 17 C 0.06 1.59 6.87 -156.72 -1.08 0.52 16 18 N -0.38 -11.23 12.43 32.44 0.40 -10.83 16 19 N -0.20 -6.27 13.47 60.35 0.81 -5.46 16 20 N -0.20 -6.29 13.47 60.35 0.81 -5.48 16 21 N -0.39 -11.57 12.43 32.44 0.40 -11.17 16 22 H 0.04 0.89 8.14 -51.93 -0.42 0.46 16 23 H 0.07 1.40 8.08 -51.93 -0.42 0.98 16 24 H 0.04 0.73 5.72 -51.93 -0.30 0.43 16 25 H 0.07 1.39 8.14 -51.93 -0.42 0.97 16 26 H 0.08 1.37 8.07 -51.93 -0.42 0.95 16 27 H 0.10 1.91 7.36 -51.93 -0.38 1.53 16 28 H 0.06 0.53 7.05 -51.93 -0.37 0.16 16 29 H 0.09 0.83 8.03 -51.93 -0.42 0.41 16 30 H 0.07 0.53 6.26 -51.93 -0.32 0.20 16 31 H 0.19 1.61 5.95 -52.49 -0.31 1.30 16 32 H 0.34 3.89 8.90 45.56 0.41 4.29 16 33 H 0.34 3.76 8.90 45.56 0.41 4.17 16 34 H 0.18 0.81 7.76 -52.48 -0.41 0.40 16 35 H 0.18 0.23 8.06 -52.49 -0.42 -0.19 16 LS Contribution 321.32 15.07 4.84 4.84 Total: -1.00 -39.58 321.32 -3.14 -42.72 By element: Atomic # 1 Polarization: 19.87 SS G_CDS: -3.80 Total: 16.07 kcal Atomic # 6 Polarization: 10.18 SS G_CDS: -2.81 Total: 7.38 kcal Atomic # 7 Polarization: -43.14 SS G_CDS: 1.93 Total: -41.21 kcal Atomic # 8 Polarization: -26.55 SS G_CDS: -1.92 Total: -28.46 kcal Atomic # 17 Polarization: 0.05 SS G_CDS: -1.38 Total: -1.33 kcal Total LS contribution 4.84 Total: 4.84 kcal Total: -39.58 -3.14 -42.72 kcal The number of atoms in the molecule is 35 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. REAL300019761294.mol2 36 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 207.977 kcal (2) G-P(sol) polarization free energy of solvation -39.585 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.392 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.138 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.723 kcal (6) G-S(sol) free energy of system = (1) + (5) 165.253 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds