Wall clock time and date at job start Mon Jan 13 2020 20:25:48 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 1.21572 * 1 3 3 N 1.34777 * 119.99979 * 2 1 4 4 C 1.39680 * 119.99737 * 354.50232 * 3 2 1 5 5 C 1.38695 * 120.12593 * 334.98408 * 4 3 2 6 6 C 1.38289 * 120.02997 * 179.97438 * 5 4 3 7 7 Cl 1.73593 * 119.86058 * 179.97438 * 6 5 4 8 8 C 1.38487 * 120.28445 * 0.02562 * 6 5 4 9 9 C 1.38045 * 120.25116 * 0.02562 * 8 6 5 10 10 C 1.39204 * 119.96915 * 359.74563 * 9 8 6 11 11 C 1.48392 * 120.14264 * 180.25493 * 10 9 8 12 12 N 1.32880 * 126.66404 * 179.97438 * 11 10 9 13 13 N 1.28932 * 107.54760 * 179.83313 * 12 11 10 14 14 N 1.28733 * 109.11494 * 0.43146 * 13 12 11 15 15 N 1.28922 * 109.11638 * 359.72693 * 14 13 12 16 16 C 1.47751 * 119.99957 * 180.27593 * 2 1 3 17 17 C 1.39313 * 120.09335 * 179.72548 * 16 2 1 18 18 C 1.39146 * 119.73921 * 179.76843 * 17 16 2 19 Xx 1.57004 * 120.03035 * 180.22291 * 18 17 16 20 19 O 1.42002 * 119.99544 * 180.27616 * 19 18 17 21 20 O 1.41994 * 120.00266 * 0.28285 * 19 18 17 22 21 C 1.39556 * 119.94068 * 0.50395 * 18 17 16 23 22 C 1.38007 * 120.19092 * 359.74606 * 22 18 17 24 23 C 1.38278 * 120.26310 * 359.97438 * 23 22 18 25 24 Cl 1.73599 * 119.97092 * 179.97438 * 24 23 22 26 25 H 0.96997 * 120.00363 * 174.50528 * 3 2 1 27 26 H 1.08000 * 119.98605 * 359.96152 * 5 4 3 28 27 H 1.07995 * 119.87537 * 180.02562 * 8 6 5 29 28 H 1.08001 * 120.01906 * 179.97438 * 9 8 6 30 29 H 1.07998 * 120.13395 * 0.02562 * 17 16 2 31 30 H 0.96702 * 113.99447 * 180.02562 * 20 19 18 32 31 H 0.96693 * 114.00535 * 179.97438 * 21 19 18 33 32 H 1.07993 * 119.90663 * 179.72090 * 22 18 17 34 33 H 1.08008 * 119.86817 * 179.97438 * 23 22 18 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 1.2157 0.0000 0.0000 3 7 1.8896 1.1672 0.0000 4 6 1.1960 2.3741 -0.1159 5 6 -0.0469 2.4064 -0.7307 6 6 -0.7321 3.6022 -0.8439 7 17 -2.2871 3.6377 -1.6147 8 6 -0.1827 4.7718 -0.3458 9 6 1.0540 4.7532 0.2673 10 6 1.7508 3.5545 0.3912 11 6 3.0779 3.5292 1.0546 12 7 3.8508 2.4648 1.2427 13 7 4.9168 2.8609 1.8502 14 7 4.8374 4.1289 2.0575 15 7 3.7219 4.5656 1.5810 16 6 1.9545 -1.2795 -0.0062 17 6 3.3476 -1.2818 -0.0119 18 6 4.0359 -2.4911 -0.0128 19 8 6.3075 -3.7362 -0.0209 20 8 6.3241 -1.2768 -0.0082 21 6 3.3294 -3.6946 -0.0186 22 6 1.9493 -3.6893 -0.0181 23 6 1.2571 -2.4923 -0.0114 24 17 -0.4789 -2.4944 -0.0115 25 1 2.8562 1.1692 0.0804 26 1 -0.4796 1.4973 -1.1213 27 1 -0.7238 5.7019 -0.4374 28 1 1.4791 5.6677 0.6540 29 1 3.8913 -0.3487 -0.0115 30 1 7.2699 -3.6415 -0.0207 31 1 7.2851 -1.3842 -0.0091 32 1 3.8641 -4.6329 -0.0239 33 1 1.4078 -4.6238 -0.0230 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019924309.mol2 34 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 20:25:48 Heat of formation + Delta-G solvation = 196.613918 kcal Electronic energy + Delta-G solvation = -29065.409813 eV Core-core repulsion = 24416.371419 eV Total energy + Delta-G solvation = -4649.038394 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 365.022 amu Computer time = 4.56 seconds Orbital eigenvalues (eV) -41.48940 -40.99258 -39.59216 -38.17535 -36.96508 -36.34324 -34.74184 -32.54701 -32.11928 -31.73731 -31.49389 -31.00004 -30.96024 -29.61012 -28.32010 -25.01384 -23.45174 -23.20797 -22.32697 -20.72160 -20.44171 -20.13149 -18.40467 -17.47035 -17.04102 -16.32555 -15.92017 -15.55995 -15.28457 -14.84415 -14.72209 -14.64122 -14.45974 -14.10844 -13.96986 -13.89603 -13.63738 -13.44475 -13.14856 -12.71474 -12.58766 -12.17768 -11.97364 -11.75007 -11.57830 -11.35301 -10.80355 -10.51494 -10.31066 -10.23638 -10.12818 -10.08400 -9.75404 -9.63831 -9.32542 -9.09492 -8.92629 -8.79196 -8.75587 -8.17651 -7.31752 -5.27228 -2.17099 -0.24093 0.09803 1.22874 1.48573 1.49843 2.19877 2.28447 2.82125 2.99435 3.64458 3.64994 3.78248 3.97698 4.11057 4.19753 4.51070 4.60313 4.76718 4.89015 4.94601 5.10077 5.14240 5.27498 5.36789 5.46291 5.52322 5.62155 6.01639 6.22393 6.36209 6.49321 6.55051 7.03389 7.13135 7.37246 7.43548 7.59790 7.64430 7.69037 7.98244 8.20071 10.94996 Molecular weight = 365.02amu Principal moments of inertia in cm(-1) A = 0.007785 B = 0.004537 C = 0.002990 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3595.763126 B = 6170.155848 C = 9363.866405 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.492 6.492 2 C 0.556 3.444 3 N -0.638 5.638 4 C 0.167 3.833 5 C -0.122 4.122 6 C -0.026 4.026 7 Cl -0.079 7.079 8 C -0.124 4.124 9 C -0.071 4.071 10 C 0.024 3.976 11 C 0.083 3.917 12 N -0.391 5.391 13 N -0.173 5.173 14 N -0.181 5.181 15 N -0.360 5.360 16 C -0.084 4.084 17 C -0.064 4.064 18 C 0.301 3.699 19 O -0.683 6.683 20 O -0.600 6.600 21 C -0.071 4.071 22 C -0.082 4.082 23 C 0.014 3.986 24 Cl 0.010 6.990 25 H 0.431 0.569 26 H 0.157 0.843 27 H 0.133 0.867 28 H 0.144 0.856 29 H 0.187 0.813 30 H 0.332 0.668 31 H 0.342 0.658 32 H 0.183 0.817 33 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.418 -11.832 -6.853 17.814 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 -0.368 6.368 2 C 0.342 3.658 3 N -0.288 5.288 4 C 0.069 3.931 5 C -0.143 4.143 6 C -0.055 4.055 7 Cl -0.050 7.050 8 C -0.143 4.143 9 C -0.092 4.092 10 C 0.018 3.982 11 C -0.195 4.195 12 N -0.258 5.258 13 N -0.163 5.163 14 N -0.172 5.172 15 N -0.225 5.225 16 C -0.089 4.089 17 C -0.083 4.083 18 C 0.288 3.712 19 O -0.512 6.512 20 O -0.429 6.429 21 C -0.089 4.089 22 C -0.101 4.101 23 C -0.015 4.015 24 Cl 0.040 6.960 25 H 0.279 0.721 26 H 0.174 0.826 27 H 0.151 0.849 28 H 0.162 0.838 29 H 0.204 0.796 30 H 0.167 0.833 31 H 0.178 0.822 32 H 0.200 0.800 33 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges -12.901 -11.872 -6.386 18.659 hybrid contribution 1.902 0.057 -0.253 1.920 sum -10.999 -11.815 -6.639 17.454 Atomic orbital electron populations 1.90865 1.11828 1.86334 1.47768 1.17664 0.87117 0.82926 0.78116 1.43793 1.13388 1.03112 1.68539 1.17359 0.92732 0.84721 0.98271 1.21014 0.94129 0.98337 1.00809 1.20590 0.88242 0.94826 1.01795 1.98334 1.27749 1.98861 1.80089 1.20903 0.96025 0.97036 1.00385 1.20967 0.93049 0.97629 0.97592 1.17491 0.91611 0.92209 0.96907 1.23584 0.97649 0.89569 1.08682 1.74117 1.02515 1.28791 1.20333 1.77978 1.15808 1.06872 1.15663 1.78012 1.13018 1.05402 1.20752 1.74902 1.03292 1.28914 1.15368 1.19632 0.88527 0.94645 1.06081 1.21837 0.90236 1.00765 0.95454 1.28556 0.45899 0.92202 1.04551 1.93496 1.22669 1.35026 1.99980 1.93533 1.23746 1.25606 1.99965 1.21675 0.90745 0.99470 0.97058 1.21070 0.89134 0.98451 1.01409 1.21397 0.89127 0.92848 0.98107 1.98478 1.03457 1.98612 1.95464 0.72107 0.82599 0.84870 0.83776 0.79578 0.83337 0.82199 0.80029 0.80268 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 44. 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 -0.49 -7.94 11.12 5.30 0.06 -7.88 16 2 C 0.56 8.63 7.56 -12.37 -0.09 8.53 16 3 N -0.64 -11.42 4.96 -10.58 -0.05 -11.47 16 4 C 0.17 3.15 6.43 -83.47 -0.54 2.61 16 5 C -0.12 -2.04 8.48 -39.39 -0.33 -2.38 16 6 C -0.03 -0.41 6.32 -39.47 -0.25 -0.66 16 7 Cl -0.08 -1.05 28.94 -51.86 -1.50 -2.56 16 8 C -0.12 -1.87 9.81 -39.56 -0.39 -2.26 16 9 C -0.07 -1.28 9.69 -39.29 -0.38 -1.66 16 10 C 0.02 0.50 5.89 -104.72 -0.62 -0.12 16 11 C 0.08 2.11 7.88 -156.42 -1.23 0.88 16 12 N -0.39 -10.33 9.58 32.13 0.31 -10.02 16 13 N -0.17 -5.00 13.45 60.35 0.81 -4.19 16 14 N -0.18 -5.30 13.45 60.35 0.81 -4.49 16 15 N -0.36 -9.98 12.15 32.13 0.39 -9.59 16 16 C -0.08 -1.06 5.87 -104.99 -0.62 -1.68 16 17 C -0.06 -0.86 9.24 -38.84 -0.36 -1.22 16 18 C 0.30 3.85 9.79 -38.75 -0.38 3.47 16 19 O -0.68 -11.89 17.23 -57.73 -0.99 -12.89 16 20 O -0.60 -11.76 17.24 -57.73 -0.99 -12.76 16 21 C -0.07 -0.60 9.74 -39.17 -0.38 -0.98 16 22 C -0.08 -0.54 9.80 -39.65 -0.39 -0.93 16 23 C 0.01 0.13 6.36 -38.95 -0.25 -0.12 16 24 Cl 0.01 0.10 26.00 -51.86 -1.35 -1.25 16 25 H 0.43 8.26 4.00 -40.82 -0.16 8.09 16 26 H 0.16 2.53 5.79 -52.49 -0.30 2.23 16 27 H 0.13 1.63 8.06 -52.49 -0.42 1.21 16 28 H 0.14 2.55 7.88 -52.49 -0.41 2.14 16 29 H 0.19 2.96 6.12 -52.49 -0.32 2.63 16 30 H 0.33 4.90 8.90 45.56 0.41 5.31 16 31 H 0.34 5.52 8.90 45.56 0.41 5.93 16 32 H 0.18 1.26 7.76 -52.49 -0.41 0.86 16 33 H 0.18 0.50 8.06 -52.48 -0.42 0.08 16 LS Contribution 332.47 15.07 5.01 5.01 Total: -1.00 -34.76 332.47 -5.35 -40.11 By element: Atomic # 1 Polarization: 30.12 SS G_CDS: -1.64 Total: 28.47 kcal Atomic # 6 Polarization: 9.69 SS G_CDS: -6.20 Total: 3.49 kcal Atomic # 7 Polarization: -42.03 SS G_CDS: 2.27 Total: -39.76 kcal Atomic # 8 Polarization: -31.59 SS G_CDS: -1.93 Total: -33.52 kcal Atomic # 17 Polarization: -0.95 SS G_CDS: -2.85 Total: -3.80 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -34.76 -5.35 -40.11 kcal The number of atoms in the molecule is 33 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. REAL300019924309.mol2 34 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 236.725 kcal (2) G-P(sol) polarization free energy of solvation -34.763 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.962 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.348 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.111 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.614 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.56 seconds