Wall clock time and date at job start Fri Jan 17 2020 00:03:12 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= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21916 * 1 3 3 O 1.21922 * 120.00267 * 2 1 4 4 C 1.50705 * 119.99860 * 180.02562 * 2 1 3 5 5 N 1.46897 * 109.47157 * 199.27425 * 4 2 1 6 6 H 1.00895 * 109.47052 * 185.93828 * 5 4 2 7 7 H 1.00900 * 109.47333 * 305.94319 * 5 4 2 8 8 C 1.46908 * 109.46980 * 65.93876 * 5 4 2 9 9 C 1.50694 * 109.46976 * 174.64236 * 8 5 4 10 10 C 1.37956 * 120.05898 * 99.27992 * 9 8 5 11 11 C 1.38395 * 120.12003 * 179.72162 * 10 9 8 12 12 C 1.38350 * 120.24516 * 0.55135 * 11 10 9 13 13 C 1.37999 * 120.12044 * 359.72132 * 12 11 10 14 14 C 1.39367 * 119.87800 * 0.02562 * 13 12 11 15 Xx 1.57001 * 120.12272 * 180.02562 * 14 13 12 16 15 O 1.42000 * 119.99731 * 189.33718 * 15 14 13 17 16 O 1.42000 * 119.99743 * 9.33458 * 15 14 13 18 17 C 1.50707 * 109.47162 * 79.27539 * 4 2 1 19 18 C 1.38216 * 119.98281 * 260.00201 * 18 4 2 20 19 C 1.38247 * 120.03523 * 179.97438 * 19 18 4 21 20 C 1.38281 * 120.00449 * 0.02562 * 20 19 18 22 21 Br 1.89095 * 120.01889 * 179.97438 * 21 20 19 23 22 C 1.38467 * 119.96625 * 359.97438 * 21 20 19 24 23 Cl 1.73594 * 120.01811 * 180.02562 * 23 21 20 25 24 C 1.38242 * 119.98254 * 79.72349 * 18 4 2 26 25 H 1.08999 * 109.46738 * 319.27679 * 4 2 1 27 26 H 1.08999 * 109.47170 * 294.64603 * 8 5 4 28 27 H 1.09004 * 109.46707 * 54.64276 * 8 5 4 29 28 H 1.08000 * 119.93954 * 359.97438 * 10 9 8 30 29 H 1.08002 * 119.88098 * 180.27240 * 11 10 9 31 30 H 1.07998 * 119.93826 * 179.74812 * 12 11 10 32 31 H 1.07996 * 120.06068 * 179.97438 * 13 12 11 33 32 H 0.96705 * 113.99774 * 185.03927 * 16 15 14 34 33 H 0.96705 * 113.99616 * 179.97438 * 17 15 14 35 34 H 1.08002 * 119.98469 * 359.97438 * 19 18 4 36 35 H 1.08001 * 120.00169 * 179.97438 * 20 19 18 37 36 H 1.08008 * 120.00520 * 0.02562 * 25 18 4 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 -1.3052 -0.0006 5 7 3.3497 -1.0758 0.4567 6 1 3.8812 -1.9283 0.3640 7 1 3.7741 -0.3521 -0.1039 8 6 3.3348 -0.6587 1.8652 9 6 4.7499 -0.5507 2.3720 10 6 5.3662 0.6814 2.4432 11 6 6.6637 0.7828 2.9139 12 6 7.3538 -0.3509 3.3047 13 6 6.7489 -1.5891 3.2324 14 6 5.4407 -1.6965 2.7642 15 8 3.4956 -3.2382 2.0224 16 8 5.3703 -4.2377 3.2617 17 6 1.9948 -1.8718 -1.3969 18 6 1.1109 -2.8741 -1.7497 19 6 1.1300 -3.3943 -3.0304 20 6 2.0340 -2.9123 -3.9592 21 35 2.0609 -3.6241 -5.7109 22 6 2.9196 -1.9082 -3.6059 23 17 4.0546 -1.3017 -4.7709 24 6 2.8954 -1.3848 -2.3259 25 1 1.4798 -2.0095 0.6696 26 1 2.8428 0.3100 1.9521 27 1 2.7922 -1.3962 2.4568 28 1 4.8338 1.5691 2.1349 29 1 7.1410 1.7498 2.9721 30 1 8.3676 -0.2666 3.6674 31 1 7.2886 -2.4735 3.5373 32 1 3.1108 -4.1230 2.0880 33 1 4.8679 -5.0577 3.1596 34 1 0.4049 -3.2511 -1.0245 35 1 0.4393 -4.1778 -3.3054 36 1 3.5832 -0.5988 -2.0508 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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). Br: (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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018405957.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:03:12 Heat of formation + Delta-G solvation = 99.002626 kcal Electronic energy + Delta-G solvation = -27146.244102 eV Core-core repulsion = 22826.998889 eV Total energy + Delta-G solvation = -4319.245213 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 385.998 amu Computer time = 1.19 seconds Orbital eigenvalues (eV) -42.76184 -41.01961 -40.07338 -38.83149 -37.75712 -35.33938 -34.68385 -33.25095 -33.18530 -32.58956 -32.26140 -32.20183 -31.18051 -28.21996 -27.24151 -24.32966 -24.09163 -23.49715 -22.77025 -21.31795 -19.72041 -19.32896 -18.05531 -17.81479 -17.15054 -17.06010 -16.84154 -16.73885 -16.09591 -16.07573 -15.86522 -15.71733 -15.42580 -15.14761 -15.08127 -15.06412 -14.68952 -14.44208 -13.98684 -13.79234 -13.40781 -13.03443 -12.90880 -12.84886 -12.76831 -12.29301 -12.20626 -11.32536 -11.31774 -11.21749 -10.83351 -10.79122 -10.72007 -10.55902 -10.50259 -10.20584 -10.16464 -9.71468 -6.59273 -3.09019 -0.86119 -0.55812 -0.48296 -0.23380 0.23856 0.81734 0.94928 1.93282 1.99911 2.24119 2.43742 2.67529 2.81693 3.03923 3.14526 3.21357 3.31166 3.48530 3.58657 3.62880 3.67415 3.74885 3.87281 3.90130 3.97334 4.07832 4.28027 4.36453 4.38632 4.43748 4.47979 4.59471 4.72905 4.85157 4.92210 4.92666 5.15186 5.23068 6.37983 6.56195 7.62062 7.82318 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.491 3.509 3 O -0.684 6.684 4 C 0.039 3.961 5 N -0.461 5.461 6 H 0.433 0.567 7 H 0.429 0.571 8 C 0.052 3.948 9 C -0.122 4.122 10 C -0.037 4.037 11 C -0.083 4.083 12 C -0.027 4.027 13 C -0.116 4.116 14 C 0.331 3.669 15 O -0.729 6.729 16 O -0.728 6.728 17 C -0.079 4.079 18 C -0.079 4.079 19 C -0.073 4.073 20 C -0.092 4.092 21 Br -0.023 7.023 22 C -0.019 4.019 23 Cl -0.038 7.038 24 C -0.106 4.106 25 H 0.155 0.845 26 H 0.148 0.852 27 H 0.146 0.854 28 H 0.205 0.795 29 H 0.206 0.794 30 H 0.210 0.790 31 H 0.177 0.823 32 H 0.345 0.655 33 H 0.336 0.664 34 H 0.160 0.840 35 H 0.166 0.834 36 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.842 1.207 6.598 17.204 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 -0.609 6.609 2 C 0.325 3.675 3 O -0.600 6.600 4 C -0.069 4.069 5 N 0.042 4.958 6 H 0.271 0.729 7 H 0.264 0.736 8 C -0.070 4.070 9 C -0.123 4.123 10 C -0.054 4.054 11 C -0.100 4.100 12 C -0.045 4.045 13 C -0.134 4.134 14 C 0.323 3.677 15 O -0.562 6.562 16 O -0.559 6.559 17 C -0.080 4.080 18 C -0.099 4.099 19 C -0.093 4.093 20 C -0.173 4.173 21 Br 0.063 6.937 22 C -0.048 4.048 23 Cl -0.009 7.009 24 C -0.125 4.125 25 H 0.173 0.827 26 H 0.166 0.834 27 H 0.164 0.836 28 H 0.221 0.779 29 H 0.222 0.778 30 H 0.227 0.773 31 H 0.194 0.806 32 H 0.183 0.817 33 H 0.171 0.829 34 H 0.178 0.822 35 H 0.184 0.816 36 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges 16.150 2.717 6.028 17.452 hybrid contribution -1.057 -2.575 -0.090 2.785 sum 15.094 0.142 5.939 16.221 Atomic orbital electron populations 1.90868 1.19196 1.89429 1.61399 1.18299 0.86423 0.86043 0.76767 1.90765 1.73055 1.33506 1.62680 1.23078 0.82462 1.05664 0.95654 1.43824 1.15505 1.20899 1.15608 0.72935 0.73578 1.22405 0.95493 1.08838 0.80233 1.20327 0.97086 0.87475 1.07429 1.22139 0.95573 0.92421 0.95289 1.22418 0.92909 1.02218 0.92408 1.22156 1.02357 0.85035 0.94906 1.22245 0.90242 1.01539 0.99348 1.29023 0.85143 0.45983 1.07502 1.93030 1.47512 1.29649 1.86038 1.93407 1.47394 1.30539 1.84555 1.19404 0.98071 0.96952 0.93593 1.21368 0.97325 0.94190 0.96998 1.21407 0.96615 0.99675 0.91596 1.22124 1.00703 1.00094 0.94388 1.96840 1.98386 1.83909 1.14615 1.20751 0.94847 0.97035 0.92128 1.98423 1.58386 1.86515 1.57554 1.20971 1.00699 0.99976 0.90871 0.82708 0.83413 0.83624 0.77864 0.77758 0.77328 0.80600 0.81747 0.82869 0.82230 0.81632 0.81926 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.70 -20.67 18.00 19.07 0.34 -20.33 16 2 C 0.49 7.90 6.51 71.24 0.46 8.37 16 3 O -0.68 -12.26 15.77 19.05 0.30 -11.96 16 4 C 0.04 -0.02 2.45 43.43 0.11 0.08 16 5 N -0.46 5.47 1.00 -503.35 -0.50 4.96 16 6 H 0.43 -6.35 6.62 -89.70 -0.59 -6.95 16 7 H 0.43 -6.74 6.57 -89.69 -0.59 -7.33 16 8 C 0.05 -0.62 4.24 85.55 0.36 -0.26 16 9 C -0.12 2.10 5.38 -19.65 -0.11 1.99 16 10 C -0.04 0.86 9.66 22.24 0.21 1.07 16 11 C -0.08 2.20 10.04 22.33 0.22 2.43 16 12 C -0.03 0.68 10.03 22.24 0.22 0.90 16 13 C -0.12 1.94 9.76 22.49 0.22 2.16 16 14 C 0.33 -3.93 9.69 22.83 0.22 -3.71 16 15 O -0.73 1.44 12.18 -127.47 -1.55 -0.11 16 16 O -0.73 -6.28 17.29 -127.47 -2.20 -8.48 16 17 C -0.08 -0.01 4.82 -19.87 -0.10 -0.10 16 18 C -0.08 -0.04 9.67 22.27 0.22 0.17 16 19 C -0.07 -0.05 9.79 22.28 0.22 0.17 16 20 C -0.09 -0.27 6.23 22.33 0.14 -0.13 16 21 Br -0.02 -0.08 32.53 -20.37 -0.66 -0.75 16 22 C -0.02 -0.04 6.32 22.34 0.14 0.10 16 23 Cl -0.04 -0.08 27.75 -2.72 -0.08 -0.15 16 24 C -0.11 0.12 9.08 22.29 0.20 0.32 16 25 H 0.16 -0.27 7.86 -2.39 -0.02 -0.28 16 26 H 0.15 -1.41 6.44 -2.39 -0.02 -1.43 16 27 H 0.15 -1.17 6.00 -2.38 -0.01 -1.19 16 28 H 0.20 -5.34 8.04 -2.91 -0.02 -5.37 16 29 H 0.21 -6.61 8.06 -2.91 -0.02 -6.63 16 30 H 0.21 -6.39 8.06 -2.91 -0.02 -6.42 16 31 H 0.18 -2.47 7.81 -2.91 -0.02 -2.49 16 32 H 0.34 -0.49 8.91 -74.05 -0.66 -1.15 16 33 H 0.34 2.07 8.91 -74.05 -0.66 1.41 16 34 H 0.16 -0.35 8.04 -2.91 -0.02 -0.37 16 35 H 0.17 -0.50 8.06 -2.91 -0.02 -0.52 16 36 H 0.16 -1.18 6.77 -2.91 -0.02 -1.20 16 Total: 0.00 -58.85 344.34 -4.31 -63.17 By element: Atomic # 1 Polarization: -37.20 SS G_CDS: -2.71 Total: -39.91 kcal Atomic # 6 Polarization: 10.81 SS G_CDS: 2.75 Total: 13.56 kcal Atomic # 7 Polarization: 5.47 SS G_CDS: -0.50 Total: 4.96 kcal Atomic # 8 Polarization: -37.77 SS G_CDS: -3.11 Total: -40.88 kcal Atomic # 17 Polarization: -0.08 SS G_CDS: -0.08 Total: -0.15 kcal Atomic # 35 Polarization: -0.08 SS G_CDS: -0.66 Total: -0.75 kcal Total: -58.85 -4.31 -63.17 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. REAL300018405957.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 162.171 kcal (2) G-P(sol) polarization free energy of solvation -58.853 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 103.317 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.315 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.168 kcal (6) G-S(sol) free energy of system = (1) + (5) 99.003 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.19 seconds