Wall clock time and date at job start Fri Jan 17 2020 00:09:07 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 1.21921 * 1 3 3 O 1.21920 * 120.00110 * 2 1 4 4 C 1.50704 * 119.99717 * 179.97438 * 2 1 3 5 5 C 1.53001 * 109.47040 * 270.00135 * 4 2 1 6 6 C 1.50697 * 109.46955 * 175.00041 * 5 4 2 7 7 C 1.38197 * 120.00891 * 100.00222 * 6 5 4 8 8 C 1.38263 * 120.01367 * 179.97438 * 7 6 5 9 9 C 1.38219 * 120.02052 * 0.04010 * 8 7 6 10 10 C 1.38242 * 120.00626 * 0.02562 * 9 8 7 11 11 C 1.38298 * 119.99456 * 359.67579 * 10 9 8 12 12 Br 1.89101 * 120.01421 * 180.29567 * 11 10 9 13 13 N 1.46902 * 109.47089 * 150.00259 * 4 2 1 14 14 H 1.00900 * 109.46913 * 175.00286 * 13 4 2 15 15 H 1.00901 * 109.47118 * 55.00123 * 13 4 2 16 16 C 1.46900 * 109.46933 * 294.99987 * 13 4 2 17 17 C 1.50694 * 109.47048 * 179.97438 * 16 13 4 18 18 C 1.37959 * 120.06305 * 260.00348 * 17 16 13 19 19 C 1.38392 * 120.12322 * 180.29735 * 18 17 16 20 20 C 1.38351 * 120.24299 * 359.44539 * 19 18 17 21 21 C 1.38000 * 120.12009 * 0.55025 * 20 19 18 22 22 C 1.39375 * 119.87762 * 359.72903 * 21 20 19 23 Xx 1.56999 * 120.11777 * 180.02562 * 22 21 20 24 23 O 1.42001 * 119.99335 * 179.97438 * 23 22 21 25 24 O 1.41992 * 120.00302 * 359.97438 * 23 22 21 26 25 H 1.08996 * 109.46921 * 29.99652 * 4 2 1 27 26 H 1.08999 * 109.47566 * 294.99829 * 5 4 2 28 27 H 1.09000 * 109.47424 * 55.00224 * 5 4 2 29 28 H 1.08007 * 119.98931 * 359.97438 * 7 6 5 30 29 H 1.08000 * 119.98944 * 180.02562 * 8 7 6 31 30 H 1.07996 * 119.99236 * 179.97438 * 9 8 7 32 31 H 1.08006 * 119.99959 * 179.97438 * 10 9 8 33 32 H 1.09006 * 109.47246 * 60.00113 * 16 13 4 34 33 H 1.08997 * 109.46865 * 300.00330 * 16 13 4 35 34 H 1.08002 * 119.93511 * 0.02562 * 18 17 16 36 35 H 1.07998 * 119.87865 * 179.69847 * 19 18 17 37 36 H 1.07997 * 119.94223 * 180.27588 * 20 19 18 38 37 H 1.08003 * 120.06313 * 179.70126 * 21 20 19 39 38 H 0.96707 * 113.99586 * 180.02562 * 24 23 22 40 39 H 0.96705 * 113.99835 * 180.02562 * 25 23 22 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 6 2.2276 -1.7462 1.4433 6 6 2.8712 -3.1088 1.4457 7 6 4.2370 -3.2278 1.6201 8 6 4.8276 -4.4779 1.6228 9 6 4.0525 -5.6093 1.4503 10 6 2.6864 -5.4912 1.2744 11 6 2.0944 -4.2413 1.2778 12 35 0.2247 -4.0796 1.0455 13 7 3.2563 -1.1299 -0.6919 14 1 3.7958 -1.9795 -0.6204 15 1 3.7668 -0.3704 -0.2669 16 6 3.0111 -0.8233 -2.1075 17 6 4.3278 -0.6429 -2.8178 18 6 4.8097 0.6253 -3.0685 19 6 6.0158 0.7925 -3.7262 20 6 6.7504 -0.3098 -4.1256 21 6 6.2779 -1.5829 -3.8800 22 6 5.0610 -1.7571 -3.2231 23 8 3.2786 -3.3774 -2.2703 24 8 5.2675 -4.3360 -3.3541 25 1 1.3835 -2.0650 -0.5128 26 1 2.8901 -1.0307 1.9304 27 1 1.2813 -1.7905 1.9824 28 1 4.8431 -2.3440 1.7543 29 1 5.8949 -4.5705 1.7596 30 1 4.5143 -6.5855 1.4521 31 1 2.0809 -6.3752 1.1392 32 1 2.4282 0.0946 -2.1849 33 1 2.4595 -1.6437 -2.5666 34 1 4.2425 1.4892 -2.7548 35 1 6.3870 1.7871 -3.9247 36 1 7.6931 -0.1736 -4.6346 37 1 6.8498 -2.4427 -4.1965 38 1 3.0281 -4.3025 -2.1411 39 1 4.8531 -5.1822 -3.1366 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) 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 REAL300018430248.mol2 40 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 00:09:07 Heat of formation + Delta-G solvation = 99.177253 kcal Electronic energy + Delta-G solvation = -27859.169196 eV Core-core repulsion = 23744.193729 eV Total energy + Delta-G solvation = -4114.975468 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 366.053 amu Computer time = 1.10 seconds Orbital eigenvalues (eV) -42.62729 -40.90475 -40.16919 -38.78450 -35.34200 -35.14205 -33.51912 -33.17260 -33.01540 -32.56760 -32.18422 -30.71875 -29.87982 -27.46363 -25.94884 -24.05469 -23.64750 -22.97778 -22.24227 -21.36480 -19.69977 -18.64116 -18.07027 -17.72505 -17.19252 -16.99134 -16.62627 -16.30809 -16.17311 -15.95942 -15.82131 -15.73576 -15.41252 -15.07715 -14.79357 -14.62141 -14.48638 -14.36222 -14.18970 -13.81408 -13.58855 -13.33085 -13.02349 -12.77860 -12.46934 -12.20803 -11.90328 -11.33034 -11.23260 -11.22682 -10.83021 -10.79041 -10.67486 -10.52065 -10.17605 -10.11595 -9.96112 -9.76432 -6.55234 -3.08752 -0.85318 -0.49390 -0.04961 0.11802 0.58701 0.95520 1.94129 2.25458 2.38087 2.57331 2.65573 2.84228 3.05110 3.18976 3.25594 3.40003 3.51210 3.59605 3.63721 3.75270 3.82505 3.88543 3.94510 4.02336 4.14079 4.21868 4.27057 4.35043 4.42786 4.46226 4.50125 4.59433 4.68646 4.83953 4.85268 4.91838 5.12560 5.15171 5.21201 5.35530 5.72938 6.34056 6.51632 7.65542 7.89006 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.489 3.511 3 O -0.689 6.689 4 C -0.004 4.004 5 C -0.091 4.091 6 C -0.085 4.085 7 C -0.117 4.117 8 C -0.094 4.094 9 C -0.109 4.109 10 C -0.095 4.095 11 C -0.094 4.094 12 Br -0.063 7.063 13 N -0.461 5.461 14 H 0.427 0.573 15 H 0.433 0.567 16 C 0.049 3.951 17 C -0.124 4.124 18 C -0.039 4.039 19 C -0.082 4.082 20 C -0.026 4.026 21 C -0.113 4.113 22 C 0.328 3.672 23 O -0.717 6.717 24 O -0.722 6.722 25 H 0.123 0.877 26 H 0.121 0.879 27 H 0.094 0.906 28 H 0.165 0.835 29 H 0.158 0.842 30 H 0.150 0.850 31 H 0.136 0.864 32 H 0.139 0.861 33 H 0.143 0.857 34 H 0.200 0.800 35 H 0.206 0.794 36 H 0.213 0.787 37 H 0.179 0.821 38 H 0.336 0.664 39 H 0.334 0.666 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.276 0.958 -5.539 20.079 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 -0.611 6.611 2 C 0.323 3.677 3 O -0.606 6.606 4 C -0.111 4.111 5 C -0.128 4.128 6 C -0.087 4.087 7 C -0.136 4.136 8 C -0.112 4.112 9 C -0.128 4.128 10 C -0.114 4.114 11 C -0.174 4.174 12 Br 0.023 6.977 13 N 0.042 4.958 14 H 0.264 0.736 15 H 0.268 0.732 16 C -0.073 4.073 17 C -0.125 4.125 18 C -0.057 4.057 19 C -0.098 4.098 20 C -0.043 4.043 21 C -0.130 4.130 22 C 0.320 3.680 23 O -0.550 6.550 24 O -0.553 6.553 25 H 0.141 0.859 26 H 0.139 0.861 27 H 0.112 0.888 28 H 0.182 0.818 29 H 0.175 0.825 30 H 0.168 0.832 31 H 0.154 0.846 32 H 0.157 0.843 33 H 0.160 0.840 34 H 0.217 0.783 35 H 0.223 0.777 36 H 0.230 0.770 37 H 0.196 0.804 38 H 0.173 0.827 39 H 0.169 0.831 Dipole moment (debyes) X Y Z Total from point charges 18.537 2.778 -6.021 19.687 hybrid contribution -0.908 -3.119 0.698 3.322 sum 17.629 -0.341 -5.323 18.418 Atomic orbital electron populations 1.90857 1.19343 1.89663 1.61278 1.18314 0.86363 0.86187 0.76850 1.90755 1.73204 1.33914 1.62709 1.24254 0.84570 1.05880 0.96386 1.20893 1.04418 0.94442 0.93097 1.19687 0.94529 0.92794 1.01712 1.21453 0.92210 0.99992 0.99906 1.21659 1.01746 0.91764 0.96014 1.21551 0.92564 1.00790 0.97850 1.21331 0.96288 0.95640 0.98168 1.21933 0.90191 0.96808 1.08460 1.96878 1.06454 1.98413 1.95925 1.43794 1.16766 1.20900 1.14360 0.73635 0.73218 1.22352 0.96861 1.09209 0.78867 1.20284 0.97537 0.88050 1.06608 1.22101 0.96830 0.91433 0.95299 1.22407 0.91980 1.02978 0.92478 1.22179 1.01782 0.84617 0.95739 1.22249 0.92408 1.00766 0.97587 1.28988 0.90774 0.43326 1.04923 1.93086 1.49976 1.24053 1.87884 1.93403 1.48882 1.27542 1.85435 0.85880 0.86082 0.88782 0.81751 0.82485 0.83197 0.84648 0.84281 0.83987 0.78350 0.77697 0.77050 0.80362 0.82696 0.83119 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 O -0.70 -22.97 18.00 19.05 0.34 -22.62 16 2 C 0.49 9.50 6.11 71.24 0.44 9.94 16 3 O -0.69 -14.51 16.47 19.06 0.31 -14.20 16 4 C 0.00 -0.01 2.26 44.17 0.10 0.09 16 5 C -0.09 -0.13 4.41 29.85 0.13 0.00 16 6 C -0.09 0.15 4.42 -19.85 -0.09 0.06 16 7 C -0.12 0.90 8.80 22.27 0.20 1.10 16 8 C -0.09 0.70 10.05 22.27 0.22 0.92 16 9 C -0.11 0.50 10.05 22.27 0.22 0.72 16 10 C -0.09 0.05 9.79 22.28 0.22 0.27 16 11 C -0.09 -0.20 6.22 22.31 0.14 -0.06 16 12 Br -0.06 -0.50 30.91 -20.37 -0.63 -1.13 16 13 N -0.46 3.80 1.35 -499.46 -0.67 3.13 16 14 H 0.43 -4.48 5.32 -89.69 -0.48 -4.96 16 15 H 0.43 -5.99 7.98 -89.69 -0.72 -6.71 16 16 C 0.05 -0.37 4.36 85.56 0.37 0.00 16 17 C -0.12 1.79 5.38 -19.65 -0.11 1.69 16 18 C -0.04 0.82 9.66 22.24 0.21 1.04 16 19 C -0.08 2.08 10.04 22.33 0.22 2.30 16 20 C -0.03 0.63 10.03 22.24 0.22 0.86 16 21 C -0.11 1.81 9.75 22.49 0.22 2.03 16 22 C 0.33 -3.39 9.76 22.83 0.22 -3.16 16 23 O -0.72 -1.42 12.35 -127.47 -1.57 -2.99 16 24 O -0.72 -6.10 17.25 -127.47 -2.20 -8.30 16 25 H 0.12 0.90 7.01 -2.39 -0.02 0.88 16 26 H 0.12 -0.47 8.00 -2.39 -0.02 -0.49 16 27 H 0.09 0.77 7.14 -2.39 -0.02 0.75 16 28 H 0.17 -2.48 8.04 -2.91 -0.02 -2.50 16 29 H 0.16 -1.93 8.06 -2.91 -0.02 -1.96 16 30 H 0.15 -1.22 8.06 -2.91 -0.02 -1.25 16 31 H 0.14 -0.17 8.06 -2.91 -0.02 -0.19 16 32 H 0.14 -0.68 6.59 -2.38 -0.02 -0.69 16 33 H 0.14 -0.33 5.75 -2.39 -0.01 -0.34 16 34 H 0.20 -4.60 8.03 -2.91 -0.02 -4.62 16 35 H 0.21 -6.42 8.06 -2.91 -0.02 -6.45 16 36 H 0.21 -6.48 8.06 -2.91 -0.02 -6.50 16 37 H 0.18 -2.49 7.77 -2.91 -0.02 -2.52 16 38 H 0.34 1.22 8.90 -74.05 -0.66 0.56 16 39 H 0.33 2.23 8.90 -74.05 -0.66 1.57 16 Total: 0.00 -59.48 347.14 -4.25 -63.73 By element: Atomic # 1 Polarization: -32.62 SS G_CDS: -2.78 Total: -35.41 kcal Atomic # 6 Polarization: 14.84 SS G_CDS: 2.95 Total: 17.79 kcal Atomic # 7 Polarization: 3.80 SS G_CDS: -0.67 Total: 3.13 kcal Atomic # 8 Polarization: -44.99 SS G_CDS: -3.12 Total: -48.11 kcal Atomic # 35 Polarization: -0.50 SS G_CDS: -0.63 Total: -1.13 kcal Total: -59.48 -4.25 -63.73 kcal The number of atoms in the molecule is 39 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. REAL300018430248.mol2 40 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 162.906 kcal (2) G-P(sol) polarization free energy of solvation -59.479 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 103.427 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.250 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.728 kcal (6) G-S(sol) free energy of system = (1) + (5) 99.177 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.11 seconds