Wall clock time and date at job start Mon Jan 13 2020 22:40:36 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 * 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 1.22271 * 1 3 3 O 1.22264 * 119.99967 * 2 1 4 4 C 1.47733 * 119.99454 * 180.02562 * 2 1 3 5 5 C 1.39863 * 120.60390 * 5.10268 * 4 2 1 6 6 C 1.38628 * 118.32600 * 180.26516 * 5 4 2 7 7 Br 1.89102 * 120.27945 * 179.76808 * 6 5 4 8 8 C 1.38646 * 119.44472 * 359.74950 * 6 5 4 9 9 N 1.31683 * 121.18391 * 359.97438 * 8 6 5 10 10 C 1.32387 * 121.82743 * 359.97438 * 9 8 6 11 11 C 1.48340 * 119.79247 * 179.97438 * 10 9 8 12 12 O 1.21489 * 120.00084 * 103.73034 * 11 10 9 13 13 N 1.34772 * 119.99615 * 283.73290 * 11 10 9 14 14 C 1.46928 * 120.63121 * 174.92031 * 13 11 10 15 15 C 1.53188 * 108.78103 * 126.41156 * 14 13 11 16 16 C 1.53037 * 109.31176 * 54.63611 * 15 14 13 17 17 C 1.53046 * 109.53886 * 298.63762 * 16 15 14 18 Xx 1.56996 * 109.49799 * 181.31242 * 17 16 15 19 18 O 1.42001 * 119.99845 * 149.99517 * 18 17 16 20 19 O 1.42002 * 120.00224 * 330.00384 * 18 17 16 21 20 C 1.46926 * 120.63364 * 354.94253 * 13 11 10 22 21 H 1.07998 * 120.83607 * 0.03551 * 5 4 2 23 22 H 1.08001 * 119.41085 * 179.97438 * 8 6 5 24 23 H 1.09008 * 109.58588 * 6.62182 * 14 13 11 25 24 H 1.09002 * 109.70245 * 246.27349 * 14 13 11 26 25 H 1.09006 * 109.49561 * 294.68684 * 15 14 13 27 26 H 1.08995 * 109.50170 * 174.58979 * 15 14 13 28 27 H 1.08993 * 109.46518 * 178.61904 * 16 15 14 29 28 H 1.09000 * 109.45002 * 58.64475 * 16 15 14 30 29 H 1.08997 * 109.49302 * 301.38111 * 17 16 15 31 30 H 0.96699 * 113.99896 * 180.02562 * 19 18 17 32 31 H 0.96698 * 114.00013 * 359.97438 * 20 18 17 33 32 H 1.09000 * 109.58729 * 113.79971 * 21 13 11 34 33 H 1.08998 * 109.58652 * 353.36902 * 21 13 11 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 1.2227 0.0000 0.0000 3 8 1.8340 1.0588 0.0000 4 6 1.9613 -1.2795 -0.0006 5 6 1.2788 -2.4955 -0.1082 6 6 2.0183 -3.6680 -0.0982 7 35 1.1516 -5.3432 -0.2338 8 6 3.3988 -3.6021 0.0117 9 7 4.0209 -2.4453 0.1063 10 6 3.3631 -1.2964 0.1007 11 6 4.1096 -0.0192 0.2104 12 8 4.2803 0.6711 -0.7746 13 7 4.5985 0.3752 1.4028 14 6 5.4337 1.5794 1.5081 15 6 4.8321 2.5055 2.5697 16 6 4.6725 1.7346 3.8821 17 6 3.7178 0.5572 3.6712 18 8 2.3063 -0.8835 5.2968 19 8 4.5792 -0.2392 5.9809 20 6 4.3068 -0.3911 2.6220 21 1 0.2024 -2.5206 -0.1931 22 1 3.9745 -4.5159 0.0199 23 1 5.4578 2.0926 0.5467 24 1 6.4465 1.2999 1.7985 25 1 3.8569 2.8584 2.2341 26 1 5.4936 3.3575 2.7264 27 1 4.2674 2.3981 4.6461 28 1 5.6444 1.3608 4.2040 29 1 2.7530 0.9285 3.3258 30 1 2.2836 -1.3286 6.1550 31 1 5.3708 0.2444 5.7078 32 1 5.2267 -0.8332 3.0045 33 1 3.5873 -1.1779 2.3957 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850837.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 22:40:36 Heat of formation + Delta-G solvation = -73.623898 kcal Electronic energy + Delta-G solvation = -25018.265859 eV Core-core repulsion = 20937.334707 eV Total energy + Delta-G solvation = -4080.931152 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 344.024 amu Computer time = 0.90 seconds Orbital eigenvalues (eV) -42.28045 -40.78837 -39.40812 -38.73896 -35.25964 -34.68996 -34.15314 -33.24327 -32.96104 -32.72540 -32.18269 -30.90904 -27.34972 -25.79492 -25.36108 -24.08275 -22.41197 -21.19312 -20.69880 -19.17729 -18.18287 -17.86528 -17.42793 -16.49396 -16.40568 -16.06840 -15.89003 -15.65113 -15.56795 -15.44926 -15.17103 -15.02176 -14.97749 -14.61595 -14.35554 -14.13173 -13.90143 -13.50244 -12.80181 -12.51948 -12.41859 -12.15792 -11.83148 -11.52561 -11.25270 -11.06444 -11.04297 -10.98642 -10.55131 -10.43334 -10.22931 -10.14585 -10.00358 -9.89726 -6.63969 -2.42948 -0.76676 -0.29663 0.19764 1.22251 1.43425 2.05643 2.52172 2.64207 2.76562 3.09619 3.25352 3.33482 3.46914 3.52989 3.55319 3.64539 3.72856 3.82072 4.10786 4.19968 4.21682 4.43531 4.49367 4.51552 4.67679 4.70949 4.80972 5.04055 5.05235 5.17301 5.68447 6.27037 6.44060 6.73739 6.85614 7.64852 8.00613 Molecular weight = 344.02amu Principal moments of inertia in cm(-1) A = 0.013095 B = 0.004686 C = 0.004158 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2137.753755 B = 5973.458331 C = 6732.263589 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.508 3.492 3 O -0.680 6.680 4 C -0.185 4.185 5 C -0.017 4.017 6 C -0.138 4.138 7 Br 0.004 6.996 8 C 0.146 3.854 9 N -0.453 5.453 10 C 0.114 3.886 11 C 0.616 3.384 12 O -0.523 6.523 13 N -0.586 5.586 14 C 0.087 3.913 15 C -0.104 4.104 16 C -0.157 4.157 17 C 0.342 3.658 18 O -0.718 6.718 19 O -0.742 6.742 20 C 0.075 3.925 21 H 0.146 0.854 22 H 0.219 0.781 23 H 0.099 0.901 24 H 0.134 0.866 25 H 0.064 0.936 26 H 0.172 0.828 27 H 0.130 0.870 28 H 0.148 0.852 29 H 0.131 0.869 30 H 0.333 0.667 31 H 0.318 0.682 32 H 0.149 0.851 33 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.034 -5.691 1.506 14.302 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 -0.629 6.629 2 C 0.345 3.655 3 O -0.596 6.596 4 C -0.191 4.191 5 C -0.045 4.045 6 C -0.219 4.219 7 Br 0.088 6.912 8 C -0.015 4.015 9 N -0.164 5.164 10 C -0.025 4.025 11 C 0.403 3.597 12 O -0.396 6.396 13 N -0.323 5.323 14 C -0.033 4.033 15 C -0.142 4.142 16 C -0.194 4.194 17 C 0.313 3.687 18 O -0.549 6.549 19 O -0.569 6.569 20 C -0.047 4.047 21 H 0.164 0.836 22 H 0.235 0.765 23 H 0.117 0.883 24 H 0.152 0.848 25 H 0.082 0.918 26 H 0.189 0.811 27 H 0.148 0.852 28 H 0.166 0.834 29 H 0.149 0.851 30 H 0.167 0.833 31 H 0.151 0.849 32 H 0.167 0.833 33 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 12.921 -5.544 0.475 14.068 hybrid contribution -1.478 -0.244 0.627 1.624 sum 11.443 -5.787 1.102 12.870 Atomic orbital electron populations 1.90727 1.18666 1.90778 1.62761 1.17038 0.85916 0.85889 0.76701 1.90722 1.73187 1.34045 1.61658 1.23232 0.94876 0.99763 1.01189 1.21873 1.01578 0.89870 0.91141 1.23252 0.97054 0.93429 1.08207 1.96725 1.78941 1.18522 1.96973 1.23634 0.89723 0.96888 0.91220 1.67802 1.38812 0.96953 1.12807 1.21286 0.90399 0.93730 0.97096 1.17452 0.75609 0.83282 0.83382 1.90720 1.56838 1.54282 1.37757 1.47973 1.51212 1.30029 1.03058 1.22459 0.95038 0.83523 1.02231 1.22464 1.04403 0.98973 0.88354 1.23242 1.01669 0.92951 1.01521 1.33076 1.03625 0.83117 0.48861 1.93444 1.46626 1.77680 1.37144 1.94162 1.34820 1.77330 1.50616 1.22249 1.05195 0.94270 0.82972 0.83577 0.76473 0.88284 0.84795 0.91752 0.81061 0.85165 0.83379 0.85111 0.83270 0.84882 0.83299 0.90276 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 -0.71 -49.06 17.33 17.88 0.31 -48.75 16 2 C 0.51 31.82 7.98 70.33 0.56 32.39 16 3 O -0.68 -43.91 14.65 24.12 0.35 -43.56 16 4 C -0.18 -9.22 5.91 -19.81 -0.12 -9.34 16 5 C -0.02 -0.73 9.47 22.76 0.22 -0.51 16 6 C -0.14 -4.46 6.25 22.46 0.14 -4.32 16 7 Br 0.00 0.09 33.73 -20.37 -0.69 -0.60 16 8 C 0.15 4.23 10.93 84.81 0.93 5.16 16 9 N -0.45 -15.74 10.26 -183.81 -1.89 -17.63 16 10 C 0.11 4.90 4.51 42.32 0.19 5.09 16 11 C 0.62 25.56 5.22 86.93 0.45 26.01 16 12 O -0.52 -25.23 15.54 15.61 0.24 -24.99 16 13 N -0.59 -17.13 2.97 -821.74 -2.44 -19.57 16 14 C 0.09 1.56 6.44 86.36 0.56 2.12 16 15 C -0.10 -1.29 6.08 30.67 0.19 -1.11 16 16 C -0.16 -2.02 4.84 30.62 0.15 -1.88 16 17 C 0.34 8.99 5.69 30.68 0.17 9.16 16 18 O -0.72 -34.44 17.78 -127.47 -2.27 -36.71 16 19 O -0.74 -28.25 17.65 -127.47 -2.25 -30.50 16 20 C 0.08 2.02 6.32 86.36 0.55 2.56 16 21 H 0.15 6.37 7.74 -2.91 -0.02 6.34 16 22 H 0.22 4.11 8.06 -2.91 -0.02 4.09 16 23 H 0.10 2.27 7.00 -2.38 -0.02 2.25 16 24 H 0.13 1.16 8.14 -2.39 -0.02 1.14 16 25 H 0.06 1.27 8.14 -2.38 -0.02 1.25 16 26 H 0.17 0.47 8.14 -2.39 -0.02 0.45 16 27 H 0.13 1.42 8.14 -2.39 -0.02 1.40 16 28 H 0.15 0.91 6.83 -2.39 -0.02 0.89 16 29 H 0.13 4.10 8.14 -2.39 -0.02 4.08 16 30 H 0.33 14.80 9.20 -74.06 -0.68 14.12 16 31 H 0.32 8.23 7.00 -74.06 -0.52 7.71 16 32 H 0.15 2.83 8.14 -2.39 -0.02 2.81 16 33 H 0.08 2.71 6.37 -2.39 -0.02 2.69 16 Total: -1.00 -101.68 310.62 -6.05 -107.74 By element: Atomic # 1 Polarization: 50.64 SS G_CDS: -1.41 Total: 49.23 kcal Atomic # 6 Polarization: 61.36 SS G_CDS: 3.98 Total: 65.34 kcal Atomic # 7 Polarization: -32.87 SS G_CDS: -4.33 Total: -37.20 kcal Atomic # 8 Polarization: -180.90 SS G_CDS: -3.61 Total: -184.51 kcal Atomic # 35 Polarization: 0.09 SS G_CDS: -0.69 Total: -0.60 kcal Total: -101.68 -6.05 -107.74 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. REAL300009850837.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 34.114 kcal (2) G-P(sol) polarization free energy of solvation -101.683 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -67.569 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.054 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.738 kcal (6) G-S(sol) free energy of system = (1) + (5) -73.624 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.90 seconds