Wall clock time and date at job start Mon Jan 13 2020 22:53:45 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 1.22256 * 1 3 3 O 1.22257 * 120.00376 * 2 1 4 4 C 1.47799 * 120.00103 * 179.97438 * 2 1 3 5 5 C 1.39664 * 120.00149 * 0.02562 * 4 2 1 6 6 C 1.37813 * 120.00934 * 180.02562 * 5 4 2 7 7 C 1.39542 * 120.02901 * 359.97438 * 6 5 4 8 8 C 1.48046 * 119.99555 * 179.97438 * 7 6 5 9 9 O 1.21522 * 119.99836 * 140.93150 * 8 7 6 10 10 N 1.34775 * 119.99517 * 320.93340 * 8 7 6 11 11 C 1.47530 * 125.66313 * 354.76890 * 10 8 7 12 12 C 1.55138 * 104.99465 * 203.90622 * 11 10 8 13 13 C 1.53948 * 101.42563 * 324.25574 * 12 11 10 14 14 C 1.52511 * 115.78411 * 264.92420 * 13 12 11 15 15 C 1.54015 * 86.67545 * 217.22415 * 14 13 12 16 16 C 1.53003 * 113.57048 * 139.08145 * 15 14 13 17 Xx 1.57003 * 109.47064 * 176.40391 * 16 15 14 18 17 O 1.42003 * 119.99893 * 269.99866 * 17 16 15 19 18 O 1.41997 * 120.00127 * 89.99420 * 17 16 15 20 19 C 1.52657 * 115.85906 * 163.34650 * 13 12 11 21 20 C 1.47340 * 125.65063 * 174.74444 * 10 8 7 22 21 C 1.39657 * 120.01138 * 0.25355 * 7 6 5 23 22 Br 1.89099 * 120.00859 * 179.74662 * 22 7 6 24 23 C 1.37946 * 119.98565 * 359.49348 * 22 7 6 25 24 H 1.07994 * 119.99940 * 359.97438 * 5 4 2 26 25 H 1.08007 * 119.98758 * 180.02562 * 6 5 4 27 26 H 1.08997 * 110.33225 * 322.78747 * 11 10 8 28 27 H 1.08999 * 110.33433 * 85.02562 * 11 10 8 29 28 H 1.08999 * 111.03475 * 206.21876 * 12 11 10 30 29 H 1.09000 * 111.03181 * 82.29056 * 12 11 10 31 30 H 1.09000 * 113.67761 * 102.77448 * 14 13 12 32 31 H 1.08997 * 113.76275 * 331.68171 * 14 13 12 33 32 H 1.08997 * 113.57191 * 269.77503 * 15 14 13 34 33 H 1.09002 * 109.47391 * 296.40240 * 16 15 14 35 34 H 1.08995 * 109.47318 * 56.40498 * 16 15 14 36 35 H 0.96703 * 114.00280 * 179.97438 * 18 17 16 37 36 H 0.96703 * 113.99828 * 179.97438 * 19 17 16 38 37 H 1.08994 * 113.68119 * 28.28454 * 20 13 12 39 38 H 1.09008 * 113.72368 * 257.13738 * 20 13 12 40 39 H 1.09000 * 109.98190 * 58.70935 * 21 10 8 41 40 H 1.08990 * 110.01464 * 297.43888 * 21 10 8 42 41 H 1.07994 * 120.01402 * 180.23424 * 24 22 7 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 1.2226 0.0000 0.0000 3 8 1.8339 1.0587 0.0000 4 6 1.9616 -1.2800 0.0006 5 6 1.2633 -2.4895 0.0006 6 6 1.9522 -3.6831 0.0016 7 6 3.3477 -3.6840 0.0022 8 6 4.0870 -4.9666 0.0039 9 8 5.0986 -5.0857 -0.6589 10 7 3.6380 -6.0021 0.7405 11 6 2.4933 -5.9638 1.6704 12 6 2.7555 -7.1145 2.6774 13 6 3.4043 -8.1737 1.7679 14 6 2.4597 -9.2263 1.1971 15 6 3.6095 -10.2329 1.3893 16 6 3.1504 -11.5915 1.9225 17 8 4.7038 -13.3822 0.8778 18 8 5.1630 -12.6354 3.1758 19 6 4.1551 -9.2947 2.4821 20 6 4.2088 -7.3604 0.7502 21 6 4.0469 -2.4751 0.0070 22 35 5.9379 -2.4764 0.0150 23 6 3.3579 -1.2800 0.0006 24 1 0.1834 -2.4896 0.0006 25 1 1.4119 -4.6183 0.0012 26 1 2.4592 -5.0062 2.1899 27 1 1.5617 -6.1368 1.1317 28 1 1.8218 -7.4827 3.1025 29 1 3.4430 -6.7985 3.4621 30 1 2.1956 -9.0573 0.1532 31 1 1.5929 -9.4263 1.8269 32 1 4.2636 -10.3183 0.5216 33 1 2.7269 -11.4666 2.9190 34 1 2.3947 -12.0069 1.2560 35 1 5.4750 -13.9491 1.0161 36 1 5.8960 -13.2642 3.1255 37 1 3.7711 -9.5133 3.4785 38 1 5.2389 -9.1803 2.4598 39 1 5.2564 -7.3221 1.0488 40 1 4.1200 -7.8094 -0.2389 41 1 3.8982 -0.3450 0.0005 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850878.mol2 42 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 22:53:45 Heat of formation + Delta-G solvation = -16.443833 kcal Electronic energy + Delta-G solvation = -28615.499320 eV Core-core repulsion = 24163.172215 eV Total energy + Delta-G solvation = -4452.327105 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 383.060 amu Computer time = 2.11 seconds Orbital eigenvalues (eV) -41.57646 -39.83746 -38.33521 -36.61142 -36.42438 -32.66152 -32.09001 -31.86539 -31.75446 -31.33159 -30.68477 -29.79531 -28.85009 -27.09041 -26.86302 -24.56670 -23.22998 -21.98053 -21.40793 -19.95270 -19.34396 -18.66899 -17.39295 -16.80490 -16.24037 -16.03267 -15.34442 -15.24762 -15.03854 -14.85962 -14.48891 -14.30669 -13.99003 -13.91701 -13.74288 -13.46078 -13.35918 -13.24384 -13.07966 -12.97473 -12.79903 -12.66147 -12.51011 -12.22833 -12.03576 -11.85261 -11.53773 -11.12432 -11.04443 -10.70988 -10.43963 -10.30994 -10.06919 -9.98685 -9.46527 -8.95432 -8.83692 -8.51976 -8.30689 -7.93160 -7.78693 -7.58928 -5.33845 -1.73634 1.02413 1.57151 1.93085 2.65030 2.82192 3.05337 3.21537 3.34005 3.56469 3.65574 3.73853 3.88340 4.00610 4.18566 4.38768 4.58366 4.64392 4.70241 4.73607 4.83978 5.02330 5.10417 5.19486 5.24734 5.30428 5.35342 5.39144 5.48271 5.48819 5.56506 5.62984 5.79910 5.84293 5.91842 6.04769 6.21247 6.46052 6.64012 7.04840 7.18712 7.25246 7.49508 7.66931 8.06890 10.18728 10.59072 Molecular weight = 383.06amu Principal moments of inertia in cm(-1) A = 0.014064 B = 0.002493 C = 0.002206 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1990.462170 B =11229.354645 C =12691.860519 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.520 3.480 3 O -0.676 6.676 4 C -0.102 4.102 5 C -0.079 4.079 6 C -0.102 4.102 7 C -0.121 4.121 8 C 0.577 3.423 9 O -0.509 6.509 10 N -0.618 5.618 11 C 0.096 3.904 12 C -0.118 4.118 13 C -0.095 4.095 14 C -0.087 4.087 15 C -0.179 4.179 16 C 0.391 3.609 17 O -0.731 6.731 18 O -0.721 6.721 19 C -0.111 4.111 20 C 0.133 3.867 21 C -0.058 4.058 22 Br -0.044 7.044 23 C -0.062 4.062 24 H 0.140 0.860 25 H 0.129 0.871 26 H 0.085 0.915 27 H 0.074 0.926 28 H 0.090 0.910 29 H 0.087 0.913 30 H 0.101 0.899 31 H 0.104 0.896 32 H 0.142 0.858 33 H 0.138 0.862 34 H 0.137 0.863 35 H 0.327 0.673 36 H 0.328 0.672 37 H 0.102 0.898 38 H 0.091 0.909 39 H 0.079 0.921 40 H 0.073 0.927 41 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.234 -21.463 5.917 22.375 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 -0.594 6.594 2 C 0.354 3.646 3 O -0.591 6.591 4 C -0.105 4.105 5 C -0.097 4.097 6 C -0.121 4.121 7 C -0.126 4.126 8 C 0.366 3.634 9 O -0.384 6.384 10 N -0.354 5.354 11 C -0.027 4.027 12 C -0.155 4.155 13 C -0.095 4.095 14 C -0.124 4.124 15 C -0.196 4.196 16 C 0.348 3.652 17 O -0.562 6.562 18 O -0.551 6.551 19 C -0.149 4.149 20 C 0.011 3.989 21 C -0.138 4.138 22 Br 0.042 6.958 23 C -0.082 4.082 24 H 0.158 0.842 25 H 0.147 0.853 26 H 0.104 0.896 27 H 0.092 0.908 28 H 0.108 0.892 29 H 0.105 0.895 30 H 0.120 0.880 31 H 0.122 0.878 32 H 0.160 0.840 33 H 0.156 0.844 34 H 0.155 0.845 35 H 0.161 0.839 36 H 0.162 0.838 37 H 0.120 0.880 38 H 0.110 0.890 39 H 0.097 0.903 40 H 0.091 0.909 41 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges 2.138 -20.120 5.422 20.947 hybrid contribution 1.074 -1.529 0.036 1.869 sum 3.212 -21.649 5.458 22.556 Atomic orbital electron populations 1.90737 1.16959 1.89982 1.61719 1.16684 0.86001 0.84469 0.77424 1.90752 1.73858 1.33181 1.61322 1.23227 0.93856 1.00497 0.92967 1.21558 1.01265 0.90879 0.96022 1.21241 0.91704 0.98734 1.00394 1.19441 0.93879 0.91467 1.07844 1.18001 0.83833 0.82577 0.78970 1.90833 1.23621 1.82106 1.41812 1.48358 1.32841 1.10027 1.44191 1.22551 0.89259 1.00255 0.90606 1.22682 1.01628 0.94115 0.97122 1.21921 0.96671 0.93987 0.96963 1.23110 0.94866 0.89971 1.04491 1.24163 1.02519 0.89040 1.03916 1.31971 0.56788 0.71854 1.04580 1.93412 1.49674 1.65779 1.47308 1.93413 1.51537 1.63489 1.46671 1.23047 1.02713 0.91993 0.97129 1.21486 0.97625 0.81528 0.98266 1.21772 0.90495 0.94802 1.06730 1.96656 1.02406 1.99177 1.97558 1.21480 0.94460 0.96314 0.95910 0.84209 0.85310 0.89614 0.90835 0.89168 0.89460 0.88005 0.87803 0.84005 0.84387 0.84466 0.83858 0.83820 0.88003 0.88995 0.90301 0.90885 0.83782 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 -0.68 -22.62 17.23 -20.51 -0.35 -22.98 16 2 C 0.52 16.19 8.01 34.64 0.28 16.47 16 3 O -0.68 -22.97 17.23 -20.51 -0.35 -23.32 16 4 C -0.10 -2.48 5.88 -104.93 -0.62 -3.09 16 5 C -0.08 -1.55 9.58 -39.20 -0.38 -1.93 16 6 C -0.10 -1.58 8.21 -39.25 -0.32 -1.90 16 7 C -0.12 -2.05 5.36 -104.86 -0.56 -2.61 16 8 C 0.58 8.77 7.10 -12.24 -0.09 8.69 16 9 O -0.51 -9.15 15.23 5.35 0.08 -9.07 16 10 N -0.62 -6.50 3.34 -171.82 -0.57 -7.07 16 11 C 0.10 0.70 5.28 -2.35 -0.01 0.69 16 12 C -0.12 -0.47 6.44 -25.11 -0.16 -0.63 16 13 C -0.09 -0.33 0.92 -154.41 -0.14 -0.47 16 14 C -0.09 -0.04 6.89 -26.45 -0.18 -0.22 16 15 C -0.18 -0.37 4.25 -89.59 -0.38 -0.75 16 16 C 0.39 0.81 8.98 37.16 0.33 1.14 16 17 O -0.73 -10.74 17.78 -57.73 -1.03 -11.77 16 18 O -0.72 -10.19 17.78 -57.73 -1.03 -11.22 16 19 C -0.11 -0.36 6.98 -26.38 -0.18 -0.54 16 20 C 0.13 1.01 6.24 -3.52 -0.02 0.99 16 21 C -0.06 -1.11 6.24 -39.16 -0.24 -1.35 16 22 Br -0.04 -0.77 31.17 -68.01 -2.12 -2.89 16 23 C -0.06 -1.36 9.32 -39.17 -0.37 -1.72 16 24 H 0.14 2.70 7.63 -52.49 -0.40 2.30 16 25 H 0.13 1.48 6.01 -52.48 -0.32 1.17 16 26 H 0.09 0.77 7.37 -51.93 -0.38 0.38 16 27 H 0.07 0.43 6.97 -51.93 -0.36 0.07 16 28 H 0.09 0.14 7.98 -51.93 -0.41 -0.27 16 29 H 0.09 0.41 8.14 -51.93 -0.42 -0.01 16 30 H 0.10 0.07 8.03 -51.93 -0.42 -0.34 16 31 H 0.10 -0.23 7.99 -51.93 -0.41 -0.65 16 32 H 0.14 0.53 8.14 -51.93 -0.42 0.10 16 33 H 0.14 -0.19 7.88 -51.93 -0.41 -0.60 16 34 H 0.14 -0.18 8.14 -51.93 -0.42 -0.60 16 35 H 0.33 4.30 8.90 45.56 0.41 4.71 16 36 H 0.33 4.19 8.90 45.56 0.41 4.60 16 37 H 0.10 0.20 7.92 -51.93 -0.41 -0.21 16 38 H 0.09 0.48 8.01 -51.92 -0.42 0.06 16 39 H 0.08 0.70 7.99 -51.93 -0.41 0.29 16 40 H 0.07 0.55 7.89 -51.93 -0.41 0.14 16 41 H 0.14 3.28 7.63 -52.49 -0.40 2.88 16 LS Contribution 366.96 15.07 5.53 5.53 Total: -1.00 -47.48 366.96 -8.51 -55.99 By element: Atomic # 1 Polarization: 19.65 SS G_CDS: -5.63 Total: 14.03 kcal Atomic # 6 Polarization: 15.81 SS G_CDS: -3.05 Total: 12.76 kcal Atomic # 7 Polarization: -6.50 SS G_CDS: -0.57 Total: -7.07 kcal Atomic # 8 Polarization: -75.67 SS G_CDS: -2.68 Total: -78.35 kcal Atomic # 35 Polarization: -0.77 SS G_CDS: -2.12 Total: -2.89 kcal Total LS contribution 5.53 Total: 5.53 kcal Total: -47.48 -8.51 -55.99 kcal The number of atoms in the molecule is 41 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. REAL300009850878.mol2 42 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 39.547 kcal (2) G-P(sol) polarization free energy of solvation -47.478 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -7.931 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.513 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.991 kcal (6) G-S(sol) free energy of system = (1) + (5) -16.444 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.11 seconds