Wall clock time and date at job start Mon Jan 13 2020 22:15:14 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 1.22262 * 1 3 3 O 1.22255 * 119.99905 * 2 1 4 4 C 1.47791 * 119.99562 * 179.97438 * 2 1 3 5 5 C 1.39670 * 120.00684 * 0.02562 * 4 2 1 6 6 C 1.37816 * 120.01185 * 179.74382 * 5 4 2 7 7 C 1.39537 * 120.02744 * 0.27927 * 6 5 4 8 8 C 1.48046 * 119.99464 * 179.97438 * 7 6 5 9 9 O 1.21518 * 119.99947 * 125.56182 * 8 7 6 10 10 N 1.34776 * 119.99701 * 305.55842 * 8 7 6 11 11 C 1.46931 * 120.63044 * 3.95755 * 10 8 7 12 12 C 1.52765 * 109.00397 * 233.58345 * 11 10 8 13 13 C 1.53045 * 109.38347 * 305.58607 * 12 11 10 14 14 C 1.53038 * 109.53692 * 61.24313 * 13 12 11 15 15 C 1.52998 * 109.49524 * 178.68475 * 14 13 12 16 Xx 1.57000 * 109.47216 * 294.08506 * 15 14 13 17 16 O 1.41997 * 120.00293 * 144.87992 * 16 15 14 18 17 O 1.42002 * 119.99434 * 324.87539 * 16 15 14 19 18 C 1.46925 * 120.63117 * 184.23295 * 10 8 7 20 19 C 1.39658 * 120.01456 * 359.95114 * 7 6 5 21 20 Br 1.89101 * 120.00890 * 180.02562 * 20 7 6 22 21 C 1.37944 * 119.98355 * 0.02562 * 20 7 6 23 22 H 1.08000 * 119.99341 * 0.02562 * 5 4 2 24 23 H 1.08001 * 119.98678 * 180.25458 * 6 5 4 25 24 H 1.08997 * 109.58643 * 353.41290 * 11 10 8 26 25 H 1.08996 * 109.58871 * 113.84288 * 11 10 8 27 26 H 1.09002 * 109.56210 * 185.55182 * 12 11 10 28 27 H 1.08999 * 109.36362 * 65.49962 * 12 11 10 29 28 H 1.09003 * 109.45660 * 301.22212 * 13 12 11 30 29 H 1.08998 * 109.44622 * 181.25993 * 13 12 11 31 30 H 1.09003 * 109.50023 * 58.58647 * 14 13 12 32 31 H 1.08999 * 109.47094 * 54.08771 * 15 14 13 33 32 H 1.09007 * 109.46787 * 174.08512 * 15 14 13 34 33 H 0.96697 * 113.99868 * 179.97438 * 17 16 15 35 34 H 0.96703 * 113.99713 * 180.02562 * 18 16 15 36 35 H 1.08996 * 109.58933 * 246.15787 * 19 10 8 37 36 H 1.09007 * 109.58325 * 6.58212 * 19 10 8 38 37 H 1.08003 * 120.01595 * 179.97438 * 22 20 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 1.0588 0.0000 4 6 1.9615 -1.2800 0.0006 5 6 1.2632 -2.4896 0.0006 6 6 1.9521 -3.6832 -0.0042 7 6 3.3474 -3.6841 -0.0032 8 6 4.0867 -4.9668 -0.0078 9 8 4.9210 -5.1841 -0.8642 10 7 3.8344 -5.8933 0.9379 11 6 2.7692 -5.6820 1.9276 12 6 3.3520 -5.8517 3.3295 13 6 4.0434 -7.2133 3.4307 14 6 5.1888 -7.2822 2.4181 15 6 5.9000 -8.6311 2.5426 16 8 6.6734 -9.9691 4.6217 17 8 7.1733 -7.5627 4.5295 18 6 4.6232 -7.1312 1.0024 19 6 4.0468 -2.4753 0.0017 20 35 5.9378 -2.4767 0.0023 21 6 3.3578 -1.2802 0.0060 22 1 0.1832 -2.4895 -0.0003 23 1 1.4117 -4.6183 -0.0084 24 1 2.3656 -4.6751 1.8207 25 1 1.9765 -6.4140 1.7733 26 1 2.5513 -5.7946 4.0670 27 1 4.0776 -5.0604 3.5176 28 1 3.3228 -8.0031 3.2183 29 1 4.4402 -7.3449 4.4374 30 1 5.8971 -6.4774 2.6147 31 1 5.1712 -9.4361 2.4485 32 1 6.6463 -8.7225 1.7534 33 1 7.1259 -9.9271 5.4752 34 1 7.5847 -7.7185 5.3906 35 1 3.9848 -7.9838 0.7711 36 1 5.4424 -7.0802 0.2851 37 1 3.8982 -0.3451 0.0102 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850765.mol2 38 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 22:15:14 Heat of formation + Delta-G solvation = -47.460479 kcal Electronic energy + Delta-G solvation = -25811.388825 eV Core-core repulsion = 21641.480497 eV Total energy + Delta-G solvation = -4169.908329 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.044 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -40.93511 -38.95090 -37.94882 -36.62235 -34.46332 -32.68039 -32.46967 -31.93381 -31.86423 -31.28978 -30.90398 -28.96437 -27.15164 -26.26642 -23.77141 -22.90332 -22.03284 -21.11497 -19.72656 -18.73345 -17.66241 -16.67121 -15.93344 -15.83869 -15.41911 -15.11777 -14.92736 -14.64579 -14.38436 -14.14633 -13.97474 -13.76386 -13.59793 -13.35781 -13.31552 -13.28703 -13.07357 -12.76651 -12.40264 -12.27027 -11.92449 -11.52877 -11.38183 -11.22667 -10.79839 -10.48179 -10.31300 -10.02243 -9.93535 -9.83396 -9.21956 -8.86951 -8.55803 -8.38965 -7.94871 -7.80281 -7.61419 -5.27577 -1.69688 0.99993 1.49397 1.80522 2.30305 2.57791 3.29708 3.54329 3.68427 3.76489 3.90873 4.09686 4.36787 4.47574 4.52923 4.57356 4.87088 4.92429 5.02711 5.07186 5.23253 5.33645 5.41515 5.51909 5.55443 5.70377 5.77606 5.79374 5.83547 5.88482 5.97118 6.12839 6.38198 6.58286 6.87819 7.00369 7.13073 7.54533 7.72242 7.81361 10.17044 10.56906 Molecular weight = 357.04amu Principal moments of inertia in cm(-1) A = 0.014534 B = 0.003772 C = 0.003351 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1926.087241 B = 7420.443758 C = 8353.519338 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.520 3.480 3 O -0.675 6.675 4 C -0.102 4.102 5 C -0.075 4.075 6 C -0.104 4.104 7 C -0.121 4.121 8 C 0.573 3.427 9 O -0.510 6.510 10 N -0.603 5.603 11 C 0.092 3.908 12 C -0.136 4.136 13 C -0.117 4.117 14 C -0.170 4.170 15 C 0.385 3.615 16 O -0.732 6.732 17 O -0.705 6.705 18 C 0.138 3.862 19 C -0.060 4.060 20 Br -0.048 7.048 21 C -0.059 4.059 22 H 0.142 0.858 23 H 0.131 0.869 24 H 0.105 0.895 25 H 0.077 0.923 26 H 0.087 0.913 27 H 0.074 0.926 28 H 0.072 0.928 29 H 0.089 0.911 30 H 0.131 0.869 31 H 0.142 0.858 32 H 0.140 0.860 33 H 0.327 0.673 34 H 0.328 0.672 35 H 0.085 0.915 36 H 0.110 0.890 37 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.658 -19.485 2.353 20.725 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 -0.593 6.593 2 C 0.354 3.646 3 O -0.590 6.590 4 C -0.105 4.105 5 C -0.094 4.094 6 C -0.123 4.123 7 C -0.126 4.126 8 C 0.362 3.638 9 O -0.384 6.384 10 N -0.337 5.337 11 C -0.030 4.030 12 C -0.174 4.174 13 C -0.154 4.154 14 C -0.189 4.189 15 C 0.341 3.659 16 O -0.563 6.563 17 O -0.535 6.535 18 C 0.014 3.986 19 C -0.141 4.141 20 Br 0.037 6.963 21 C -0.079 4.079 22 H 0.160 0.840 23 H 0.149 0.851 24 H 0.123 0.877 25 H 0.095 0.905 26 H 0.105 0.895 27 H 0.093 0.907 28 H 0.091 0.909 29 H 0.107 0.893 30 H 0.149 0.851 31 H 0.160 0.840 32 H 0.158 0.842 33 H 0.161 0.839 34 H 0.162 0.838 35 H 0.103 0.897 36 H 0.129 0.871 37 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 6.923 -19.118 0.487 20.339 hybrid contribution 0.609 -0.434 1.718 1.873 sum 7.532 -19.552 2.205 21.068 Atomic orbital electron populations 1.90746 1.16917 1.89948 1.61655 1.16681 0.86021 0.84444 0.77474 1.90756 1.73853 1.33128 1.61313 1.23249 0.93809 1.00558 0.92916 1.21581 1.01404 0.90784 0.95588 1.21142 0.91428 0.98911 1.00811 1.19392 0.94055 0.91227 1.07942 1.18425 0.81783 0.82901 0.80700 1.90794 1.33258 1.78114 1.36223 1.47847 1.35321 1.18773 1.31754 1.22112 0.89057 1.04577 0.87299 1.21856 1.01424 0.97443 0.96694 1.21672 0.95484 0.98454 0.99797 1.22918 0.99965 0.98211 0.97771 1.31597 0.90154 0.99349 0.44836 1.93425 1.81366 1.42907 1.38566 1.93441 1.82499 1.39226 1.38307 1.21253 0.97303 0.88549 0.91490 1.21693 0.90182 0.94768 1.07415 1.96668 1.02704 1.99254 1.97644 1.21490 0.94504 0.96305 0.95563 0.84008 0.85138 0.87675 0.90472 0.89474 0.90684 0.90891 0.89269 0.85097 0.84018 0.84243 0.83944 0.83758 0.89683 0.87140 0.83688 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 -22.42 17.23 -20.51 -0.35 -22.77 16 2 C 0.52 16.01 8.01 34.64 0.28 16.29 16 3 O -0.68 -22.75 17.23 -20.50 -0.35 -23.11 16 4 C -0.10 -2.42 5.88 -104.93 -0.62 -3.04 16 5 C -0.08 -1.44 9.58 -39.20 -0.38 -1.82 16 6 C -0.10 -1.55 7.42 -39.25 -0.29 -1.84 16 7 C -0.12 -1.92 4.88 -104.86 -0.51 -2.44 16 8 C 0.57 7.79 6.52 -12.24 -0.08 7.71 16 9 O -0.51 -8.07 15.32 5.35 0.08 -7.99 16 10 N -0.60 -5.53 2.98 -174.07 -0.52 -6.05 16 11 C 0.09 0.71 5.51 -3.93 -0.02 0.69 16 12 C -0.14 -0.99 6.06 -26.83 -0.16 -1.15 16 13 C -0.12 -0.70 5.17 -26.69 -0.14 -0.84 16 14 C -0.17 -0.92 2.26 -90.50 -0.20 -1.13 16 15 C 0.39 1.53 8.78 37.16 0.33 1.85 16 16 O -0.73 -11.13 17.78 -57.73 -1.03 -12.16 16 17 O -0.70 -10.59 16.87 -57.73 -0.97 -11.56 16 18 C 0.14 0.73 5.71 -3.71 -0.02 0.71 16 19 C -0.06 -1.10 6.24 -39.16 -0.24 -1.35 16 20 Br -0.05 -0.80 31.78 -68.01 -2.16 -2.96 16 21 C -0.06 -1.25 9.32 -39.17 -0.37 -1.62 16 22 H 0.14 2.69 7.63 -52.49 -0.40 2.29 16 23 H 0.13 1.44 7.39 -52.49 -0.39 1.05 16 24 H 0.11 1.03 4.75 -51.93 -0.25 0.78 16 25 H 0.08 0.42 8.14 -51.93 -0.42 -0.01 16 26 H 0.09 0.54 8.14 -51.93 -0.42 0.12 16 27 H 0.07 0.71 8.14 -51.93 -0.42 0.28 16 28 H 0.07 0.27 8.14 -51.93 -0.42 -0.15 16 29 H 0.09 0.75 8.14 -51.93 -0.42 0.32 16 30 H 0.13 1.13 7.72 -51.93 -0.40 0.73 16 31 H 0.14 0.04 8.14 -51.93 -0.42 -0.39 16 32 H 0.14 0.05 8.14 -51.92 -0.42 -0.37 16 33 H 0.33 4.44 8.90 45.56 0.41 4.84 16 34 H 0.33 4.46 8.90 45.56 0.41 4.86 16 35 H 0.09 0.18 8.14 -51.93 -0.42 -0.25 16 36 H 0.11 0.64 7.03 -51.92 -0.36 0.27 16 37 H 0.15 3.23 7.63 -52.48 -0.40 2.82 16 LS Contribution 335.63 15.07 5.06 5.06 Total: -1.00 -44.82 335.63 -7.45 -52.27 By element: Atomic # 1 Polarization: 22.00 SS G_CDS: -4.77 Total: 17.23 kcal Atomic # 6 Polarization: 14.47 SS G_CDS: -2.43 Total: 12.04 kcal Atomic # 7 Polarization: -5.53 SS G_CDS: -0.52 Total: -6.05 kcal Atomic # 8 Polarization: -74.96 SS G_CDS: -2.63 Total: -77.59 kcal Atomic # 35 Polarization: -0.80 SS G_CDS: -2.16 Total: -2.96 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -44.82 -7.45 -52.27 kcal The number of atoms in the molecule is 37 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. REAL300009850765.mol2 38 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 4.810 kcal (2) G-P(sol) polarization free energy of solvation -44.822 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -40.012 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.449 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.271 kcal (6) G-S(sol) free energy of system = (1) + (5) -47.460 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds