Wall clock time and date at job start Tue Jan 14 2020 11:06:14 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 1.21921 * 1 3 3 O 1.21912 * 120.00439 * 2 1 4 4 C 1.50700 * 119.99647 * 179.97438 * 2 1 3 5 5 C 1.53006 * 109.47316 * 0.02562 * 4 2 1 6 6 C 1.53001 * 109.47390 * 180.02562 * 5 4 2 7 7 N 1.46499 * 109.47154 * 180.02562 * 6 5 4 8 8 C 1.34775 * 119.99934 * 179.97438 * 7 6 5 9 9 O 1.21582 * 119.99786 * 0.02562 * 8 7 6 10 10 N 1.34769 * 119.99995 * 179.97438 * 8 7 6 11 11 C 1.39186 * 120.00048 * 185.67844 * 10 8 7 12 12 C 1.35159 * 120.00780 * 25.09454 * 11 10 8 13 13 C 1.40131 * 122.28249 * 180.02562 * 12 11 10 14 14 C 1.34671 * 122.50348 * 359.97438 * 13 12 11 15 15 C 1.47643 * 120.35127 * 0.02562 * 14 13 12 16 16 C 1.48119 * 117.50484 * 359.72655 * 15 14 13 17 17 N 1.32245 * 116.67309 * 179.68236 * 16 15 14 18 Xx 1.67117 * 100.50324 * 0.45181 * 17 16 15 19 18 N 1.32734 * 125.96775 * 179.97438 * 15 14 13 20 19 H 1.08999 * 109.47626 * 240.00618 * 4 2 1 21 20 H 1.08997 * 109.47426 * 120.00099 * 4 2 1 22 21 H 1.08999 * 109.46641 * 59.99558 * 5 4 2 23 22 H 1.08996 * 109.46887 * 299.99718 * 5 4 2 24 23 H 1.09001 * 109.47122 * 59.99536 * 6 5 4 25 24 H 1.09009 * 109.46743 * 299.99867 * 6 5 4 26 25 H 0.96996 * 119.99533 * 0.02562 * 7 6 5 27 26 H 0.97002 * 120.00215 * 5.68438 * 10 8 7 28 27 H 1.08001 * 118.86453 * 359.97305 * 12 11 10 29 28 H 1.07998 * 118.74507 * 179.97438 * 13 12 11 30 29 H 1.07991 * 119.82657 * 179.97438 * 14 13 12 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 1.0557 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 0.9783 -2.4681 0.0005 6 6 1.7432 -3.7932 0.0017 7 7 0.7911 -4.9066 0.0010 8 6 1.2403 -6.1773 0.0013 9 8 2.4357 -6.3995 0.0027 10 7 0.3645 -7.2016 0.0012 11 6 0.8238 -8.5100 0.1208 12 6 2.0067 -8.7585 0.7255 13 6 2.5147 -10.0564 0.8714 14 6 1.8611 -11.1442 0.4207 15 6 0.5577 -11.0033 -0.2583 16 6 0.0106 -9.6354 -0.4118 17 7 -1.1545 -9.5277 -1.0280 18 7 -0.1792 -11.9945 -0.7446 19 1 2.5992 -1.3627 0.8906 20 1 2.5993 -1.3634 -0.8893 21 1 0.3520 -2.4104 -0.8898 22 1 0.3514 -2.4101 0.8902 23 1 2.3693 -3.8505 0.8921 24 1 2.3705 -3.8514 -0.8879 25 1 -0.1625 -4.7292 -0.0005 26 1 -0.5860 -7.0270 -0.0824 27 1 2.5809 -7.9280 1.1090 28 1 3.4666 -10.1893 1.3640 29 1 2.2930 -12.1247 0.5560 RHF calculation, no. of doubly occupied orbitals= 47 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) 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 REAL300013458595.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:06:14 Heat of formation + Delta-G solvation = 45.491025 kcal Electronic energy + Delta-G solvation = -18256.038228 eV Core-core repulsion = 14912.032451 eV Total energy + Delta-G solvation = -3344.005777 eV No. of doubly occupied orbitals = 47 Molecular weight (most abundant/longest-lived isotopes) = 247.097 amu Computer time = 6.18 seconds Orbital eigenvalues (eV) -41.06878 -38.91935 -37.24746 -35.88974 -35.17005 -34.44515 -32.59383 -32.15080 -31.47775 -28.89494 -26.37702 -25.57170 -22.58896 -21.48068 -21.36449 -20.36974 -18.70001 -17.61419 -17.42002 -16.38486 -16.01030 -15.70049 -15.27340 -14.80257 -14.54430 -14.22143 -14.04175 -13.48781 -13.34320 -13.15636 -13.11746 -12.70978 -12.33611 -11.87133 -11.40877 -11.25226 -11.19461 -10.76054 -10.44580 -10.21476 -10.04759 -9.17369 -8.37323 -8.17228 -7.62506 -7.51514 -7.05639 -2.05646 -0.62008 1.23894 1.58318 2.09250 2.69533 3.13527 3.37131 3.82993 3.99382 4.17297 4.65069 4.73821 5.13615 5.26395 5.39877 5.44453 5.53991 5.60501 5.77418 5.81278 5.92062 6.03490 6.09329 6.34002 6.37787 6.46352 6.49660 6.57153 6.96894 7.03151 7.04870 7.56218 8.13706 10.57344 10.94473 Molecular weight = 247.10amu Principal moments of inertia in cm(-1) A = 0.056786 B = 0.003914 C = 0.003695 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 492.957373 B = 7151.526577 C = 7576.089013 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.489 3.511 3 O -0.704 6.704 4 C -0.180 4.180 5 C -0.106 4.106 6 C 0.132 3.868 7 N -0.726 5.726 8 C 0.703 3.297 9 O -0.562 6.562 10 N -0.667 5.667 11 C 0.243 3.757 12 C -0.162 4.162 13 C -0.002 4.002 14 C -0.129 4.129 15 C 0.195 3.805 16 C 0.143 3.857 17 N -0.381 5.381 18 N -0.288 5.288 19 H 0.061 0.939 20 H 0.061 0.939 21 H 0.067 0.933 22 H 0.068 0.932 23 H 0.069 0.931 24 H 0.068 0.932 25 H 0.402 0.598 26 H 0.415 0.585 27 H 0.173 0.827 28 H 0.153 0.847 29 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.818 -26.619 3.814 27.160 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 -0.616 6.616 2 C 0.325 3.675 3 O -0.621 6.621 4 C -0.221 4.221 5 C -0.144 4.144 6 C 0.009 3.991 7 N -0.380 5.380 8 C 0.403 3.597 9 O -0.439 6.439 10 N -0.311 5.311 11 C 0.137 3.863 12 C -0.189 4.189 13 C -0.026 4.026 14 C -0.155 4.155 15 C -0.034 4.034 16 C -0.091 4.091 17 N -0.138 5.138 18 N -0.046 5.046 19 H 0.080 0.920 20 H 0.079 0.921 21 H 0.086 0.914 22 H 0.087 0.913 23 H 0.087 0.913 24 H 0.086 0.914 25 H 0.237 0.763 26 H 0.251 0.749 27 H 0.190 0.810 28 H 0.171 0.829 29 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges 2.445 -27.311 2.506 27.534 hybrid contribution -0.139 0.056 0.181 0.234 sum 2.306 -27.255 2.687 27.484 Atomic orbital electron populations 1.90602 1.18028 1.90653 1.62305 1.18258 0.86408 0.86417 0.76383 1.90626 1.74160 1.34662 1.62636 1.22532 0.99292 0.99104 1.01153 1.21471 0.98617 0.90971 1.03317 1.21678 0.91146 0.83979 1.02323 1.45379 1.11392 1.03753 1.77443 1.15840 0.84902 0.80661 0.78282 1.90898 1.13446 1.83219 1.56321 1.42566 1.11259 1.02804 1.74503 1.17557 0.94174 0.80008 0.94538 1.21092 0.96868 0.99040 1.01915 1.20935 0.98555 0.90987 0.92107 1.21646 0.86175 1.00992 1.06660 1.26580 0.92591 0.92391 0.91827 1.24677 0.95047 0.88461 1.00923 1.87869 1.04579 1.21378 0.99989 1.87980 1.13566 0.94013 1.09002 0.92025 0.92067 0.91383 0.91327 0.91251 0.91388 0.76326 0.74901 0.81015 0.82916 0.81889 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 141. 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 -24.34 16.88 -20.23 -0.34 -24.68 15 2 C 0.49 15.95 8.05 36.01 0.29 16.24 15 3 O -0.70 -25.60 18.00 -20.22 -0.36 -25.97 15 4 C -0.18 -4.31 5.78 -27.88 -0.16 -4.48 15 5 C -0.11 -2.03 4.62 -26.73 -0.12 -2.15 15 6 C 0.13 1.97 5.67 -4.04 -0.02 1.94 15 7 N -0.73 -8.86 5.56 -65.23 -0.36 -9.23 15 8 C 0.70 8.61 8.33 -86.93 -0.72 7.88 15 9 O -0.56 -8.19 13.49 5.29 0.07 -8.11 15 10 N -0.67 -6.60 5.36 -12.63 -0.07 -6.67 15 11 C 0.24 2.36 6.64 -81.29 -0.54 1.82 15 12 C -0.16 -1.29 8.58 -39.97 -0.34 -1.63 15 13 C 0.00 -0.01 9.83 -40.13 -0.39 -0.40 15 14 C -0.13 -0.69 10.27 -37.01 -0.38 -1.07 15 15 C 0.20 1.86 7.36 -79.58 -0.59 1.28 15 16 C 0.14 1.56 7.33 -79.31 -0.58 0.98 15 17 N -0.38 -5.09 18.95 35.14 0.67 -4.42 15 18 N -0.29 -3.39 19.05 34.97 0.67 -2.73 15 19 H 0.06 1.37 8.14 -51.93 -0.42 0.94 15 20 H 0.06 1.37 8.14 -51.93 -0.42 0.95 15 21 H 0.07 1.35 8.10 -51.93 -0.42 0.93 15 22 H 0.07 1.35 8.10 -51.93 -0.42 0.93 15 23 H 0.07 1.02 8.14 -51.93 -0.42 0.60 15 24 H 0.07 1.04 8.14 -51.92 -0.42 0.61 15 25 H 0.40 4.09 8.49 -40.82 -0.35 3.74 15 26 H 0.41 3.44 8.77 -40.82 -0.36 3.08 15 27 H 0.17 1.59 5.60 -52.49 -0.29 1.30 15 28 H 0.15 0.22 8.06 -52.49 -0.42 -0.21 15 29 H 0.16 0.40 8.06 -52.49 -0.42 -0.02 15 LS Contribution 267.51 15.07 4.03 4.03 Total: -1.00 -40.86 267.51 -3.64 -44.50 By element: Atomic # 1 Polarization: 17.24 SS G_CDS: -4.38 Total: 12.86 kcal Atomic # 6 Polarization: 23.97 SS G_CDS: -3.57 Total: 20.41 kcal Atomic # 7 Polarization: -23.94 SS G_CDS: 0.90 Total: -23.04 kcal Atomic # 8 Polarization: -58.13 SS G_CDS: -0.63 Total: -58.76 kcal Total LS contribution 4.03 Total: 4.03 kcal Total: -40.86 -3.64 -44.50 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300013458595.mol2 30 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 89.994 kcal (2) G-P(sol) polarization free energy of solvation -40.859 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 49.135 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.644 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.503 kcal (6) G-S(sol) free energy of system = (1) + (5) 45.491 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.18 seconds