Wall clock time and date at job start Tue Jan 14 2020 11:03:22 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 1.21924 * 1 3 3 O 1.21929 * 119.99714 * 2 1 4 4 C 1.50696 * 120.00291 * 179.97438 * 2 1 3 5 5 C 1.53000 * 109.47019 * 0.02562 * 4 2 1 6 6 C 1.50705 * 109.47023 * 179.97438 * 5 4 2 7 7 C 1.38258 * 119.96224 * 270.01762 * 6 5 4 8 8 C 1.38305 * 120.13901 * 180.02562 * 7 6 5 9 9 C 1.38093 * 120.06853 * 359.70897 * 8 7 6 10 10 C 1.38887 * 119.93031 * 0.52285 * 9 8 7 11 11 N 1.39931 * 120.07121 * 179.77495 * 10 9 8 12 12 C 1.34776 * 119.99822 * 324.65516 * 11 10 9 13 13 O 1.21593 * 119.99871 * 4.64536 * 12 11 10 14 14 N 1.34773 * 120.00230 * 184.64189 * 12 11 10 15 15 C 1.39169 * 120.00218 * 184.54256 * 14 12 11 16 16 C 1.35161 * 120.01035 * 324.99686 * 15 14 12 17 17 C 1.40120 * 122.28305 * 179.97438 * 16 15 14 18 18 C 1.34678 * 122.50436 * 0.02892 * 17 16 15 19 19 C 1.47646 * 120.34827 * 359.97251 * 18 17 16 20 20 C 1.48109 * 117.50641 * 0.02562 * 19 18 17 21 21 N 1.32249 * 116.67066 * 179.97438 * 20 19 18 22 Xx 1.67115 * 100.50519 * 0.02562 * 21 20 19 23 22 N 1.32736 * 125.96239 * 179.97438 * 19 18 17 24 23 C 1.38128 * 119.96488 * 89.99857 * 6 5 4 25 24 H 1.09001 * 109.47374 * 240.00302 * 4 2 1 26 25 H 1.09001 * 109.46870 * 120.00202 * 4 2 1 27 26 H 1.09001 * 109.47291 * 59.99651 * 5 4 2 28 27 H 1.09001 * 109.46974 * 299.99538 * 5 4 2 29 28 H 1.08002 * 119.93271 * 0.02562 * 7 6 5 30 29 H 1.07998 * 119.96566 * 179.97438 * 8 7 6 31 30 H 1.08004 * 120.03478 * 180.28089 * 9 8 7 32 31 H 0.97001 * 120.00226 * 144.66500 * 11 10 9 33 32 H 0.96998 * 119.99626 * 4.53803 * 14 12 11 34 33 H 1.07999 * 118.86282 * 0.02562 * 16 15 14 35 34 H 1.07996 * 118.75230 * 180.02562 * 17 16 15 36 35 H 1.08000 * 119.82683 * 180.02562 * 18 17 16 37 36 H 1.08001 * 120.03868 * 0.02562 * 24 6 5 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 1.0560 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 0.9786 -2.4680 0.0005 6 6 1.7322 -3.7731 0.0004 7 6 2.0778 -4.3708 -1.1974 8 6 2.7690 -5.5688 -1.2017 9 6 3.1212 -6.1687 -0.0088 10 6 2.7712 -5.5732 1.1961 11 7 3.1225 -6.1809 2.4067 12 6 3.1240 -7.5246 2.5106 13 8 2.9027 -8.2104 1.5312 14 7 3.3708 -8.1083 3.7001 15 6 3.4660 -9.4939 3.7889 16 6 2.6876 -10.2764 3.0088 17 6 2.7446 -11.6755 3.0587 18 6 3.5765 -12.3369 3.8859 19 6 4.4778 -11.5933 4.7885 20 6 4.4242 -10.1139 4.7422 21 7 5.2379 -9.4646 5.5578 22 7 5.3384 -12.1289 5.6455 23 6 2.0771 -4.3706 1.1970 24 1 2.5994 -1.3624 0.8906 25 1 2.5995 -1.3631 -0.8894 26 1 0.3522 -2.4105 -0.8897 27 1 0.3516 -2.4101 0.8902 28 1 1.8076 -3.9013 -2.1317 29 1 3.0372 -6.0334 -2.1390 30 1 3.6649 -7.1019 -0.0128 31 1 3.3649 -5.6351 3.1710 32 1 3.4822 -7.5626 4.4942 33 1 1.9983 -9.8070 2.3225 34 1 2.0967 -12.2453 2.4092 35 1 3.5851 -13.4168 3.8884 36 1 1.8067 -3.9033 2.1324 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458590.mol2 37 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 11:03:22 Heat of formation + Delta-G solvation = 79.717613 kcal Electronic energy + Delta-G solvation = -25106.237154 eV Core-core repulsion = 21095.273372 eV Total energy + Delta-G solvation = -4010.963782 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 309.113 amu Computer time = 3.49 seconds Orbital eigenvalues (eV) -41.54529 -39.68358 -38.66808 -37.04640 -35.86814 -35.27327 -34.58933 -33.03987 -32.27386 -32.03539 -30.06473 -29.02386 -28.43822 -26.03704 -24.06924 -23.47912 -22.10079 -21.62196 -21.12377 -20.20771 -18.95945 -17.94403 -17.50303 -16.70985 -16.48446 -16.17391 -16.06085 -15.70574 -15.11146 -14.82436 -14.42448 -14.20699 -14.12779 -13.71447 -13.55363 -13.48156 -13.32381 -12.92455 -12.68968 -12.52031 -12.30570 -11.91827 -11.78620 -11.43843 -11.36591 -11.13771 -10.83230 -10.65020 -10.46388 -10.10614 -9.94946 -8.59684 -8.54456 -8.43487 -8.09181 -7.57727 -7.46915 -6.96491 -2.19414 -0.78886 1.07341 1.35239 1.40174 1.59629 1.84591 2.47346 2.89032 3.17848 3.50220 3.84376 3.96160 4.02228 4.45118 4.54388 4.98315 5.01132 5.12162 5.22048 5.36379 5.37587 5.42243 5.53520 5.58621 5.61240 5.64034 5.76600 5.84259 5.99184 6.11531 6.23567 6.30126 6.30681 6.33950 6.49877 6.61643 6.67067 6.84501 7.02012 7.10189 7.19911 7.20964 7.24132 7.83073 10.61772 10.99608 Molecular weight = 309.11amu Principal moments of inertia in cm(-1) A = 0.030378 B = 0.002531 C = 0.002420 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 921.502405 B =11058.936025 C =11565.239173 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 -0.706 6.706 4 C -0.175 4.175 5 C -0.061 4.061 6 C -0.045 4.045 7 C -0.128 4.128 8 C -0.102 4.102 9 C -0.131 4.131 10 C 0.148 3.852 11 N -0.671 5.671 12 C 0.707 3.293 13 O -0.545 6.545 14 N -0.666 5.666 15 C 0.224 3.776 16 C -0.124 4.124 17 C -0.021 4.021 18 C -0.107 4.107 19 C 0.186 3.814 20 C 0.149 3.851 21 N -0.368 5.368 22 N -0.296 5.296 23 C -0.139 4.139 24 H 0.057 0.943 25 H 0.058 0.942 26 H 0.074 0.926 27 H 0.071 0.929 28 H 0.124 0.876 29 H 0.123 0.877 30 H 0.136 0.864 31 H 0.410 0.590 32 H 0.415 0.585 33 H 0.168 0.832 34 H 0.155 0.845 35 H 0.166 0.834 36 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.869 -30.931 5.976 31.739 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 -0.615 6.615 2 C 0.325 3.675 3 O -0.623 6.623 4 C -0.215 4.215 5 C -0.098 4.098 6 C -0.046 4.046 7 C -0.147 4.147 8 C -0.120 4.120 9 C -0.151 4.151 10 C 0.055 3.945 11 N -0.317 5.317 12 C 0.409 3.591 13 O -0.420 6.420 14 N -0.313 5.313 15 C 0.119 3.881 16 C -0.151 4.151 17 C -0.045 4.045 18 C -0.132 4.132 19 C -0.044 4.044 20 C -0.086 4.086 21 N -0.125 5.125 22 N -0.052 5.052 23 C -0.160 4.160 24 H 0.075 0.925 25 H 0.077 0.923 26 H 0.092 0.908 27 H 0.090 0.910 28 H 0.142 0.858 29 H 0.141 0.859 30 H 0.153 0.847 31 H 0.246 0.754 32 H 0.252 0.748 33 H 0.185 0.815 34 H 0.172 0.828 35 H 0.183 0.817 36 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges 5.458 -30.966 7.081 32.231 hybrid contribution 0.051 0.189 0.349 0.401 sum 5.509 -30.777 7.430 32.136 Atomic orbital electron populations 1.90604 1.18012 1.90645 1.62217 1.18302 0.86419 0.86433 0.76343 1.90623 1.74199 1.34704 1.62765 1.22597 0.99174 0.98843 1.00856 1.20379 0.96980 0.88805 1.03643 1.20178 0.96070 0.96332 0.92027 1.21170 0.99765 0.95650 0.98102 1.21002 0.98222 0.95305 0.97512 1.21112 1.01934 1.01308 0.90727 1.17394 0.99064 0.94128 0.83958 1.42430 1.70328 1.04478 1.14489 1.15726 0.78326 0.82444 0.82642 1.90952 1.53757 1.61819 1.35444 1.42367 1.73460 1.04662 1.10764 1.17348 0.91169 0.81983 0.97591 1.21023 0.99638 0.93394 1.01015 1.20943 0.95081 0.93955 0.94521 1.21780 0.98596 0.98093 0.94741 1.26426 0.93737 0.91063 0.93220 1.24979 0.96904 0.88500 0.98232 1.87879 1.10883 1.12406 1.01323 1.87999 1.07498 0.92954 1.16747 1.20792 1.00422 0.95774 0.98981 0.92480 0.92317 0.90788 0.91024 0.85830 0.85907 0.84668 0.75380 0.74773 0.81478 0.82752 0.81689 0.85732 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 68. 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 -24.77 16.88 -20.23 -0.34 -25.11 16 2 C 0.49 16.25 8.05 36.00 0.29 16.54 16 3 O -0.71 -26.05 18.00 -20.23 -0.36 -26.41 16 4 C -0.17 -4.39 5.76 -27.88 -0.16 -4.55 16 5 C -0.06 -1.28 4.63 -27.88 -0.13 -1.41 16 6 C -0.05 -0.77 5.13 -104.65 -0.54 -1.30 16 7 C -0.13 -1.95 9.70 -39.55 -0.38 -2.33 16 8 C -0.10 -1.35 10.04 -39.61 -0.40 -1.75 16 9 C -0.13 -1.74 8.69 -39.39 -0.34 -2.08 16 10 C 0.15 1.91 6.29 -83.69 -0.53 1.38 16 11 N -0.67 -6.45 5.34 -14.23 -0.08 -6.53 16 12 C 0.71 6.82 8.22 -86.92 -0.71 6.10 16 13 O -0.55 -6.42 11.18 5.28 0.06 -6.36 16 14 N -0.67 -4.87 5.34 -12.63 -0.07 -4.93 16 15 C 0.22 1.66 6.51 -81.30 -0.53 1.13 16 16 C -0.12 -0.71 8.55 -39.97 -0.34 -1.05 16 17 C -0.02 -0.06 9.83 -40.14 -0.39 -0.46 16 18 C -0.11 -0.40 10.27 -37.00 -0.38 -0.78 16 19 C 0.19 1.50 7.36 -79.59 -0.59 0.91 16 20 C 0.15 1.35 7.34 -79.31 -0.58 0.77 16 21 N -0.37 -4.30 19.00 35.14 0.67 -3.63 16 22 N -0.30 -3.13 19.05 34.97 0.67 -2.46 16 23 C -0.14 -2.04 9.62 -39.39 -0.38 -2.42 16 24 H 0.06 1.34 8.14 -51.93 -0.42 0.92 16 25 H 0.06 1.39 8.14 -51.93 -0.42 0.97 16 26 H 0.07 1.61 8.04 -51.93 -0.42 1.19 16 27 H 0.07 1.54 8.04 -51.93 -0.42 1.13 16 28 H 0.12 1.77 8.06 -52.49 -0.42 1.35 16 29 H 0.12 1.32 8.06 -52.49 -0.42 0.90 16 30 H 0.14 1.77 6.24 -52.48 -0.33 1.44 16 31 H 0.41 2.79 8.85 -40.82 -0.36 2.43 16 32 H 0.42 2.27 8.85 -40.82 -0.36 1.91 16 33 H 0.17 1.12 6.03 -52.49 -0.32 0.80 16 34 H 0.15 -0.04 8.06 -52.49 -0.42 -0.46 16 35 H 0.17 0.17 8.06 -52.49 -0.42 -0.26 16 36 H 0.12 1.67 8.06 -52.49 -0.42 1.25 16 LS Contribution 323.41 15.07 4.87 4.87 Total: -1.00 -42.45 323.41 -5.84 -48.29 By element: Atomic # 1 Polarization: 18.72 SS G_CDS: -5.16 Total: 13.56 kcal Atomic # 6 Polarization: 14.81 SS G_CDS: -6.09 Total: 8.72 kcal Atomic # 7 Polarization: -18.75 SS G_CDS: 1.19 Total: -17.56 kcal Atomic # 8 Polarization: -57.24 SS G_CDS: -0.65 Total: -57.88 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -42.45 -5.84 -48.29 kcal The number of atoms in the molecule is 36 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. REAL300013458590.mol2 37 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 128.007 kcal (2) G-P(sol) polarization free energy of solvation -42.451 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 85.556 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.838 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.290 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.718 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.49 seconds