Wall clock time and date at job start Tue Jan 14 2020 11:21:28 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 1.21918 * 119.99684 * 2 1 4 4 C 1.50701 * 120.00017 * 180.02562 * 2 1 3 5 5 C 1.53001 * 109.46999 * 359.97438 * 4 2 1 6 6 C 1.53001 * 109.47073 * 180.02562 * 5 4 2 7 7 C 1.52998 * 109.47600 * 180.02562 * 6 5 4 8 8 C 1.52991 * 109.47511 * 180.02562 * 7 6 5 9 9 C 1.53006 * 109.47326 * 179.97438 * 8 7 6 10 10 C 1.53001 * 109.47390 * 180.02562 * 9 8 7 11 11 N 1.46499 * 109.47154 * 180.02562 * 10 9 8 12 12 C 1.34775 * 119.99934 * 179.97438 * 11 10 9 13 13 O 1.21582 * 119.99786 * 0.02562 * 12 11 10 14 14 N 1.34769 * 119.99995 * 179.97438 * 12 11 10 15 15 C 1.39186 * 120.00048 * 185.67844 * 14 12 11 16 16 C 1.35159 * 120.00780 * 25.09454 * 15 14 12 17 17 C 1.40131 * 122.28249 * 180.02562 * 16 15 14 18 18 C 1.34671 * 122.50348 * 359.97438 * 17 16 15 19 19 C 1.47643 * 120.35127 * 0.02562 * 18 17 16 20 20 C 1.48119 * 117.50484 * 359.72655 * 19 18 17 21 21 N 1.32245 * 116.67309 * 179.68236 * 20 19 18 22 Xx 1.67117 * 100.50324 * 0.45181 * 21 20 19 23 22 N 1.32734 * 125.96775 * 179.97438 * 19 18 17 24 23 H 1.09004 * 109.46605 * 240.00015 * 4 2 1 25 24 H 1.08996 * 109.47227 * 119.99432 * 4 2 1 26 25 H 1.09004 * 109.46741 * 60.00942 * 5 4 2 27 26 H 1.09001 * 109.47734 * 300.00419 * 5 4 2 28 27 H 1.09001 * 109.46787 * 60.00089 * 6 5 4 29 28 H 1.09001 * 109.47164 * 300.00745 * 6 5 4 30 29 H 1.09004 * 109.46962 * 59.99616 * 7 6 5 31 30 H 1.09003 * 109.46851 * 300.00807 * 7 6 5 32 31 H 1.08999 * 109.47609 * 60.00144 * 8 7 6 33 32 H 1.08997 * 109.47433 * 299.99632 * 8 7 6 34 33 H 1.08999 * 109.46641 * 59.99573 * 9 8 7 35 34 H 1.08996 * 109.46887 * 299.99733 * 9 8 7 36 35 H 1.09001 * 109.47122 * 59.99536 * 10 9 8 37 36 H 1.09009 * 109.46743 * 299.99867 * 10 9 8 38 37 H 0.96996 * 119.99533 * 0.02562 * 11 10 9 39 38 H 0.97002 * 120.00215 * 5.68438 * 14 12 11 40 39 H 1.08001 * 118.86453 * 359.97305 * 16 15 14 41 40 H 1.07998 * 118.74507 * 179.97438 * 17 16 15 42 41 H 1.07991 * 119.82657 * 179.97438 * 18 17 16 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 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 0.9785 -2.4680 -0.0005 6 6 1.7435 -3.7931 -0.0004 7 6 0.7493 -4.9560 -0.0009 8 6 1.5143 -6.2810 -0.0002 9 6 0.5201 -7.4440 -0.0001 10 6 1.2851 -8.7690 0.0012 11 7 0.3331 -9.8825 0.0007 12 6 0.7823 -11.1532 0.0012 13 8 1.9777 -11.3753 0.0025 14 7 -0.0934 -12.1775 0.0013 15 6 0.3660 -13.4859 0.1210 16 6 1.5490 -13.7343 0.7257 17 6 2.0570 -15.0320 0.8717 18 6 1.4035 -16.1199 0.4212 19 6 0.1000 -15.9792 -0.2577 20 6 -0.4472 -14.6114 -0.4113 21 7 -1.6124 -14.5038 -1.0275 22 7 -0.6369 -16.9705 -0.7438 23 1 2.5994 -1.3632 0.8894 24 1 2.5993 -1.3625 -0.8906 25 1 0.3516 -2.4101 -0.8903 26 1 0.3521 -2.4105 0.8897 27 1 2.3702 -3.8507 0.8896 28 1 2.3702 -3.8508 -0.8904 29 1 0.1229 -4.8981 -0.8911 30 1 0.1223 -4.8983 0.8888 31 1 2.1404 -6.3387 0.8902 32 1 2.1415 -6.3389 -0.8898 33 1 -0.1063 -7.3865 -0.8903 34 1 -0.1068 -7.3859 0.8897 35 1 1.9112 -8.8261 0.8916 36 1 1.9123 -8.8273 -0.8884 37 1 -0.6205 -9.7052 -0.0007 38 1 -1.0440 -12.0030 -0.0822 39 1 2.1231 -12.9036 1.1090 40 1 3.0090 -15.1648 1.3642 41 1 1.8354 -17.1004 0.5566 RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300013458625.mol2 42 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 11:21:28 Heat of formation + Delta-G solvation = 20.900151 kcal Electronic energy + Delta-G solvation = -24152.324449 eV Core-core repulsion = 20185.101856 eV Total energy + Delta-G solvation = -3967.222593 eV No. of doubly occupied orbitals = 59 Molecular weight (most abundant/longest-lived isotopes) = 303.160 amu Computer time = 4.90 seconds Orbital eigenvalues (eV) -41.42316 -39.21684 -37.31412 -36.86097 -35.79067 -35.23288 -34.64484 -33.05618 -32.24133 -31.95247 -29.78846 -28.82289 -26.34864 -25.71151 -23.28423 -22.28309 -21.70293 -21.39918 -20.62634 -20.36436 -19.00669 -17.82757 -17.37274 -16.77990 -16.31706 -16.18976 -15.76502 -15.63822 -14.97283 -14.79235 -14.45170 -14.28798 -13.98480 -13.71226 -13.54145 -13.39168 -12.98113 -12.89173 -12.75551 -12.58020 -12.51026 -12.08684 -11.70434 -11.66082 -11.40806 -11.20104 -10.93882 -10.82173 -10.55406 -10.41961 -10.39678 -10.07497 -9.72732 -9.68506 -8.59188 -8.43160 -7.50611 -7.40211 -6.90015 -2.26560 -0.84541 0.99243 1.38109 1.72108 2.34754 2.87411 3.10886 3.41246 3.76673 3.95674 4.37811 4.44879 4.49608 4.64300 4.83900 4.91249 5.13999 5.15614 5.20038 5.29837 5.32235 5.48660 5.52937 5.60317 5.62186 5.62508 5.67224 5.80276 5.85848 5.89416 5.94783 6.02913 6.10900 6.25357 6.26915 6.27566 6.41368 6.66035 6.67121 6.76671 7.11887 7.14645 7.26948 7.31001 7.73172 10.68764 11.07276 Molecular weight = 303.16amu Principal moments of inertia in cm(-1) A = 0.052497 B = 0.001624 C = 0.001584 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 533.237399 B =17235.176880 C =17673.311908 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.487 3.513 3 O -0.709 6.709 4 C -0.184 4.184 5 C -0.094 4.094 6 C -0.121 4.121 7 C -0.118 4.118 8 C -0.115 4.115 9 C -0.133 4.133 10 C 0.134 3.866 11 N -0.732 5.732 12 C 0.705 3.295 13 O -0.559 6.559 14 N -0.666 5.666 15 C 0.241 3.759 16 C -0.160 4.160 17 C -0.003 4.003 18 C -0.126 4.126 19 C 0.195 3.805 20 C 0.140 3.860 21 N -0.387 5.387 22 N -0.275 5.275 23 H 0.054 0.946 24 H 0.054 0.946 25 H 0.057 0.943 26 H 0.057 0.943 27 H 0.055 0.945 28 H 0.055 0.945 29 H 0.061 0.939 30 H 0.061 0.939 31 H 0.065 0.935 32 H 0.065 0.935 33 H 0.070 0.930 34 H 0.071 0.929 35 H 0.073 0.927 36 H 0.072 0.928 37 H 0.402 0.598 38 H 0.415 0.585 39 H 0.172 0.828 40 H 0.155 0.845 41 H 0.165 0.835 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.663 -40.426 3.833 40.695 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 -0.617 6.617 2 C 0.323 3.677 3 O -0.627 6.627 4 C -0.224 4.224 5 C -0.131 4.131 6 C -0.159 4.159 7 C -0.156 4.156 8 C -0.154 4.154 9 C -0.171 4.171 10 C 0.011 3.989 11 N -0.386 5.386 12 C 0.406 3.594 13 O -0.435 6.435 14 N -0.311 5.311 15 C 0.135 3.865 16 C -0.187 4.187 17 C -0.026 4.026 18 C -0.152 4.152 19 C -0.033 4.033 20 C -0.094 4.094 21 N -0.145 5.145 22 N -0.032 5.032 23 H 0.073 0.927 24 H 0.073 0.927 25 H 0.076 0.924 26 H 0.076 0.924 27 H 0.074 0.926 28 H 0.074 0.926 29 H 0.080 0.920 30 H 0.080 0.920 31 H 0.084 0.916 32 H 0.084 0.916 33 H 0.089 0.911 34 H 0.089 0.911 35 H 0.092 0.908 36 H 0.090 0.910 37 H 0.236 0.764 38 H 0.251 0.749 39 H 0.189 0.811 40 H 0.172 0.828 41 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 1.296 -41.144 2.530 41.242 hybrid contribution -0.139 0.071 0.184 0.241 sum 1.157 -41.073 2.713 41.179 Atomic orbital electron populations 1.90585 1.18124 1.90751 1.62219 1.18369 0.86454 0.86619 0.76263 1.90602 1.74215 1.34995 1.62847 1.22573 0.99485 0.99948 1.00382 1.21217 0.97769 0.91917 1.02235 1.21703 0.97976 0.94925 1.01270 1.21598 0.98452 0.93383 1.02160 1.21521 0.97757 0.93528 1.02545 1.21860 0.99163 0.93007 1.03069 1.21466 0.91095 0.83311 1.03040 1.45229 1.11057 1.03884 1.78471 1.15778 0.84931 0.80588 0.78152 1.90928 1.13454 1.83183 1.55889 1.42478 1.11188 1.02876 1.74520 1.17534 0.94182 0.79981 0.94803 1.21072 0.96815 0.99064 1.01740 1.20948 0.98634 0.90950 0.92107 1.21675 0.86091 1.01134 1.06262 1.26674 0.92629 0.92670 0.91377 1.24508 0.95202 0.88176 1.01482 1.87884 1.04204 1.23413 0.98978 1.88005 1.12248 0.93146 1.09835 0.92696 0.92695 0.92401 0.92396 0.92600 0.92620 0.92024 0.92010 0.91605 0.91635 0.91114 0.91058 0.90827 0.90961 0.76400 0.74878 0.81126 0.82775 0.81751 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 75. 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 -25.66 16.88 -20.23 -0.34 -26.00 16 2 C 0.49 16.75 8.05 36.01 0.29 17.04 16 3 O -0.71 -26.84 18.00 -20.22 -0.36 -27.20 16 4 C -0.18 -4.80 5.78 -27.88 -0.16 -4.96 16 5 C -0.09 -2.03 4.50 -26.73 -0.12 -2.15 16 6 C -0.12 -1.90 5.21 -26.73 -0.14 -2.04 16 7 C -0.12 -1.44 5.21 -26.74 -0.14 -1.58 16 8 C -0.12 -1.03 5.21 -26.73 -0.14 -1.17 16 9 C -0.13 -0.87 5.33 -26.73 -0.14 -1.02 16 10 C 0.13 0.87 5.67 -4.04 -0.02 0.85 16 11 N -0.73 -4.04 5.56 -65.23 -0.36 -4.41 16 12 C 0.70 5.13 8.33 -86.93 -0.72 4.41 16 13 O -0.56 -5.59 13.49 5.29 0.07 -5.52 16 14 N -0.67 -3.89 5.36 -12.63 -0.07 -3.95 16 15 C 0.24 1.55 6.64 -81.29 -0.54 1.01 16 16 C -0.16 -0.78 8.58 -39.97 -0.34 -1.13 16 17 C 0.00 -0.01 9.83 -40.13 -0.39 -0.40 16 18 C -0.13 -0.38 10.27 -37.01 -0.38 -0.76 16 19 C 0.20 1.40 7.36 -79.58 -0.59 0.81 16 20 C 0.14 1.15 7.33 -79.31 -0.58 0.56 16 21 N -0.39 -4.15 18.95 35.14 0.67 -3.48 16 22 N -0.27 -2.63 19.05 34.97 0.67 -1.97 16 23 H 0.05 1.34 8.14 -51.93 -0.42 0.92 16 24 H 0.05 1.34 8.14 -51.93 -0.42 0.92 16 25 H 0.06 1.31 8.10 -51.93 -0.42 0.89 16 26 H 0.06 1.31 8.10 -51.93 -0.42 0.89 16 27 H 0.06 0.84 8.14 -51.93 -0.42 0.41 16 28 H 0.06 0.84 8.14 -51.93 -0.42 0.41 16 29 H 0.06 0.76 8.14 -51.93 -0.42 0.33 16 30 H 0.06 0.75 8.14 -51.93 -0.42 0.33 16 31 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 32 H 0.06 0.58 8.14 -51.93 -0.42 0.16 16 33 H 0.07 0.45 8.14 -51.93 -0.42 0.03 16 34 H 0.07 0.44 8.14 -51.93 -0.42 0.02 16 35 H 0.07 0.51 8.14 -51.93 -0.42 0.09 16 36 H 0.07 0.54 8.14 -51.92 -0.42 0.11 16 37 H 0.40 1.26 8.49 -40.82 -0.35 0.91 16 38 H 0.41 1.74 8.77 -40.82 -0.36 1.38 16 39 H 0.17 1.00 5.60 -52.49 -0.29 0.70 16 40 H 0.15 -0.16 8.06 -52.49 -0.42 -0.58 16 41 H 0.17 0.05 8.06 -52.49 -0.42 -0.37 16 LS Contribution 353.50 15.07 5.33 5.33 Total: -1.00 -43.74 353.50 -6.29 -50.03 By element: Atomic # 1 Polarization: 15.46 SS G_CDS: -7.76 Total: 7.70 kcal Atomic # 6 Polarization: 13.60 SS G_CDS: -4.12 Total: 9.48 kcal Atomic # 7 Polarization: -14.72 SS G_CDS: 0.90 Total: -13.81 kcal Atomic # 8 Polarization: -58.08 SS G_CDS: -0.63 Total: -58.72 kcal Total LS contribution 5.33 Total: 5.33 kcal Total: -43.74 -6.29 -50.03 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. REAL300013458625.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 70.926 kcal (2) G-P(sol) polarization free energy of solvation -43.738 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 27.188 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.288 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.026 kcal (6) G-S(sol) free energy of system = (1) + (5) 20.900 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.90 seconds