Wall clock time and date at job start Tue Jan 14 2020 11:09:07 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 C 2 2 C 1.52999 * 1 3 3 C 1.53001 * 109.47027 * 2 1 4 4 N 1.46499 * 109.47154 * 65.00042 * 3 2 1 5 5 C 1.34775 * 119.99934 * 179.97438 * 4 3 2 6 6 O 1.21582 * 119.99786 * 0.02562 * 5 4 3 7 7 N 1.34769 * 119.99995 * 179.97438 * 5 4 3 8 8 C 1.39186 * 120.00048 * 185.67844 * 7 5 4 9 9 C 1.35159 * 120.00780 * 25.09454 * 8 7 5 10 10 C 1.40131 * 122.28249 * 180.02562 * 9 8 7 11 11 C 1.34671 * 122.50348 * 359.97438 * 10 9 8 12 12 C 1.47643 * 120.35127 * 0.02562 * 11 10 9 13 13 C 1.48119 * 117.50484 * 359.72655 * 12 11 10 14 14 N 1.32245 * 116.67309 * 179.68236 * 13 12 11 15 Xx 1.67117 * 100.50324 * 0.45181 * 14 13 12 16 15 N 1.32734 * 125.96775 * 179.97438 * 12 11 10 17 16 C 1.50708 * 109.47070 * 239.99759 * 2 1 3 18 17 O 1.21914 * 119.99869 * 259.99986 * 17 2 1 19 18 O 1.21917 * 119.99644 * 80.00444 * 17 2 1 20 19 H 1.09007 * 109.47098 * 60.00099 * 1 2 3 21 20 H 1.09005 * 109.47176 * 179.97438 * 1 2 3 22 21 H 1.08996 * 109.47480 * 300.00280 * 1 2 3 23 22 H 1.08999 * 109.46771 * 119.99927 * 2 1 3 24 23 H 1.09001 * 109.47122 * 304.99473 * 3 2 1 25 24 H 1.09009 * 109.46743 * 184.99804 * 3 2 1 26 25 H 0.96996 * 119.99533 * 0.02562 * 4 3 2 27 26 H 0.97002 * 120.00215 * 5.68438 * 7 5 4 28 27 H 1.08001 * 118.86453 * 359.97305 * 9 8 7 29 28 H 1.07998 * 118.74507 * 179.97438 * 10 9 8 30 29 H 1.07991 * 119.82657 * 179.97438 * 11 10 9 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 7 1.6524 2.0975 1.2518 5 6 1.9964 3.3813 1.4752 6 8 2.6280 3.9960 0.6376 7 7 1.6394 3.9840 2.6265 8 6 1.8902 5.3409 2.8086 9 6 2.0025 6.1573 1.7372 10 6 2.2548 7.5297 1.8652 11 6 2.4022 8.1299 3.0618 12 6 2.3011 7.3445 4.3079 13 6 2.0290 5.8940 4.1820 14 7 1.9482 5.2052 5.3081 15 7 2.4275 7.8191 5.5410 16 6 2.0323 -0.7105 -1.2305 17 8 2.4084 -1.8678 -1.1553 18 8 2.0627 -0.1279 -2.3010 19 1 -0.3634 0.5138 -0.8900 20 1 -0.3634 -1.0277 -0.0005 21 1 -0.3634 0.5138 0.8899 22 1 1.8933 -0.5138 0.8900 23 1 1.6054 1.9815 -0.8419 24 1 3.1264 1.4438 -0.0895 25 1 1.1489 1.6069 1.9201 26 1 1.2078 3.4721 3.3284 27 1 1.8949 5.7372 0.7481 28 1 2.3341 8.1289 0.9702 29 1 2.5960 9.1912 3.1101 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 REAL300013458601.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 11:09:07 Heat of formation + Delta-G solvation = 48.830557 kcal Electronic energy + Delta-G solvation = -18721.916259 eV Core-core repulsion = 15378.055295 eV Total energy + Delta-G solvation = -3343.860964 eV No. of doubly occupied orbitals = 47 Molecular weight (most abundant/longest-lived isotopes) = 247.097 amu Computer time = 1.95 seconds Orbital eigenvalues (eV) -40.90757 -38.82666 -37.57509 -35.58716 -34.93864 -34.33430 -32.38173 -32.18379 -31.29272 -28.75117 -26.22068 -25.49524 -22.87937 -21.41196 -21.31890 -20.39573 -18.80145 -17.57448 -17.03404 -16.21789 -15.88798 -15.45414 -15.19264 -14.41581 -14.30901 -14.10393 -13.89261 -13.66452 -13.24842 -12.81291 -12.68796 -12.58134 -12.25746 -12.02776 -11.64794 -11.52849 -11.10824 -10.51549 -10.32553 -10.19034 -10.07506 -8.89710 -8.28874 -8.05191 -7.70708 -7.58556 -7.11614 -1.97553 -0.52718 1.34076 1.67278 2.25718 2.86471 3.26871 3.47939 4.01985 4.09242 4.26626 4.75617 4.85317 5.22670 5.24780 5.53789 5.57523 5.65647 5.80883 5.87926 6.04654 6.07120 6.18284 6.24932 6.32419 6.45906 6.50005 6.60040 6.65770 6.82804 6.93075 7.01320 7.77321 8.35213 10.48123 10.85916 Molecular weight = 247.10amu Principal moments of inertia in cm(-1) A = 0.047936 B = 0.004745 C = 0.004476 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 583.973877 B = 5899.965552 C = 6253.619546 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.125 4.125 2 C -0.174 4.174 3 C 0.158 3.842 4 N -0.725 5.725 5 C 0.699 3.301 6 O -0.559 6.559 7 N -0.667 5.667 8 C 0.244 3.756 9 C -0.163 4.163 10 C 0.000 4.000 11 C -0.132 4.132 12 C 0.196 3.804 13 C 0.145 3.855 14 N -0.383 5.383 15 N -0.292 5.292 16 C 0.503 3.497 17 O -0.696 6.696 18 O -0.690 6.690 19 H 0.056 0.944 20 H 0.052 0.948 21 H 0.038 0.962 22 H 0.068 0.932 23 H 0.080 0.920 24 H 0.066 0.934 25 H 0.396 0.604 26 H 0.413 0.587 27 H 0.174 0.826 28 H 0.153 0.847 29 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.095 19.141 9.867 21.920 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 C -0.183 4.183 2 C -0.195 4.195 3 C 0.036 3.964 4 N -0.379 5.379 5 C 0.400 3.600 6 O -0.435 6.435 7 N -0.312 5.312 8 C 0.138 3.862 9 C -0.191 4.191 10 C -0.023 4.023 11 C -0.158 4.158 12 C -0.033 4.033 13 C -0.089 4.089 14 N -0.141 5.141 15 N -0.050 5.050 16 C 0.337 3.663 17 O -0.611 6.611 18 O -0.606 6.606 19 H 0.075 0.925 20 H 0.072 0.928 21 H 0.057 0.943 22 H 0.086 0.914 23 H 0.098 0.902 24 H 0.084 0.916 25 H 0.231 0.769 26 H 0.249 0.751 27 H 0.191 0.809 28 H 0.171 0.829 29 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -3.340 19.056 11.450 22.481 hybrid contribution -0.527 -0.299 0.440 0.748 sum -3.867 18.757 11.890 22.542 Atomic orbital electron populations 1.21525 0.94990 1.01327 1.00413 1.22710 0.97006 0.94872 1.04932 1.21301 1.00083 0.92379 0.82647 1.45582 1.59015 1.10323 1.22948 1.15890 0.80143 0.82508 0.81460 1.90907 1.43669 1.63994 1.44896 1.42626 1.61437 1.07705 1.19432 1.17582 0.98453 0.83145 0.87038 1.21126 1.04768 0.92682 1.00475 1.20946 0.89410 0.94250 0.97740 1.21631 1.11067 0.98123 0.84977 1.26569 0.88519 0.92658 0.95527 1.24721 1.00971 0.89483 0.93771 1.87846 0.99549 1.10802 1.15882 1.87966 1.20247 0.86633 1.10130 1.17911 0.77694 0.85195 0.85489 1.90647 1.58887 1.22426 1.89186 1.90647 1.65695 1.72530 1.31701 0.92463 0.92847 0.94286 0.91382 0.90206 0.91580 0.76938 0.75131 0.80889 0.82925 0.81939 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 C -0.13 -2.41 9.05 37.16 0.34 -2.07 15 2 C -0.17 -3.99 2.81 -91.77 -0.26 -4.25 15 3 C 0.16 3.21 4.71 -4.04 -0.02 3.19 15 4 N -0.73 -10.90 5.29 -65.23 -0.34 -11.25 15 5 C 0.70 10.27 8.33 -86.93 -0.72 9.55 15 6 O -0.56 -9.76 13.49 5.29 0.07 -9.69 15 7 N -0.67 -7.66 5.36 -12.63 -0.07 -7.73 15 8 C 0.24 2.70 6.64 -81.29 -0.54 2.16 15 9 C -0.16 -1.55 8.58 -39.97 -0.34 -1.90 15 10 C 0.00 0.00 9.83 -40.13 -0.39 -0.39 15 11 C -0.13 -0.84 10.27 -37.01 -0.38 -1.22 15 12 C 0.20 2.06 7.36 -79.58 -0.59 1.47 15 13 C 0.14 1.73 7.33 -79.31 -0.58 1.15 15 14 N -0.38 -5.44 18.95 35.14 0.67 -4.77 15 15 N -0.29 -3.67 19.05 34.97 0.67 -3.00 15 16 C 0.50 15.88 6.99 36.01 0.25 16.13 15 17 O -0.70 -24.54 18.00 -20.22 -0.36 -24.91 15 18 O -0.69 -23.70 17.38 -20.22 -0.35 -24.05 15 19 H 0.06 1.14 8.14 -51.93 -0.42 0.72 15 20 H 0.05 1.05 8.14 -51.93 -0.42 0.62 15 21 H 0.04 0.57 7.18 -51.93 -0.37 0.20 15 22 H 0.07 1.49 8.14 -51.93 -0.42 1.07 15 23 H 0.08 1.74 8.03 -51.93 -0.42 1.33 15 24 H 0.07 1.46 8.14 -51.92 -0.42 1.04 15 25 H 0.40 4.82 7.68 -40.82 -0.31 4.50 15 26 H 0.41 3.94 8.77 -40.82 -0.36 3.58 15 27 H 0.17 1.94 5.60 -52.49 -0.29 1.65 15 28 H 0.15 0.41 8.06 -52.49 -0.42 -0.01 15 29 H 0.16 0.56 8.06 -52.49 -0.42 0.14 15 LS Contribution 265.37 15.07 4.00 4.00 Total: -1.00 -39.49 265.37 -3.26 -42.75 By element: Atomic # 1 Polarization: 19.13 SS G_CDS: -4.29 Total: 14.84 kcal Atomic # 6 Polarization: 27.05 SS G_CDS: -3.24 Total: 23.82 kcal Atomic # 7 Polarization: -27.67 SS G_CDS: 0.92 Total: -26.75 kcal Atomic # 8 Polarization: -58.01 SS G_CDS: -0.64 Total: -58.65 kcal Total LS contribution 4.00 Total: 4.00 kcal Total: -39.49 -3.26 -42.75 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. REAL300013458601.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 91.579 kcal (2) G-P(sol) polarization free energy of solvation -39.493 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 52.086 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.255 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.749 kcal (6) G-S(sol) free energy of system = (1) + (5) 48.831 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.95 seconds