Wall clock time and date at job start Mon Jan 13 2020 18:54:36 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 1.21583 * 1 3 3 N 1.34770 * 120.00131 * 2 1 4 4 C 1.39957 * 119.99978 * 355.36893 * 3 2 1 5 5 C 1.38904 * 120.00583 * 214.82901 * 4 3 2 6 6 C 1.38025 * 119.99692 * 179.80962 * 5 4 3 7 7 C 1.38867 * 120.00386 * 0.45138 * 6 5 4 8 8 N 1.40246 * 119.99572 * 179.76538 * 7 6 5 9 9 N 1.40026 * 126.25822 * 179.70603 * 8 7 6 10 10 N 1.23645 * 109.31540 * 179.79281 * 9 8 7 11 11 N 1.40025 * 109.31822 * 0.46693 * 10 9 8 12 12 C 1.35048 * 126.26046 * 0.02562 * 8 7 6 13 13 O 1.21815 * 126.79860 * 359.97438 * 12 8 7 14 14 C 1.38865 * 120.00653 * 359.77725 * 7 6 5 15 15 C 1.38019 * 120.00737 * 0.02562 * 14 7 6 16 16 C 1.47686 * 119.99638 * 179.97438 * 2 1 3 17 17 C 1.39306 * 120.10523 * 180.02562 * 16 2 1 18 18 C 1.39152 * 119.75276 * 179.97438 * 17 16 2 19 Xx 1.56994 * 120.00871 * 180.02562 * 18 17 16 20 19 O 1.41997 * 120.00331 * 359.97438 * 19 18 17 21 20 O 1.42010 * 119.99729 * 179.72255 * 19 18 17 22 21 C 1.39614 * 119.97317 * 0.27073 * 18 17 16 23 22 C 1.37907 * 120.21968 * 359.47008 * 22 18 17 24 23 C 1.38476 * 120.24239 * 0.51260 * 23 22 18 25 24 F 1.35102 * 119.98552 * 179.74504 * 24 23 22 26 25 H 0.97000 * 120.00067 * 175.37605 * 3 2 1 27 26 H 1.08003 * 120.00212 * 0.02562 * 5 4 3 28 27 H 1.07998 * 120.00098 * 180.23178 * 6 5 4 29 28 H 1.08000 * 119.99376 * 179.97438 * 14 7 6 30 29 H 1.08005 * 120.00655 * 179.97438 * 15 14 7 31 30 H 1.07996 * 120.12104 * 359.97438 * 17 16 2 32 31 H 0.96704 * 114.00315 * 180.02562 * 20 19 18 33 32 H 0.96692 * 113.99953 * 179.97438 * 21 19 18 34 33 H 1.07994 * 119.88947 * 179.70045 * 22 18 17 35 34 H 1.08002 * 119.87521 * 180.23410 * 23 22 18 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1671 0.0000 4 6 1.1934 2.3772 -0.0979 5 6 1.7495 3.4446 -0.7913 6 6 1.0609 4.6366 -0.8911 7 6 -0.1837 4.7720 -0.2902 8 7 -0.8811 5.9849 -0.3875 9 7 -2.1398 6.2626 0.1595 10 7 -2.4558 7.4268 -0.1119 11 7 -1.4386 8.0179 -0.8712 12 6 -0.4641 7.0966 -1.0309 13 8 0.5838 7.2402 -1.6352 14 6 -0.7378 3.7066 0.4071 15 6 -0.0513 2.5131 0.5036 16 6 1.9542 -1.2790 0.0006 17 6 3.3472 -1.2817 0.0011 18 6 4.0355 -2.4911 0.0022 19 8 6.3233 -1.2759 0.0029 20 8 6.3075 -3.7354 0.0105 21 6 3.3294 -3.6955 -0.0030 22 6 1.9503 -3.6916 0.0018 23 6 1.2562 -2.4933 0.0012 24 9 -0.0948 -2.4956 0.0007 25 1 2.8573 1.1685 0.0677 26 1 2.7192 3.3406 -1.2554 27 1 1.4916 5.4653 -1.4334 28 1 -1.7056 3.8122 0.8747 29 1 -0.4821 1.6846 1.0464 30 1 3.8910 -0.3486 0.0007 31 1 7.2844 -1.3831 0.0033 32 1 7.2698 -3.6405 0.0103 33 1 3.8649 -4.6333 -0.0070 34 1 1.4097 -4.6266 0.0016 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) F: (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 REAL300019772825.mol2 35 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 18:54:36 Heat of formation + Delta-G solvation = 139.152557 kcal Electronic energy + Delta-G solvation = -28262.260154 eV Core-core repulsion = 23542.193466 eV Total energy + Delta-G solvation = -4720.066688 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.090 amu Computer time = 5.05 seconds Orbital eigenvalues (eV) -49.80398 -41.20470 -40.57138 -39.62829 -38.18488 -36.02322 -35.20615 -33.20949 -32.53734 -32.03765 -31.92374 -31.14713 -30.63388 -29.25925 -28.05812 -25.29988 -23.79099 -23.11972 -22.57134 -21.00494 -20.66190 -19.82620 -19.03990 -17.89032 -17.81118 -17.21187 -16.85117 -16.68185 -15.72981 -15.44078 -15.43465 -15.09183 -14.86114 -14.63105 -14.46014 -14.42729 -14.19699 -14.06842 -13.86599 -13.59682 -13.15459 -12.82946 -12.67141 -12.57290 -12.07228 -11.63656 -11.21968 -11.02816 -10.78348 -10.69901 -10.61325 -10.57699 -10.32355 -10.07191 -9.41149 -9.39407 -9.24407 -8.63975 -8.30056 -7.45628 -6.94743 -5.74235 -2.60775 -0.62832 -0.32409 1.38347 1.73673 1.83368 2.37563 2.62633 2.90761 3.18957 3.27917 3.35478 3.52461 3.54547 3.84466 4.11734 4.20253 4.43525 4.62447 4.70026 4.71111 4.93646 5.13988 5.22720 5.28935 5.54221 5.60429 5.77648 5.95766 6.27917 6.37944 6.53801 6.60771 6.72592 7.00975 7.05880 7.10132 7.19515 7.36220 7.48137 7.61213 7.84013 9.57561 10.05603 Molecular weight = 331.09amu Principal moments of inertia in cm(-1) A = 0.020264 B = 0.002639 C = 0.002366 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1381.412386 B =10606.397090 C =11832.573236 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.487 6.487 2 C 0.558 3.442 3 N -0.652 5.652 4 C 0.085 3.915 5 C -0.107 4.107 6 C -0.138 4.138 7 C 0.202 3.798 8 N -0.456 5.456 9 N -0.102 5.102 10 N -0.044 5.044 11 N -0.512 5.512 12 C 0.556 3.444 13 O -0.608 6.608 14 C -0.132 4.132 15 C -0.090 4.090 16 C -0.130 4.130 17 C -0.053 4.053 18 C 0.291 3.709 19 O -0.644 6.644 20 O -0.657 6.657 21 C -0.054 4.054 22 C -0.120 4.120 23 C 0.178 3.822 24 F -0.087 7.087 25 H 0.408 0.592 26 H 0.127 0.873 27 H 0.159 0.841 28 H 0.137 0.863 29 H 0.139 0.861 30 H 0.181 0.819 31 H 0.340 0.660 32 H 0.338 0.662 33 H 0.185 0.815 34 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.485 -27.133 3.670 28.665 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 -0.362 6.362 2 C 0.344 3.656 3 N -0.297 5.297 4 C -0.008 4.008 5 C -0.128 4.128 6 C -0.160 4.160 7 C 0.103 3.897 8 N -0.277 5.277 9 N -0.099 5.099 10 N -0.042 5.042 11 N -0.402 5.402 12 C 0.251 3.749 13 O -0.488 6.488 14 C -0.153 4.153 15 C -0.110 4.110 16 C -0.134 4.134 17 C -0.071 4.071 18 C 0.278 3.722 19 O -0.473 6.473 20 O -0.486 6.486 21 C -0.072 4.072 22 C -0.138 4.138 23 C 0.157 3.843 24 F -0.064 7.064 25 H 0.245 0.755 26 H 0.145 0.855 27 H 0.177 0.823 28 H 0.155 0.845 29 H 0.157 0.843 30 H 0.198 0.802 31 H 0.176 0.824 32 H 0.173 0.827 33 H 0.202 0.798 34 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges 5.650 -26.350 3.589 27.187 hybrid contribution 3.502 -0.597 -0.245 3.561 sum 9.152 -26.947 3.344 28.654 Atomic orbital electron populations 1.90939 1.11970 1.86070 1.47185 1.17510 0.87184 0.82536 0.78375 1.43130 1.10564 1.04154 1.71842 1.17488 0.95102 0.85049 1.03201 1.20645 1.00582 0.92288 0.99248 1.21328 0.93833 0.99055 1.01795 1.17855 0.91182 0.84875 0.95767 1.50242 1.16713 1.12232 1.48485 1.79580 0.96199 1.13683 1.20447 1.78950 1.19678 1.00416 1.05198 1.80512 1.04088 1.20584 1.35028 1.20590 0.89712 0.81485 0.83112 1.90672 1.25395 1.82001 1.50711 1.20807 1.01382 0.91482 1.01679 1.20942 0.93817 0.97416 0.98815 1.19998 0.89193 0.94940 1.09307 1.21489 0.89765 1.00086 0.95763 1.28404 0.44584 0.92335 1.06865 1.93470 1.23620 1.30244 1.99986 1.93473 1.23349 1.31754 1.99983 1.21526 0.90581 0.99644 0.95401 1.21158 0.89821 0.98986 1.03870 1.17951 0.78948 0.92302 0.95101 1.91735 1.25913 1.96990 1.91777 0.75490 0.85495 0.82345 0.84537 0.84345 0.80154 0.82379 0.82660 0.79776 0.79699 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 70. 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 -0.49 -6.90 12.76 5.29 0.07 -6.83 16 2 C 0.56 5.89 7.61 -12.40 -0.09 5.80 16 3 N -0.65 -6.74 5.28 -10.73 -0.06 -6.80 16 4 C 0.08 1.23 6.30 -83.65 -0.53 0.70 16 5 C -0.11 -1.66 9.96 -39.41 -0.39 -2.06 16 6 C -0.14 -2.82 9.39 -39.43 -0.37 -3.19 16 7 C 0.20 4.55 6.69 -83.54 -0.56 3.99 16 8 N -0.46 -12.17 3.80 -13.97 -0.05 -12.22 16 9 N -0.10 -2.69 12.85 60.35 0.78 -1.92 16 10 N -0.04 -1.24 13.66 60.35 0.82 -0.41 16 11 N -0.51 -15.59 12.93 27.78 0.36 -15.23 16 12 C 0.56 16.69 9.05 -86.42 -0.78 15.91 16 13 O -0.61 -18.79 15.32 5.09 0.08 -18.72 16 14 C -0.13 -2.53 9.66 -39.43 -0.38 -2.91 16 15 C -0.09 -1.46 8.69 -39.41 -0.34 -1.80 16 16 C -0.13 -0.89 5.87 -104.96 -0.62 -1.50 16 17 C -0.05 -0.31 9.24 -38.85 -0.36 -0.67 16 18 C 0.29 1.94 9.79 -38.73 -0.38 1.56 16 19 O -0.64 -8.22 17.23 -57.73 -0.99 -9.22 16 20 O -0.66 -8.11 17.23 -57.73 -0.99 -9.10 16 21 C -0.05 -0.19 9.74 -39.19 -0.38 -0.57 16 22 C -0.12 -0.28 10.00 -39.61 -0.40 -0.68 16 23 C 0.18 1.02 7.29 -38.81 -0.28 0.73 16 24 F -0.09 -0.72 15.54 2.25 0.03 -0.68 16 25 H 0.41 2.86 6.86 -40.82 -0.28 2.58 16 26 H 0.13 1.55 8.06 -52.48 -0.42 1.13 16 27 H 0.16 3.63 5.52 -52.49 -0.29 3.35 16 28 H 0.14 2.58 7.70 -52.49 -0.40 2.17 16 29 H 0.14 2.13 6.22 -52.48 -0.33 1.81 16 30 H 0.18 0.94 6.11 -52.49 -0.32 0.61 16 31 H 0.34 3.42 8.90 45.56 0.41 3.83 16 32 H 0.34 3.30 8.90 45.56 0.41 3.71 16 33 H 0.19 0.45 7.76 -52.49 -0.41 0.04 16 34 H 0.19 -0.17 8.06 -52.49 -0.42 -0.59 16 LS Contribution 319.98 15.07 4.82 4.82 Total: -1.00 -39.31 319.98 -3.06 -42.37 By element: Atomic # 1 Polarization: 20.69 SS G_CDS: -2.06 Total: 18.63 kcal Atomic # 6 Polarization: 21.18 SS G_CDS: -5.86 Total: 15.31 kcal Atomic # 7 Polarization: -38.44 SS G_CDS: 1.85 Total: -36.59 kcal Atomic # 8 Polarization: -42.02 SS G_CDS: -1.84 Total: -43.87 kcal Atomic # 9 Polarization: -0.72 SS G_CDS: 0.03 Total: -0.68 kcal Total LS contribution 4.82 Total: 4.82 kcal Total: -39.31 -3.06 -42.37 kcal The number of atoms in the molecule is 34 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. REAL300019772825.mol2 35 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 181.527 kcal (2) G-P(sol) polarization free energy of solvation -39.310 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 142.217 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.064 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.374 kcal (6) G-S(sol) free energy of system = (1) + (5) 139.153 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.05 seconds