Wall clock time and date at job start Tue Jan 14 2020 11:28:34 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 1.21915 * 1 3 3 O 1.21926 * 120.00289 * 2 1 4 4 C 1.50702 * 120.00312 * 180.02562 * 2 1 3 5 5 H 1.08994 * 109.46995 * 20.00017 * 4 2 1 6 6 C 1.53001 * 109.47218 * 259.99966 * 4 2 1 7 7 C 1.53001 * 109.47149 * 179.97438 * 6 4 2 8 8 C 1.52994 * 109.47019 * 60.00196 * 7 6 4 9 9 C 1.53003 * 109.47312 * 299.99701 * 8 7 6 10 10 H 1.09003 * 109.46896 * 300.00349 * 9 8 7 11 11 N 1.46493 * 109.47126 * 180.02562 * 9 8 7 12 12 C 1.34776 * 120.00060 * 84.72959 * 11 9 8 13 13 O 1.21582 * 119.99849 * 0.27074 * 12 11 9 14 14 N 1.34777 * 120.00205 * 180.27489 * 12 11 9 15 15 C 1.39181 * 120.00150 * 175.45577 * 14 12 11 16 16 C 1.35167 * 120.01038 * 34.99791 * 15 14 12 17 17 C 1.40127 * 122.27815 * 179.71415 * 16 15 14 18 18 C 1.34671 * 122.50890 * 0.57389 * 17 16 15 19 19 C 1.47647 * 120.34952 * 359.72708 * 18 17 16 20 20 C 1.48118 * 117.50263 * 359.97438 * 19 18 17 21 21 N 1.32245 * 116.67587 * 179.97438 * 20 19 18 22 Xx 1.67120 * 100.50087 * 359.97438 * 21 20 19 23 22 N 1.32730 * 125.96779 * 179.97438 * 19 18 17 24 23 C 1.53001 * 109.46834 * 60.00185 * 9 8 7 25 24 H 1.09003 * 109.46894 * 299.99970 * 6 4 2 26 25 H 1.09003 * 109.47032 * 59.99882 * 6 4 2 27 26 H 1.09006 * 109.47190 * 180.02562 * 7 6 4 28 27 H 1.09003 * 109.47245 * 299.99812 * 7 6 4 29 28 H 1.09004 * 109.46832 * 180.02562 * 8 7 6 30 29 H 1.08994 * 109.47309 * 60.00004 * 8 7 6 31 30 H 0.96999 * 120.00365 * 264.99733 * 11 9 8 32 31 H 0.97000 * 119.99770 * 355.45072 * 14 12 11 33 32 H 1.07998 * 118.85986 * 359.97438 * 16 15 14 34 33 H 1.08001 * 118.74472 * 180.30104 * 17 16 15 35 34 H 1.07998 * 119.82992 * 179.75176 * 18 17 16 36 35 H 1.08994 * 109.47076 * 60.00132 * 24 9 8 37 36 H 1.08994 * 109.46856 * 180.02562 * 24 9 8 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 1 1.3181 -2.1024 -0.3524 6 6 2.4447 -1.6221 1.4199 7 6 3.2092 -2.9474 1.4194 8 6 4.4211 -2.8367 0.4921 9 6 3.9492 -2.5197 -0.9284 10 1 3.2942 -3.3169 -1.2800 11 7 5.1096 -2.4143 -1.8163 12 6 5.6360 -3.5237 -2.3719 13 8 5.1448 -4.6114 -2.1400 14 7 6.7070 -3.4273 -3.1844 15 6 7.3086 -4.5793 -3.6824 16 6 6.5537 -5.6579 -3.9887 17 6 7.1087 -6.8394 -4.4983 18 6 8.4309 -6.9866 -4.7073 19 6 9.3616 -5.8808 -4.4053 20 6 8.7828 -4.6259 -3.8724 21 7 9.6310 -3.6466 -3.6072 22 7 10.6788 -5.9043 -4.5673 23 6 3.1847 -1.1944 -0.9279 24 1 3.0993 -0.8247 1.7717 25 1 1.5812 -1.7014 2.0804 26 1 3.5451 -3.1736 2.4314 27 1 2.5542 -3.7446 1.0677 28 1 4.9655 -3.7811 0.4914 29 1 5.0760 -2.0396 0.8438 30 1 5.5015 -1.5465 -2.0014 31 1 7.0585 -2.5550 -3.4221 32 1 5.4854 -5.6058 -3.8395 33 1 6.4514 -7.6650 -4.7281 34 1 8.8126 -7.9182 -5.0982 35 1 3.8396 -0.3973 -0.5762 36 1 2.8481 -0.9688 -1.9397 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458641.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 11:28:34 Heat of formation + Delta-G solvation = 35.449606 kcal Electronic energy + Delta-G solvation = -23904.214197 eV Core-core repulsion = 20120.471612 eV Total energy + Delta-G solvation = -3783.742584 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 5.54 seconds Orbital eigenvalues (eV) -41.06740 -39.20264 -38.26060 -36.45354 -35.34401 -34.56419 -33.99828 -32.17874 -32.07272 -30.13418 -29.49176 -28.28521 -25.83834 -23.26697 -22.63723 -21.53774 -21.41589 -20.47516 -19.71771 -18.70084 -17.63034 -17.31342 -16.30657 -16.06237 -15.49050 -15.35363 -14.86286 -14.31558 -14.17225 -14.06576 -13.92441 -13.64224 -13.32883 -13.20055 -13.07329 -12.66417 -12.42052 -12.34435 -12.00481 -11.73158 -11.45952 -11.25172 -10.91869 -10.62614 -10.47850 -10.29436 -10.21271 -9.81984 -9.78918 -9.09435 -8.38196 -8.22883 -7.61212 -7.49710 -6.94995 -2.04540 -0.62369 1.26434 1.54566 2.11889 2.74215 3.09247 3.38104 3.84884 4.00989 4.17606 4.62617 4.73023 5.06796 5.10754 5.15267 5.33555 5.40671 5.45791 5.54580 5.72326 5.77361 5.80989 5.86335 5.94296 5.96364 6.03331 6.11641 6.20315 6.27168 6.34551 6.39649 6.47585 6.54218 6.61409 6.75024 6.77218 7.00767 7.07760 7.18381 7.61154 8.19226 10.58784 10.97636 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.033646 B = 0.003418 C = 0.003355 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 831.982939 B = 8188.966238 C = 8343.775284 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.498 3.502 3 O -0.698 6.698 4 C -0.148 4.148 5 H 0.063 0.937 6 C -0.100 4.100 7 C -0.113 4.113 8 C -0.125 4.125 9 C 0.159 3.841 10 H 0.090 0.910 11 N -0.724 5.724 12 C 0.704 3.296 13 O -0.563 6.563 14 N -0.671 5.671 15 C 0.228 3.772 16 C -0.128 4.128 17 C -0.020 4.020 18 C -0.111 4.111 19 C 0.186 3.814 20 C 0.150 3.850 21 N -0.365 5.365 22 N -0.307 5.307 23 C -0.099 4.099 24 H 0.061 0.939 25 H 0.059 0.941 26 H 0.059 0.941 27 H 0.061 0.939 28 H 0.061 0.939 29 H 0.062 0.938 30 H 0.400 0.600 31 H 0.413 0.587 32 H 0.168 0.832 33 H 0.153 0.847 34 H 0.164 0.836 35 H 0.073 0.927 36 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.998 -17.418 -9.275 24.194 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 0.333 3.667 3 O -0.614 6.614 4 C -0.169 4.169 5 H 0.082 0.918 6 C -0.138 4.138 7 C -0.151 4.151 8 C -0.163 4.163 9 C 0.056 3.944 10 H 0.108 0.892 11 N -0.376 5.376 12 C 0.405 3.595 13 O -0.439 6.439 14 N -0.317 5.317 15 C 0.123 3.877 16 C -0.156 4.156 17 C -0.044 4.044 18 C -0.137 4.137 19 C -0.044 4.044 20 C -0.085 4.085 21 N -0.122 5.122 22 N -0.063 5.063 23 C -0.137 4.137 24 H 0.080 0.920 25 H 0.078 0.922 26 H 0.078 0.922 27 H 0.080 0.920 28 H 0.079 0.921 29 H 0.080 0.920 30 H 0.234 0.766 31 H 0.250 0.750 32 H 0.185 0.815 33 H 0.171 0.829 34 H 0.182 0.818 35 H 0.092 0.908 36 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges 15.819 -16.807 -8.845 24.717 hybrid contribution -0.001 0.242 -0.173 0.298 sum 15.818 -16.565 -9.018 24.615 Atomic orbital electron populations 1.90625 1.18214 1.90504 1.62391 1.18121 0.86088 0.86220 0.76264 1.90603 1.73994 1.34506 1.62320 1.22292 0.96467 1.03923 0.94260 0.91850 1.21326 0.99347 0.95997 0.97111 1.21518 0.96473 0.98601 0.98506 1.21889 0.98405 1.01345 0.94694 1.21224 0.84627 1.00306 0.88264 0.89226 1.45444 1.34266 1.07743 1.50155 1.15871 0.79797 0.85547 0.78281 1.90924 1.62039 1.25737 1.65250 1.42525 1.31330 1.08009 1.49829 1.17422 0.82672 0.89188 0.98427 1.21013 1.02621 0.92488 0.99443 1.20936 0.94658 0.97320 0.91467 1.21748 0.91329 0.91991 1.08598 1.26353 0.94534 0.89724 0.93826 1.25145 0.92239 0.89936 1.01143 1.87855 1.20778 1.10046 0.93474 1.87977 1.08628 1.06570 1.03156 1.21558 0.97359 0.94389 1.00439 0.92023 0.92247 0.92234 0.91995 0.92053 0.91952 0.76583 0.75003 0.81469 0.82919 0.81842 0.90833 0.92142 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 115. 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 -25.17 18.00 -20.22 -0.36 -25.53 16 2 C 0.50 15.97 6.99 36.01 0.25 16.22 16 3 O -0.70 -24.17 17.29 -20.23 -0.35 -24.52 16 4 C -0.15 -3.52 2.58 -91.77 -0.24 -3.76 16 5 H 0.06 1.48 8.14 -51.93 -0.42 1.06 16 6 C -0.10 -2.05 5.19 -26.73 -0.14 -2.19 16 7 C -0.11 -1.80 5.92 -26.73 -0.16 -1.95 16 8 C -0.12 -1.87 5.49 -26.73 -0.15 -2.02 16 9 C 0.16 2.47 2.45 -67.93 -0.17 2.30 16 10 H 0.09 1.47 7.58 -51.93 -0.39 1.08 16 11 N -0.72 -9.00 5.08 -58.68 -0.30 -9.30 16 12 C 0.70 8.67 8.34 -86.92 -0.72 7.95 16 13 O -0.56 -8.22 13.40 5.29 0.07 -8.15 16 14 N -0.67 -6.56 5.34 -12.63 -0.07 -6.62 16 15 C 0.23 2.18 6.51 -81.29 -0.53 1.65 16 16 C -0.13 -1.00 8.55 -39.97 -0.34 -1.34 16 17 C -0.02 -0.09 9.83 -40.14 -0.39 -0.49 16 18 C -0.11 -0.59 10.27 -37.01 -0.38 -0.97 16 19 C 0.19 1.79 7.36 -79.58 -0.59 1.21 16 20 C 0.15 1.64 7.34 -79.31 -0.58 1.05 16 21 N -0.37 -4.87 19.00 35.14 0.67 -4.20 16 22 N -0.31 -3.69 19.05 34.97 0.67 -3.02 16 23 C -0.10 -1.94 4.39 -26.73 -0.12 -2.06 16 24 H 0.06 1.30 8.14 -51.93 -0.42 0.88 16 25 H 0.06 1.25 8.14 -51.93 -0.42 0.82 16 26 H 0.06 0.84 8.14 -51.93 -0.42 0.41 16 27 H 0.06 0.96 8.14 -51.93 -0.42 0.54 16 28 H 0.06 0.90 8.14 -51.93 -0.42 0.47 16 29 H 0.06 0.92 8.14 -51.93 -0.42 0.50 16 30 H 0.40 4.14 8.62 -40.82 -0.35 3.79 16 31 H 0.41 3.32 8.84 -40.82 -0.36 2.95 16 32 H 0.17 1.48 6.03 -52.49 -0.32 1.17 16 33 H 0.15 0.21 8.06 -52.49 -0.42 -0.22 16 34 H 0.16 0.41 8.06 -52.49 -0.42 -0.02 16 35 H 0.07 1.50 7.87 -51.93 -0.41 1.09 16 36 H 0.06 1.20 8.14 -51.93 -0.42 0.78 16 LS Contribution 308.57 15.07 4.65 4.65 Total: -1.00 -40.46 308.57 -5.34 -45.79 By element: Atomic # 1 Polarization: 21.36 SS G_CDS: -6.06 Total: 15.30 kcal Atomic # 6 Polarization: 19.85 SS G_CDS: -4.25 Total: 15.60 kcal Atomic # 7 Polarization: -24.11 SS G_CDS: 0.97 Total: -23.14 kcal Atomic # 8 Polarization: -57.56 SS G_CDS: -0.64 Total: -58.20 kcal Total LS contribution 4.65 Total: 4.65 kcal Total: -40.46 -5.34 -45.79 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. REAL300013458641.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 81.243 kcal (2) G-P(sol) polarization free energy of solvation -40.457 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 40.785 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.336 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.793 kcal (6) G-S(sol) free energy of system = (1) + (5) 35.450 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.54 seconds