Wall clock time and date at job start Mon Jan 13 2020 19:35:04 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 1.52996 * 1 3 3 C 1.53001 * 109.18050 * 2 1 4 4 C 1.52592 * 109.32422 * 119.56097 * 2 1 3 5 5 C 1.50456 * 111.17613 * 176.13592 * 4 2 1 6 6 C 1.38095 * 120.26231 * 157.01429 * 5 4 2 7 7 C 1.38261 * 120.15118 * 180.02562 * 6 5 4 8 8 C 1.38954 * 120.48473 * 359.41411 * 7 6 5 9 9 N 1.39956 * 120.08993 * 180.31909 * 8 7 6 10 10 C 1.34780 * 120.00144 * 145.20148 * 9 8 7 11 11 O 1.21285 * 120.00033 * 4.63377 * 10 9 8 12 12 C 1.50694 * 119.99984 * 184.63505 * 10 9 8 13 13 C 1.52998 * 109.47050 * 179.97438 * 12 10 9 14 14 C 1.53008 * 109.46883 * 180.02562 * 13 12 10 15 15 C 1.50700 * 109.46858 * 180.02562 * 14 13 12 16 16 N 1.32099 * 126.53745 * 269.68777 * 15 14 13 17 17 N 1.28941 * 107.64536 * 179.87495 * 16 15 14 18 18 N 1.28777 * 108.89104 * 0.39240 * 17 16 15 19 19 N 1.28941 * 108.89784 * 359.75408 * 18 17 16 20 20 C 1.38869 * 119.82053 * 0.58099 * 8 7 6 21 21 C 1.38720 * 119.43722 * 359.79789 * 20 8 7 22 Xx 1.57617 * 121.00537 * 179.70243 * 21 20 8 23 22 O 1.41999 * 122.03447 * 351.49169 * 22 21 20 24 23 O 1.43321 * 109.32483 * 240.44052 * 2 1 3 25 24 H 1.09002 * 109.47118 * 300.44258 * 1 2 3 26 25 H 1.08998 * 109.47235 * 60.43510 * 1 2 3 27 26 H 1.08998 * 109.47534 * 180.43887 * 1 2 3 28 27 H 1.09000 * 109.46896 * 179.55602 * 3 2 1 29 28 H 1.08990 * 109.47372 * 299.56016 * 3 2 1 30 29 H 1.09001 * 109.47070 * 59.56463 * 3 2 1 31 30 H 1.08995 * 109.13589 * 55.69953 * 4 2 1 32 31 H 1.08998 * 109.09023 * 296.53892 * 4 2 1 33 32 H 1.08006 * 119.92333 * 359.73492 * 6 5 4 34 33 H 1.07995 * 119.75306 * 179.67078 * 7 6 5 35 34 H 0.96999 * 119.99551 * 325.20052 * 9 8 7 36 35 H 1.09001 * 109.47316 * 300.00453 * 12 10 9 37 36 H 1.09005 * 109.47120 * 59.99572 * 12 10 9 38 37 H 1.08988 * 109.47668 * 300.00254 * 13 12 10 39 38 H 1.09003 * 109.46847 * 60.00733 * 13 12 10 40 39 H 1.09000 * 109.47143 * 300.00066 * 14 13 12 41 40 H 1.08993 * 109.47213 * 60.00395 * 14 13 12 42 41 H 1.08000 * 120.27523 * 179.76826 * 20 8 7 43 42 H 0.96705 * 114.00071 * 179.97438 * 23 22 21 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 2.0326 1.4451 0.0000 4 6 2.0349 -0.7104 1.2525 5 6 3.5357 -0.8171 1.2491 6 6 4.2248 -0.9752 2.4353 7 6 5.6040 -1.0725 2.4295 8 6 6.3091 -1.0248 1.2331 9 7 7.7046 -1.1308 1.2363 10 6 8.3347 -1.7635 0.2268 11 8 7.7011 -2.1672 -0.7254 12 6 9.8265 -1.9695 0.2811 13 6 10.2856 -2.7079 -0.9778 14 6 11.8002 -2.9176 -0.9223 15 6 12.2524 -3.6444 -2.1626 16 7 12.3472 -4.9529 -2.3169 17 7 12.7663 -5.1758 -3.5157 18 7 12.9439 -4.0481 -4.1117 19 7 12.6351 -3.0941 -3.3011 20 6 5.6256 -0.8661 0.0346 21 6 4.2425 -0.7612 0.0473 22 8 4.0719 -0.3263 -2.5328 23 8 2.0042 -0.6672 -1.1764 24 1 -0.3633 0.5207 0.8860 25 1 -0.3633 0.5070 -0.8938 26 1 -0.3634 -1.0276 0.0079 27 1 3.1226 1.4506 0.0080 28 1 1.6732 1.9548 -0.8938 29 1 1.6603 1.9593 0.8861 30 1 1.6056 -1.7114 1.2932 31 1 1.7186 -0.1499 2.1322 32 1 3.6856 -1.0182 3.3701 33 1 6.1369 -1.1907 3.3614 34 1 8.2183 -0.7488 1.9651 35 1 10.3251 -1.0019 0.3374 36 1 10.0799 -2.5604 1.1613 37 1 9.7870 -3.6755 -1.0337 38 1 10.0322 -2.1172 -1.8582 39 1 12.2991 -1.9501 -0.8663 40 1 12.0532 -3.5084 -0.0420 41 1 6.1665 -0.8243 -0.8992 42 1 3.4628 -0.2302 -3.2778 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) 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 REAL300019841814.mol2 43 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 19:35:04 Heat of formation + Delta-G solvation = 137.745109 kcal Electronic energy + Delta-G solvation = -27407.081145 eV Core-core repulsion = 23237.617538 eV Total energy + Delta-G solvation = -4169.463606 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -41.19303 -40.93406 -39.53792 -37.49593 -35.27155 -34.57914 -32.07298 -31.85076 -31.27126 -30.68524 -30.44158 -30.03583 -27.61019 -27.38213 -26.16441 -23.52052 -22.84772 -21.58861 -20.56315 -20.50500 -19.56454 -19.32859 -17.94826 -17.25934 -16.49495 -16.21957 -15.61940 -15.49543 -14.77086 -14.64008 -14.56040 -14.29076 -14.18230 -14.04750 -13.95449 -13.63760 -13.42164 -12.91917 -12.77104 -12.60737 -12.23753 -12.15398 -12.04691 -11.97196 -11.77850 -11.62491 -11.40989 -11.00619 -10.89124 -10.52476 -10.35291 -10.16515 -9.81810 -9.79589 -9.60404 -8.84681 -8.80622 -8.67328 -8.25716 -8.22892 -7.54030 -5.45368 -1.91837 0.28353 0.44252 2.21893 2.45522 2.85297 3.86769 3.89687 4.16995 4.23169 4.36941 4.42156 4.53080 4.59483 4.64933 4.67198 4.80794 4.94001 5.00416 5.05893 5.11167 5.11633 5.24898 5.30168 5.34588 5.44418 5.49072 5.50830 5.53077 5.64063 5.72912 5.81440 5.87718 5.98706 6.02011 6.07784 6.10256 6.30836 6.51211 6.54210 6.81929 6.85543 7.46506 7.61820 7.74549 8.11368 8.21500 8.71075 11.46849 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.021386 B = 0.002487 C = 0.002311 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1308.934716 B =11254.410327 C =12115.308393 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.128 4.128 2 C 0.094 3.906 3 C -0.162 4.162 4 C -0.088 4.088 5 C -0.102 4.102 6 C -0.063 4.063 7 C -0.141 4.141 8 C 0.189 3.811 9 N -0.674 5.674 10 C 0.511 3.489 11 O -0.499 6.499 12 C -0.133 4.133 13 C -0.097 4.097 14 C 0.001 3.999 15 C 0.053 3.947 16 N -0.391 5.391 17 N -0.200 5.200 18 N -0.199 5.199 19 N -0.390 5.390 20 C -0.121 4.121 21 C 0.257 3.743 22 O -0.580 6.580 23 O -0.427 6.427 24 H 0.068 0.932 25 H 0.066 0.934 26 H 0.063 0.937 27 H 0.056 0.944 28 H 0.061 0.939 29 H 0.056 0.944 30 H 0.091 0.909 31 H 0.090 0.910 32 H 0.162 0.838 33 H 0.153 0.847 34 H 0.420 0.580 35 H 0.101 0.899 36 H 0.101 0.899 37 H 0.071 0.929 38 H 0.071 0.929 39 H 0.067 0.933 40 H 0.067 0.933 41 H 0.182 0.818 42 H 0.344 0.656 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -23.013 14.381 24.141 36.320 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 -0.185 4.185 2 C 0.046 3.954 3 C -0.219 4.219 4 C -0.125 4.125 5 C -0.103 4.103 6 C -0.082 4.082 7 C -0.161 4.161 8 C 0.093 3.907 9 N -0.322 5.322 10 C 0.300 3.700 11 O -0.371 6.371 12 C -0.173 4.173 13 C -0.136 4.136 14 C -0.039 4.039 15 C -0.229 4.229 16 N -0.255 5.255 17 N -0.191 5.191 18 N -0.191 5.191 19 N -0.255 5.255 20 C -0.141 4.141 21 C 0.242 3.758 22 O -0.410 6.410 23 O -0.367 6.367 24 H 0.087 0.913 25 H 0.085 0.915 26 H 0.082 0.918 27 H 0.075 0.925 28 H 0.080 0.920 29 H 0.075 0.925 30 H 0.109 0.891 31 H 0.108 0.892 32 H 0.179 0.821 33 H 0.171 0.829 34 H 0.258 0.742 35 H 0.119 0.881 36 H 0.120 0.880 37 H 0.090 0.910 38 H 0.090 0.910 39 H 0.085 0.915 40 H 0.085 0.915 41 H 0.199 0.801 42 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges -22.531 13.318 22.821 34.725 hybrid contribution -0.705 0.775 0.000 1.048 sum -23.236 14.093 22.821 35.487 Atomic orbital electron populations 1.22143 0.91020 1.02777 1.02572 1.21318 0.92905 0.92460 0.88751 1.22462 1.01440 0.96130 1.01876 1.21441 0.88225 1.02942 0.99940 1.20266 0.99038 1.03069 0.87975 1.20723 0.92974 0.99614 0.94858 1.21262 0.94243 1.02913 0.97684 1.17301 0.84265 0.98656 0.90483 1.43771 1.03601 1.57449 1.27389 1.21471 0.91468 0.75921 0.81187 1.90807 1.67483 1.47161 1.31672 1.21774 0.89039 1.03798 1.02710 1.21340 0.96009 1.00945 0.95318 1.19331 0.93559 0.98300 0.92756 1.25179 1.10099 0.90428 0.97202 1.74587 1.21529 1.15820 1.13592 1.77915 1.18935 1.21912 1.00369 1.77916 1.21574 0.93827 1.25793 1.74598 1.20153 1.29264 1.01476 1.21411 0.90650 1.01019 1.01042 1.29457 0.83644 1.01636 0.61080 1.93546 1.24597 1.98055 1.24823 1.95060 1.30582 1.77418 1.33603 0.91349 0.91509 0.91790 0.92461 0.91982 0.92463 0.89083 0.89151 0.82066 0.82897 0.74206 0.88070 0.88044 0.91048 0.91025 0.91457 0.91455 0.80075 0.82097 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -1.00 8.81 37.16 0.33 -0.68 16 2 C 0.09 0.97 1.09 -90.83 -0.10 0.87 16 3 C -0.16 -1.54 8.56 37.16 0.32 -1.22 16 4 C -0.09 -0.65 4.67 -28.21 -0.13 -0.78 16 5 C -0.10 -0.84 5.24 -104.31 -0.55 -1.39 16 6 C -0.06 -0.30 9.72 -39.63 -0.39 -0.68 16 7 C -0.14 -0.69 9.94 -39.31 -0.39 -1.08 16 8 C 0.19 1.61 6.30 -83.65 -0.53 1.08 16 9 N -0.67 -5.03 5.34 -9.84 -0.05 -5.09 16 10 C 0.51 6.07 7.68 -10.99 -0.08 5.99 16 11 O -0.50 -8.59 13.42 5.55 0.07 -8.51 16 12 C -0.13 -1.44 5.70 -27.89 -0.16 -1.60 16 13 C -0.10 -1.71 4.49 -26.73 -0.12 -1.83 16 14 C 0.00 0.03 5.84 -27.88 -0.16 -0.13 16 15 C 0.05 1.51 7.62 -156.72 -1.19 0.31 16 16 N -0.39 -12.16 12.43 32.44 0.40 -11.76 16 17 N -0.20 -6.60 13.47 60.35 0.81 -5.79 16 18 N -0.20 -6.61 13.47 60.35 0.81 -5.79 16 19 N -0.39 -12.18 12.43 32.44 0.40 -11.78 16 20 C -0.12 -1.50 8.51 -39.17 -0.33 -1.83 16 21 C 0.26 3.19 8.11 -38.92 -0.32 2.87 16 22 O -0.58 -10.90 17.84 -57.22 -1.02 -11.92 16 23 O -0.43 -6.72 13.61 -57.22 -0.78 -7.50 16 24 H 0.07 0.35 8.14 -51.93 -0.42 -0.07 16 25 H 0.07 0.56 8.14 -51.93 -0.42 0.14 16 26 H 0.06 0.50 8.14 -51.93 -0.42 0.07 16 27 H 0.06 0.62 6.39 -51.93 -0.33 0.29 16 28 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 29 H 0.06 0.38 8.14 -51.93 -0.42 -0.04 16 30 H 0.09 0.64 8.14 -51.93 -0.42 0.22 16 31 H 0.09 0.36 8.12 -51.93 -0.42 -0.06 16 32 H 0.16 0.17 8.06 -52.48 -0.42 -0.26 16 33 H 0.15 0.22 8.06 -52.49 -0.42 -0.20 16 34 H 0.42 1.29 8.82 -40.82 -0.36 0.93 16 35 H 0.10 0.82 8.14 -51.93 -0.42 0.40 16 36 H 0.10 0.82 8.14 -51.93 -0.42 0.39 16 37 H 0.07 1.43 8.10 -51.94 -0.42 1.01 16 38 H 0.07 1.44 8.10 -51.93 -0.42 1.02 16 39 H 0.07 1.20 8.14 -51.93 -0.42 0.78 16 40 H 0.07 1.20 8.14 -51.93 -0.42 0.78 16 41 H 0.18 2.86 6.19 -52.49 -0.33 2.53 16 42 H 0.34 5.50 9.26 45.56 0.42 5.92 16 LS Contribution 356.83 15.07 5.38 5.38 Total: -1.00 -44.09 356.83 -4.71 -48.80 By element: Atomic # 1 Polarization: 21.00 SS G_CDS: -6.93 Total: 14.07 kcal Atomic # 6 Polarization: 3.71 SS G_CDS: -3.81 Total: -0.10 kcal Atomic # 7 Polarization: -42.59 SS G_CDS: 2.38 Total: -40.21 kcal Atomic # 8 Polarization: -26.21 SS G_CDS: -1.73 Total: -27.94 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -44.09 -4.71 -48.80 kcal The number of atoms in the molecule is 42 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. REAL300019841814.mol2 43 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 186.542 kcal (2) G-P(sol) polarization free energy of solvation -44.091 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 142.451 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.706 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.797 kcal (6) G-S(sol) free energy of system = (1) + (5) 137.745 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds