Wall clock time and date at job start Mon Jan 13 2020 18:14:35 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 1.21574 * 1 3 3 N 1.34782 * 119.99866 * 2 1 4 4 C 1.39852 * 120.00063 * 5.27924 * 3 2 1 5 5 C 1.38869 * 120.07113 * 213.31049 * 4 3 2 6 6 C 1.38126 * 119.92237 * 180.02562 * 5 4 3 7 7 C 1.38267 * 120.07745 * 0.02562 * 6 5 4 8 8 C 1.38307 * 120.13873 * 0.25581 * 7 6 5 9 9 C 1.50704 * 119.96077 * 179.71917 * 8 7 6 10 10 C 1.50708 * 109.46917 * 89.99834 * 9 8 7 11 11 N 1.32505 * 126.60618 * 269.68853 * 10 9 8 12 12 N 1.28932 * 107.59322 * 179.86991 * 11 10 9 13 13 N 1.28757 * 109.00760 * 0.39845 * 12 11 10 14 14 N 1.28936 * 109.01278 * 359.75049 * 13 12 11 15 15 C 1.38085 * 120.07660 * 359.44767 * 8 7 6 16 16 C 1.47689 * 120.00234 * 179.97438 * 2 1 3 17 17 C 1.39297 * 120.10769 * 179.72646 * 16 2 1 18 18 C 1.39146 * 119.75106 * 179.78968 * 17 16 2 19 Xx 1.56999 * 120.01197 * 180.22992 * 18 17 16 20 19 O 1.42002 * 120.00195 * 180.25239 * 19 18 17 21 20 O 1.42000 * 120.00088 * 0.25725 * 19 18 17 22 21 C 1.39621 * 119.97411 * 0.48433 * 18 17 16 23 22 C 1.37895 * 120.22011 * 359.74423 * 22 18 17 24 23 C 1.38477 * 120.24601 * 0.02562 * 23 22 18 25 24 F 1.35106 * 119.99138 * 179.97438 * 24 23 22 26 25 H 0.96999 * 120.00020 * 185.28366 * 3 2 1 27 26 H 1.07996 * 120.03836 * 0.02562 * 5 4 3 28 27 H 1.08003 * 119.96209 * 180.02562 * 6 5 4 29 28 H 1.07999 * 119.92846 * 179.97438 * 7 6 5 30 29 H 1.08997 * 109.47672 * 210.00089 * 9 8 7 31 30 H 1.08999 * 109.46943 * 330.00533 * 9 8 7 32 31 H 1.07998 * 120.03605 * 180.27719 * 15 8 7 33 32 H 1.07999 * 120.12767 * 359.97438 * 17 16 2 34 33 H 0.96699 * 114.00180 * 179.97438 * 20 19 18 35 34 H 0.96703 * 114.00151 * 180.02562 * 21 19 18 36 35 H 1.08000 * 119.89073 * 179.72248 * 22 18 17 37 36 H 1.07993 * 119.87782 * 180.02562 * 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 1.2157 0.0000 0.0000 3 7 1.8896 1.1673 0.0000 4 6 1.1948 2.3758 0.1114 5 6 1.6644 3.5108 -0.5365 6 6 0.9760 4.7030 -0.4239 7 6 -0.1791 4.7673 0.3333 8 6 -0.6462 3.6401 0.9845 9 6 -1.9022 3.7163 1.8139 10 6 -3.0955 3.4030 0.9484 11 7 -3.8209 4.2710 0.2584 12 7 -4.7450 3.6096 -0.3506 13 7 -4.6281 2.3608 -0.0594 14 7 -3.6246 2.2069 0.7354 15 6 0.0338 2.4437 0.8712 16 6 1.9542 -1.2790 0.0006 17 6 3.3472 -1.2816 -0.0052 18 6 4.0355 -2.4909 -0.0002 19 8 6.3076 -3.7351 -0.0014 20 8 6.3233 -1.2757 -0.0016 21 6 3.3294 -3.6954 0.0004 22 6 1.9504 -3.6916 0.0013 23 6 1.2562 -2.4934 0.0011 24 9 -0.0948 -2.4956 0.0014 25 1 2.8565 1.1691 -0.0774 26 1 2.5668 3.4613 -1.1277 27 1 1.3405 5.5859 -0.9279 28 1 -0.7152 5.7008 0.4200 29 1 -1.8443 2.9942 2.6282 30 1 -2.0055 4.7204 2.2253 31 1 -0.3340 1.5629 1.3764 32 1 3.8910 -0.3485 -0.0105 33 1 7.2699 -3.6402 -0.0024 34 1 7.2844 -1.3829 -0.0026 35 1 3.8650 -4.6332 -0.0003 36 1 1.4099 -4.6264 0.0021 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 REAL300020156755.mol2 37 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 18:14:35 Heat of formation + Delta-G solvation = 154.755800 kcal Electronic energy + Delta-G solvation = -28426.375913 eV Core-core repulsion = 23870.130405 eV Total energy + Delta-G solvation = -4556.245508 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 1.32 seconds Orbital eigenvalues (eV) -49.64170 -41.14307 -40.83377 -39.66757 -38.33886 -35.28841 -33.12306 -32.55545 -32.48326 -31.89367 -31.06235 -30.39072 -29.67938 -29.13959 -26.05645 -25.30812 -23.72006 -22.53369 -21.54259 -20.75445 -20.32160 -19.45187 -18.83582 -17.75142 -17.57119 -16.70555 -16.55100 -15.94986 -15.61112 -15.39558 -15.32603 -14.77819 -14.60479 -14.39656 -14.32495 -14.12753 -14.06913 -13.85618 -13.56507 -13.34529 -12.80912 -12.56463 -12.41473 -11.91251 -11.66764 -11.34334 -10.99943 -10.63870 -10.55066 -10.49838 -10.47266 -10.12083 -9.96693 -9.82463 -9.34975 -8.85892 -8.40682 -8.21019 -8.17014 -8.01175 -7.47018 -5.69920 -2.55159 -0.53777 -0.24129 1.41894 1.67548 1.93026 2.43880 2.74394 3.01696 3.25592 3.43576 3.62916 3.92253 4.02764 4.25537 4.47528 4.51439 4.70336 4.71561 4.79053 4.99987 5.09257 5.16991 5.33413 5.48968 5.52158 5.66245 5.78183 5.93061 6.00730 6.25165 6.33380 6.46357 6.51586 6.70940 7.01606 7.05719 7.07155 7.24115 7.24732 7.64128 7.71373 8.15540 8.23195 8.74978 11.51269 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.015598 B = 0.003332 C = 0.002821 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1794.650801 B = 8401.759750 C = 9924.295551 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.461 6.461 2 C 0.552 3.448 3 N -0.662 5.662 4 C 0.130 3.870 5 C -0.151 4.151 6 C -0.104 4.104 7 C -0.114 4.114 8 C -0.039 4.039 9 C 0.033 3.967 10 C 0.056 3.944 11 N -0.387 5.387 12 N -0.201 5.201 13 N -0.200 5.200 14 N -0.377 5.377 15 C -0.102 4.102 16 C -0.130 4.130 17 C -0.053 4.053 18 C 0.292 3.708 19 O -0.657 6.657 20 O -0.652 6.652 21 C -0.053 4.053 22 C -0.119 4.119 23 C 0.181 3.819 24 F -0.081 7.081 25 H 0.408 0.592 26 H 0.121 0.879 27 H 0.124 0.876 28 H 0.127 0.873 29 H 0.077 0.923 30 H 0.079 0.921 31 H 0.135 0.865 32 H 0.181 0.819 33 H 0.337 0.663 34 H 0.338 0.662 35 H 0.185 0.815 36 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.462 -10.796 1.503 24.071 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 -0.332 6.332 2 C 0.337 3.663 3 N -0.308 5.308 4 C 0.038 3.962 5 C -0.171 4.171 6 C -0.123 4.123 7 C -0.133 4.133 8 C -0.041 4.041 9 C -0.008 4.008 10 C -0.226 4.226 11 N -0.252 5.252 12 N -0.193 5.193 13 N -0.191 5.191 14 N -0.242 5.242 15 C -0.122 4.122 16 C -0.134 4.134 17 C -0.071 4.071 18 C 0.280 3.720 19 O -0.486 6.486 20 O -0.481 6.481 21 C -0.071 4.071 22 C -0.138 4.138 23 C 0.160 3.840 24 F -0.059 7.059 25 H 0.244 0.756 26 H 0.139 0.861 27 H 0.142 0.858 28 H 0.144 0.856 29 H 0.095 0.905 30 H 0.098 0.902 31 H 0.153 0.847 32 H 0.198 0.802 33 H 0.173 0.827 34 H 0.174 0.826 35 H 0.203 0.797 36 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 18.133 -11.061 0.882 21.259 hybrid contribution 3.327 0.119 0.280 3.341 sum 21.460 -10.943 1.162 24.117 Atomic orbital electron populations 1.91123 1.11534 1.85783 1.44750 1.17606 0.87383 0.82601 0.78756 1.43183 1.10470 1.04257 1.72874 1.17533 0.95258 0.84386 0.99036 1.20714 1.02139 0.92636 1.01611 1.20857 0.95407 0.97044 0.99000 1.21153 0.95879 0.98918 0.97330 1.19836 0.94846 0.92434 0.96946 1.18393 0.86377 1.01833 0.94167 1.25136 1.01824 0.89174 1.06499 1.74717 1.06169 1.31465 1.12858 1.77883 1.19228 0.99899 1.22260 1.77905 1.14363 1.13131 1.13722 1.74788 1.07946 1.24767 1.16683 1.21011 0.94333 0.98441 0.98451 1.20015 0.89092 0.94981 1.09341 1.21455 0.89663 0.99958 0.96016 1.28371 0.43818 0.92388 1.07435 1.93482 1.23275 1.31837 1.99986 1.93477 1.23418 1.31240 1.99986 1.21527 0.90528 0.99587 0.95487 1.21183 0.89720 0.99068 1.03789 1.18018 0.79218 0.92288 0.94494 1.91788 1.25605 1.96950 1.91523 0.75555 0.86117 0.85782 0.85552 0.90462 0.90246 0.84682 0.80245 0.82747 0.82606 0.79743 0.79552 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 O -0.46 -8.52 13.02 5.30 0.07 -8.45 16 2 C 0.55 7.16 7.51 -12.40 -0.09 7.06 16 3 N -0.66 -7.60 5.28 -10.76 -0.06 -7.66 16 4 C 0.13 1.96 6.28 -83.72 -0.53 1.43 16 5 C -0.15 -2.02 9.96 -39.39 -0.39 -2.41 16 6 C -0.10 -1.50 10.04 -39.61 -0.40 -1.89 16 7 C -0.11 -1.97 9.70 -39.55 -0.38 -2.35 16 8 C -0.04 -0.75 5.11 -104.65 -0.54 -1.29 16 9 C 0.03 0.71 5.97 -29.03 -0.17 0.54 16 10 C 0.06 1.58 7.63 -155.99 -1.19 0.39 16 11 N -0.39 -11.96 12.45 32.58 0.41 -11.56 16 12 N -0.20 -6.63 13.46 60.35 0.81 -5.81 16 13 N -0.20 -6.62 13.46 60.35 0.81 -5.81 16 14 N -0.38 -11.87 12.45 32.58 0.41 -11.46 16 15 C -0.10 -1.89 8.31 -39.39 -0.33 -2.22 16 16 C -0.13 -1.13 5.87 -104.96 -0.62 -1.75 16 17 C -0.05 -0.36 9.24 -38.85 -0.36 -0.72 16 18 C 0.29 2.23 9.79 -38.73 -0.38 1.85 16 19 O -0.66 -8.50 17.23 -57.73 -0.99 -9.49 16 20 O -0.65 -8.57 17.23 -57.73 -0.99 -9.57 16 21 C -0.05 -0.25 9.74 -39.19 -0.38 -0.63 16 22 C -0.12 -0.48 10.00 -39.62 -0.40 -0.88 16 23 C 0.18 1.45 7.29 -38.81 -0.28 1.17 16 24 F -0.08 -0.95 15.54 2.25 0.03 -0.92 16 25 H 0.41 3.04 6.86 -40.82 -0.28 2.76 16 26 H 0.12 1.22 8.06 -52.49 -0.42 0.80 16 27 H 0.12 1.41 8.06 -52.48 -0.42 0.99 16 28 H 0.13 2.09 8.06 -52.49 -0.42 1.67 16 29 H 0.08 1.55 8.09 -51.93 -0.42 1.13 16 30 H 0.08 1.54 8.08 -51.93 -0.42 1.12 16 31 H 0.14 2.70 6.41 -52.49 -0.34 2.36 16 32 H 0.18 1.05 6.11 -52.49 -0.32 0.73 16 33 H 0.34 3.45 8.90 45.56 0.41 3.86 16 34 H 0.34 3.50 8.90 45.56 0.41 3.91 16 35 H 0.19 0.64 7.76 -52.49 -0.41 0.23 16 36 H 0.19 0.17 8.06 -52.49 -0.42 -0.26 16 LS Contribution 335.91 15.07 5.06 5.06 Total: -1.00 -44.14 335.91 -3.94 -48.08 By element: Atomic # 1 Polarization: 22.35 SS G_CDS: -3.06 Total: 19.29 kcal Atomic # 6 Polarization: 4.73 SS G_CDS: -6.43 Total: -1.70 kcal Atomic # 7 Polarization: -44.68 SS G_CDS: 2.38 Total: -42.30 kcal Atomic # 8 Polarization: -25.59 SS G_CDS: -1.92 Total: -27.51 kcal Atomic # 9 Polarization: -0.95 SS G_CDS: 0.03 Total: -0.92 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -44.14 -3.94 -48.08 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. REAL300020156755.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 202.836 kcal (2) G-P(sol) polarization free energy of solvation -44.138 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 158.699 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.943 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.080 kcal (6) G-S(sol) free energy of system = (1) + (5) 154.756 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.32 seconds