Wall clock time and date at job start Mon Jan 13 2020 21:16:55 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21360 * 1 3 3 N 1.34775 * 119.99738 * 2 1 4 4 C 1.46494 * 120.00305 * 0.02562 * 3 2 1 5 5 C 1.50698 * 109.47252 * 179.97438 * 4 3 2 6 6 N 1.32104 * 126.52985 * 270.31013 * 5 4 3 7 7 N 1.28946 * 107.64142 * 179.97438 * 6 5 4 8 8 N 1.28796 * 108.89100 * 0.02562 * 7 6 5 9 9 N 1.28944 * 108.88993 * 359.74857 * 8 7 6 10 10 C 1.49356 * 119.99904 * 179.73733 * 2 1 3 11 11 O 1.21374 * 119.99810 * 179.97438 * 10 2 1 12 12 N 1.34771 * 119.99847 * 359.97438 * 10 2 1 13 13 C 1.39723 * 119.99756 * 175.36971 * 12 10 2 14 14 C 1.38908 * 120.07569 * 35.34752 * 13 12 10 15 15 C 1.38122 * 119.92415 * 180.02562 * 14 13 12 16 16 C 1.38272 * 120.07765 * 359.97438 * 15 14 13 17 17 C 1.38318 * 120.14857 * 0.02991 * 16 15 14 18 Xx 1.81006 * 119.95983 * 180.02562 * 17 16 15 19 18 F 8.95365 * 87.15288 * 196.79327 * 2 1 3 20 19 F 1.61003 * 89.99778 * 314.99338 * 18 17 16 21 20 F 1.60996 * 90.00248 * 134.99579 * 18 17 16 22 21 F 1.60997 * 90.00042 * 44.99385 * 18 17 16 23 22 F 1.61008 * 89.99687 * 224.99530 * 18 17 16 24 23 C 1.38073 * 120.07958 * 359.66860 * 17 16 15 25 24 H 0.97004 * 119.99423 * 180.02562 * 3 2 1 26 25 H 1.08999 * 109.46812 * 299.99617 * 4 3 2 27 26 H 1.08995 * 109.47395 * 59.99506 * 4 3 2 28 27 H 0.97001 * 120.00601 * 355.36758 * 12 10 2 29 28 H 1.07998 * 120.04207 * 359.97438 * 14 13 12 30 29 H 1.08004 * 119.96382 * 179.97438 * 15 14 13 31 30 H 1.07993 * 119.92622 * 179.97438 * 16 15 14 32 31 H 1.08001 * 120.04390 * 180.02562 * 24 17 16 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 1.2136 0.0000 0.0000 3 7 1.8874 1.1672 0.0000 4 6 1.1550 2.4359 0.0006 5 6 2.1342 3.5813 0.0011 6 7 2.6496 4.1748 1.0628 7 7 3.4411 5.1034 0.6458 8 7 3.4356 5.1087 -0.6421 9 7 2.6447 4.1801 -1.0600 10 6 1.9604 -1.2935 0.0059 11 8 3.1741 -1.2934 0.0055 12 7 1.2865 -2.4606 0.0118 13 6 1.9816 -3.6691 -0.0803 14 6 3.2246 -3.8051 0.5248 15 6 3.9093 -5.0010 0.4312 16 6 3.3586 -6.0623 -0.2632 17 6 2.1212 -5.9303 -0.8670 18 9 0.7689 -8.5612 -2.5837 19 9 2.8250 -7.5912 -2.4840 20 9 -0.0152 -7.0551 -1.0647 21 9 1.8166 -8.3158 -0.5755 22 9 0.9932 -6.3304 -2.9732 23 6 1.4285 -4.7397 -0.7723 24 1 2.8575 1.1672 -0.0004 25 1 0.5280 2.4938 -0.8892 26 1 0.5286 2.4935 0.8907 27 1 0.3188 -2.4617 0.0800 28 1 3.6555 -2.9765 1.0670 29 1 4.8759 -5.1073 0.9011 30 1 3.8963 -6.9961 -0.3352 31 1 0.4621 -4.6374 -1.2436 RHF calculation, no. of doubly occupied orbitals= 63 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020054396.mol2 32 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 21:16:55 Heat of formation + Delta-G solvation = 362.511061 kcal Electronic energy + Delta-G solvation = -30153.686153 eV Core-core repulsion = 24481.138791 eV Total energy + Delta-G solvation = -5672.547362 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 339.072 amu Computer time = 36.31 seconds Orbital eigenvalues (eV) -44.34082 -44.19799 -44.13961 -44.04417 -43.50606 -43.48846 -42.56540 -40.99536 -39.64264 -36.96427 -35.97957 -33.01600 -32.61137 -32.36227 -31.52573 -28.52222 -26.06256 -24.33289 -23.44938 -23.09190 -22.02151 -21.54650 -20.22045 -18.75477 -18.25551 -17.58804 -17.45632 -17.14821 -16.60894 -16.16829 -15.90512 -15.65836 -15.41816 -15.23998 -15.15857 -14.96385 -14.91016 -14.71604 -14.31656 -14.13550 -14.11892 -14.11013 -14.00090 -13.87535 -13.86019 -13.74470 -13.62591 -13.56695 -13.31448 -12.91117 -12.47880 -12.26843 -12.17593 -11.87014 -11.37834 -11.35930 -11.13561 -10.82084 -10.81769 -10.79869 -10.42885 -10.17475 -10.02790 -5.21210 -4.75329 -3.21242 -0.78840 -0.67046 0.12404 0.78202 1.74399 1.80066 1.99512 2.05617 2.44632 2.75521 3.04619 3.13827 3.22711 3.40645 3.56164 3.60056 4.08124 4.10198 4.36350 4.43702 4.54617 4.72186 4.76354 4.92658 5.08765 5.17842 5.50329 5.50486 5.72072 6.03223 6.15584 6.31069 6.64459 8.90152 Molecular weight = 339.07amu Principal moments of inertia in cm(-1) A = 0.025871 B = 0.002255 C = 0.002196 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1082.018007 B =12413.916482 C =12744.748282 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.530 6.530 2 C 0.515 3.485 3 N -0.679 5.679 4 C 0.245 3.755 5 C 0.042 3.958 6 N -0.386 5.386 7 N -0.211 5.211 8 N -0.212 5.212 9 N -0.388 5.388 10 C 0.533 3.467 11 O -0.494 6.494 12 N -0.630 5.630 13 C 0.204 3.796 14 C -0.100 4.100 15 C -0.004 4.004 16 C -0.111 4.111 17 C 0.351 3.649 18 F -0.218 7.218 19 F -0.152 7.152 20 F -0.166 7.166 21 F -0.151 7.151 22 F -0.169 7.169 23 C -0.144 4.144 24 H 0.414 0.586 25 H 0.095 0.905 26 H 0.099 0.901 27 H 0.442 0.558 28 H 0.187 0.813 29 H 0.235 0.765 30 H 0.196 0.804 31 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.834 -23.983 5.018 24.517 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 -0.408 6.408 2 C 0.295 3.705 3 N -0.331 5.331 4 C 0.120 3.880 5 C -0.240 4.240 6 N -0.251 5.251 7 N -0.203 5.203 8 N -0.204 5.204 9 N -0.253 5.253 10 C 0.315 3.685 11 O -0.366 6.366 12 N -0.278 5.278 13 C 0.108 3.892 14 C -0.119 4.119 15 C -0.021 4.021 16 C -0.129 4.129 17 C 0.345 3.655 18 F -0.218 7.218 19 F -0.151 7.151 20 F -0.165 7.165 21 F -0.150 7.150 22 F -0.167 7.167 23 C -0.164 4.164 24 H 0.250 0.750 25 H 0.113 0.887 26 H 0.117 0.883 27 H 0.284 0.716 28 H 0.204 0.796 29 H 0.251 0.749 30 H 0.213 0.787 31 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges 1.518 -22.953 5.028 23.546 hybrid contribution -1.483 -1.329 -1.040 2.247 sum 0.035 -24.281 3.988 24.607 Atomic orbital electron populations 1.90810 1.13289 1.87358 1.49310 1.19693 0.87355 0.84658 0.78778 1.45798 1.11914 1.04669 1.70715 1.19106 0.89255 0.75607 1.04075 1.25859 1.06553 1.04361 0.87268 1.74637 1.11740 1.08265 1.30476 1.77987 1.18670 1.17590 1.06042 1.77994 1.18664 1.17676 1.06054 1.74646 1.11954 1.08130 1.30615 1.19951 0.87277 0.84707 0.76586 1.90817 1.13405 1.87009 1.45377 1.42997 1.13156 1.01735 1.69918 1.17150 0.93552 0.83354 0.95122 1.22306 0.92511 1.00498 0.96611 1.21917 1.00907 0.85754 0.93501 1.22341 0.90567 1.04682 0.95276 1.27071 0.87533 0.59345 0.91552 2.00000 1.47990 1.77724 1.96104 1.99920 1.23572 1.93748 1.97858 1.99920 1.49103 1.68621 1.98828 1.99918 1.55122 1.83222 1.76690 1.99920 1.74135 1.51919 1.90751 1.21219 1.06191 0.87168 1.01830 0.74980 0.88674 0.88343 0.71560 0.79635 0.74858 0.78675 0.79751 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 898. 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 -0.53 -13.64 16.48 -3.28 -0.05 -13.70 16 2 C 0.52 11.90 7.89 87.24 0.69 12.58 16 3 N -0.68 -19.52 5.54 -468.26 -2.59 -22.11 16 4 C 0.25 8.55 6.30 85.63 0.54 9.09 16 5 C 0.04 2.01 7.73 138.58 1.07 3.08 16 6 N -0.39 -20.68 12.43 -51.30 -0.64 -21.32 16 7 N -0.21 -12.30 13.47 37.02 0.50 -11.80 16 8 N -0.21 -12.41 13.47 37.02 0.50 -11.91 16 9 N -0.39 -20.99 12.43 -51.30 -0.64 -21.63 16 10 C 0.53 8.79 7.73 87.24 0.67 9.47 16 11 O -0.49 -9.23 13.92 -3.32 -0.05 -9.28 16 12 N -0.63 -6.27 5.32 -304.84 -1.62 -7.89 16 13 C 0.20 1.54 6.29 38.22 0.24 1.79 16 14 C -0.10 -0.37 8.69 22.40 0.19 -0.17 16 15 C 0.00 0.01 10.04 22.25 0.22 0.23 16 16 C -0.11 -0.48 8.62 22.30 0.19 -0.29 16 17 C 0.35 4.50 4.82 22.25 0.11 4.61 16 18 F -0.22 -8.14 16.66 44.97 0.75 -7.39 16 19 F -0.15 -4.07 15.30 44.97 0.69 -3.38 16 20 F -0.17 -4.62 15.30 44.97 0.69 -3.94 16 21 F -0.15 -3.88 15.31 44.97 0.69 -3.19 16 22 F -0.17 -4.93 15.32 44.97 0.69 -4.24 16 23 C -0.14 -1.41 8.54 22.40 0.19 -1.22 16 24 H 0.41 12.40 7.93 -92.71 -0.74 11.66 16 25 H 0.10 3.14 8.14 -2.39 -0.02 3.12 16 26 H 0.10 3.19 8.14 -2.39 -0.02 3.17 16 27 H 0.44 3.20 8.30 -92.71 -0.77 2.43 16 28 H 0.19 0.78 6.24 -2.91 -0.02 0.76 16 29 H 0.24 -2.44 8.06 -2.91 -0.02 -2.47 16 30 H 0.20 0.41 7.39 -2.91 -0.02 0.39 16 31 H 0.19 1.83 7.39 -2.91 -0.02 1.81 16 Total: -1.00 -83.14 309.19 1.40 -81.73 By element: Atomic # 1 Polarization: 22.51 SS G_CDS: -1.63 Total: 20.88 kcal Atomic # 6 Polarization: 35.03 SS G_CDS: 4.12 Total: 39.16 kcal Atomic # 7 Polarization: -92.17 SS G_CDS: -4.49 Total: -96.66 kcal Atomic # 8 Polarization: -22.87 SS G_CDS: -0.10 Total: -22.97 kcal Atomic # 9 Polarization: -25.64 SS G_CDS: 3.50 Total: -22.13 kcal Total: -83.14 1.40 -81.73 kcal The number of atoms in the molecule is 31 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. REAL300020054396.mol2 32 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 444.246 kcal (2) G-P(sol) polarization free energy of solvation -83.137 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 361.109 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.402 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.735 kcal (6) G-S(sol) free energy of system = (1) + (5) 362.511 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.31 seconds