Wall clock time and date at job start Mon Jan 13 2020 21:10:16 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 1.21541 * 1 3 3 N 1.34781 * 119.99612 * 2 1 4 4 C 1.39828 * 120.00030 * 355.36702 * 3 2 1 5 5 C 1.38877 * 120.06998 * 35.34833 * 4 3 2 6 6 C 1.38128 * 119.92083 * 179.97438 * 5 4 3 7 7 C 1.38261 * 120.07902 * 0.02562 * 6 5 4 8 8 C 1.38315 * 120.14248 * 0.02562 * 7 6 5 9 Xx 1.81000 * 119.95842 * 179.97438 * 8 7 6 10 9 F 7.80759 * 98.77725 * 340.13553 * 2 1 3 11 10 F 1.60993 * 90.00370 * 314.99721 * 9 8 7 12 11 F 1.61004 * 89.99502 * 135.00029 * 9 8 7 13 12 F 1.60998 * 90.00027 * 45.00079 * 9 8 7 14 13 F 1.61006 * 89.99845 * 224.99702 * 9 8 7 15 14 C 1.38082 * 120.07280 * 359.69909 * 8 7 6 16 15 C 1.48058 * 120.00371 * 179.72916 * 2 1 3 17 16 C 1.39407 * 119.58099 * 0.26966 * 16 2 1 18 17 C 1.38340 * 119.19375 * 179.97438 * 17 16 2 19 18 C 1.39834 * 118.37488 * 0.02562 * 18 17 16 20 19 C 1.47985 * 120.45161 * 180.02562 * 19 18 17 21 20 N 1.33416 * 126.75518 * 0.30520 * 20 19 18 22 21 N 1.28917 * 107.48408 * 180.02562 * 21 20 19 23 22 N 1.28695 * 109.27093 * 0.02562 * 22 21 20 24 23 N 1.28927 * 109.26811 * 359.72472 * 23 22 21 25 24 C 1.39815 * 119.09581 * 359.97438 * 19 18 17 26 25 N 1.31323 * 120.71549 * 359.74579 * 25 19 18 27 26 H 0.96993 * 119.99794 * 175.37191 * 3 2 1 28 27 H 1.07999 * 120.03839 * 359.95962 * 5 4 3 29 28 H 1.08010 * 119.95723 * 179.97438 * 6 5 4 30 29 H 1.07992 * 119.92887 * 179.97438 * 7 6 5 31 30 H 1.08004 * 120.03766 * 180.02562 * 15 8 7 32 31 H 1.08002 * 120.39797 * 359.96036 * 17 16 2 33 32 H 1.08001 * 120.81412 * 179.97438 * 18 17 16 34 33 H 1.07994 * 119.64125 * 179.97438 * 25 19 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 1.2154 0.0000 0.0000 3 7 1.8892 1.1673 0.0000 4 6 1.1935 2.3762 -0.0978 5 6 -0.0490 2.5149 0.5070 6 6 -0.7334 3.7107 0.4089 7 6 -0.1832 4.7686 -0.2909 8 6 1.0535 4.6334 -0.8953 9 9 2.4068 7.2570 -2.6219 10 9 0.3481 6.2857 -2.5202 11 9 3.1897 5.7569 -1.1012 12 9 1.3586 7.0203 -0.6166 13 9 2.1792 5.0223 -3.0047 14 6 1.7456 3.4426 -0.7962 15 6 1.9558 -1.2822 0.0061 16 6 1.2500 -2.4844 0.0060 17 6 1.9499 -3.6777 0.0112 18 6 3.3474 -3.6285 0.0168 19 6 4.1418 -4.8770 0.0218 20 7 3.6686 -6.1244 0.0161 21 7 4.6808 -6.9227 0.0242 22 7 5.7665 -6.2318 0.0353 23 7 5.4722 -4.9766 0.0287 24 6 3.9838 -2.3836 0.0164 25 7 3.2840 -1.2724 0.0059 26 1 2.8568 1.1687 0.0678 27 1 -0.4796 1.6887 1.0532 28 1 -1.6999 3.8191 0.8786 29 1 -0.7206 5.7023 -0.3664 30 1 2.7114 3.3377 -1.2680 31 1 0.1700 -2.4841 0.0023 32 1 1.4297 -4.6241 0.0117 33 1 5.0627 -2.3353 0.0212 RHF calculation, no. of doubly occupied orbitals= 66 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020017531.mol2 34 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 21:10:16 Heat of formation + Delta-G solvation = 433.157722 kcal Electronic energy + Delta-G solvation = -32028.464972 eV Core-core repulsion = 26292.984850 eV Total energy + Delta-G solvation = -5735.480122 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 359.073 amu Computer time = 16.95 seconds Orbital eigenvalues (eV) -44.56114 -44.29815 -43.90354 -43.73621 -43.44799 -43.42946 -42.34984 -41.11572 -39.80124 -36.39365 -34.52712 -33.32281 -32.89909 -32.52954 -31.61849 -30.43294 -26.54948 -24.94040 -24.28291 -24.15976 -22.76778 -22.33367 -21.61788 -19.79523 -18.55344 -18.02343 -17.70356 -17.11459 -17.01328 -16.61311 -16.48892 -15.99433 -15.53378 -15.38222 -15.23390 -15.22252 -14.94856 -14.80267 -14.64214 -14.62372 -14.34413 -14.26129 -14.20632 -14.02782 -13.94667 -13.60513 -13.55182 -13.45755 -13.34413 -13.28078 -13.05089 -12.71367 -12.50131 -12.11702 -11.98308 -11.66757 -11.55748 -11.50372 -11.06468 -10.99426 -10.90372 -10.79575 -10.73648 -10.72483 -9.92066 -9.48082 -5.24607 -4.80115 -3.07253 -0.84924 -0.65186 -0.43774 0.10555 1.19479 1.42341 1.93169 1.97528 2.13517 2.71126 2.81791 2.84883 3.13412 3.24907 3.29434 3.49854 3.65067 3.74698 3.76896 3.85365 4.06772 4.17020 4.44146 4.59213 4.67785 4.74316 4.78270 4.86092 4.87766 5.19133 5.24439 5.39303 5.44066 5.60884 5.86593 6.02412 6.43929 6.68569 8.78841 Molecular weight = 359.07amu Principal moments of inertia in cm(-1) A = 0.020073 B = 0.002040 C = 0.001911 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1394.552075 B =13721.802491 C =14646.667395 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.508 6.508 2 C 0.601 3.399 3 N -0.646 5.646 4 C 0.207 3.793 5 C -0.098 4.098 6 C -0.008 4.008 7 C -0.117 4.117 8 C 0.371 3.629 9 F -0.078 7.078 10 F -0.198 7.198 11 F -0.268 7.268 12 F -0.204 7.204 13 F -0.122 7.122 14 C -0.155 4.155 15 C 0.050 3.950 16 C -0.084 4.084 17 C -0.064 4.064 18 C -0.004 4.004 19 C 0.080 3.920 20 N -0.378 5.378 21 N -0.206 5.206 22 N -0.206 5.206 23 N -0.377 5.377 24 C 0.121 3.879 25 N -0.446 5.446 26 H 0.438 0.562 27 H 0.190 0.810 28 H 0.235 0.765 29 H 0.194 0.806 30 H 0.180 0.820 31 H 0.180 0.820 32 H 0.151 0.849 33 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.967 22.107 3.867 28.749 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 -0.382 6.382 2 C 0.389 3.611 3 N -0.291 5.291 4 C 0.111 3.889 5 C -0.117 4.117 6 C -0.025 4.025 7 C -0.135 4.135 8 C 0.365 3.635 9 F -0.078 7.078 10 F -0.197 7.197 11 F -0.266 7.266 12 F -0.203 7.203 13 F -0.121 7.121 14 C -0.175 4.175 15 C -0.089 4.089 16 C -0.104 4.104 17 C -0.092 4.092 18 C -0.010 4.010 19 C -0.198 4.198 20 N -0.243 5.243 21 N -0.198 5.198 22 N -0.198 5.198 23 N -0.242 5.242 24 C -0.041 4.041 25 N -0.157 5.157 26 H 0.279 0.721 27 H 0.207 0.793 28 H 0.251 0.749 29 H 0.211 0.789 30 H 0.197 0.803 31 H 0.198 0.802 32 H 0.169 0.831 33 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges -17.754 21.793 3.875 28.375 hybrid contribution 1.252 0.421 -1.026 1.673 sum -16.502 22.214 2.849 27.819 Atomic orbital electron populations 1.90791 1.12626 1.86722 1.48088 1.17641 0.86290 0.82363 0.74843 1.43314 1.12964 1.02207 1.70631 1.17259 0.93669 0.83823 0.94178 1.22310 0.92306 1.00337 0.96744 1.21923 1.01071 0.85987 0.93539 1.22350 0.91202 1.04763 0.95178 1.26881 0.86293 0.57373 0.92935 1.99964 1.86973 1.88344 1.32495 1.99933 1.51827 1.77752 1.90153 1.99926 1.88036 1.98908 1.39738 1.99912 1.85954 1.94319 1.40110 1.99949 1.30086 1.95389 1.86714 1.21329 1.06257 0.87681 1.02244 1.20911 0.90236 0.93473 1.04299 1.22141 1.03124 0.89709 0.95467 1.21792 0.91803 1.00333 0.95228 1.18882 0.93579 0.90142 0.98351 1.24441 0.90145 0.93734 1.11511 1.75010 1.27155 0.99989 1.22174 1.77893 0.93438 1.27308 1.21123 1.77900 1.23524 0.97221 1.21112 1.75020 1.13483 1.13599 1.22104 1.22732 1.00797 0.85367 0.95221 1.67482 1.06897 1.30628 1.10718 0.72087 0.79314 0.74867 0.78934 0.80290 0.80245 0.83143 0.81332 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 331. 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 -0.51 -8.33 13.76 -3.85 -0.05 -8.38 16 2 C 0.60 9.55 7.65 86.85 0.66 10.22 16 3 N -0.65 -7.45 5.32 -305.91 -1.63 -9.07 16 4 C 0.21 1.84 6.29 38.18 0.24 2.08 16 5 C -0.10 -0.38 8.69 22.40 0.19 -0.18 16 6 C -0.01 0.01 10.04 22.25 0.22 0.23 16 7 C -0.12 -0.68 8.62 22.29 0.19 -0.49 16 8 C 0.37 5.42 4.82 22.25 0.11 5.53 16 9 F -0.08 -2.69 16.66 44.97 0.75 -1.94 16 10 F -0.20 -5.33 15.31 44.97 0.69 -4.64 16 11 F -0.27 -8.28 15.29 44.97 0.69 -7.59 16 12 F -0.20 -5.73 15.30 44.97 0.69 -5.04 16 13 F -0.12 -3.48 15.32 44.97 0.69 -2.79 16 14 C -0.16 -1.85 8.54 22.40 0.19 -1.65 16 15 C 0.05 1.05 6.75 41.88 0.28 1.34 16 16 C -0.08 -1.83 9.61 22.58 0.22 -1.62 16 17 C -0.06 -1.88 9.83 22.68 0.22 -1.66 16 18 C 0.00 -0.14 5.90 -19.93 -0.12 -0.26 16 19 C 0.08 4.00 7.96 136.94 1.09 5.09 16 20 N -0.38 -20.63 12.25 -51.99 -0.64 -21.27 16 21 N -0.21 -12.15 13.44 37.02 0.50 -11.65 16 22 N -0.21 -12.16 13.44 37.02 0.50 -11.66 16 23 N -0.38 -20.59 12.20 -51.99 -0.63 -21.23 16 24 C 0.12 3.80 10.87 85.15 0.93 4.72 16 25 N -0.45 -10.97 9.52 -184.01 -1.75 -12.72 16 26 H 0.44 4.60 8.15 -92.71 -0.76 3.84 16 27 H 0.19 0.64 6.24 -2.91 -0.02 0.62 16 28 H 0.24 -2.46 8.06 -2.91 -0.02 -2.49 16 29 H 0.19 0.76 7.39 -2.91 -0.02 0.74 16 30 H 0.18 2.32 7.39 -2.91 -0.02 2.30 16 31 H 0.18 2.86 7.63 -2.91 -0.02 2.84 16 32 H 0.15 4.45 7.96 -2.91 -0.02 4.43 16 33 H 0.17 5.39 7.89 -2.91 -0.02 5.37 16 Total: -1.00 -80.29 324.10 3.32 -76.97 By element: Atomic # 1 Polarization: 18.56 SS G_CDS: -0.91 Total: 17.65 kcal Atomic # 6 Polarization: 18.92 SS G_CDS: 4.43 Total: 23.35 kcal Atomic # 7 Polarization: -83.94 SS G_CDS: -3.65 Total: -87.59 kcal Atomic # 8 Polarization: -8.33 SS G_CDS: -0.05 Total: -8.38 kcal Atomic # 9 Polarization: -25.50 SS G_CDS: 3.50 Total: -22.00 kcal Total: -80.29 3.32 -76.97 kcal The number of atoms in the molecule is 33 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. REAL300020017531.mol2 34 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 510.130 kcal (2) G-P(sol) polarization free energy of solvation -80.293 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 429.837 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.321 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -76.972 kcal (6) G-S(sol) free energy of system = (1) + (5) 433.158 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.95 seconds