Wall clock time and date at job start Fri Jan 17 2020 01:43:34 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09002 * 109.46597 * 240.00151 * 4 2 1 6 6 C 1.53037 * 109.46854 * 120.01939 * 4 2 1 7 7 C 1.50814 * 109.18130 * 286.68299 * 6 4 2 8 8 O 1.21229 * 120.01553 * 145.79117 * 7 6 4 9 9 N 1.34561 * 119.96557 * 325.76169 * 7 6 4 10 10 C 1.46491 * 119.50488 * 184.43900 * 9 7 6 11 11 C 1.50700 * 109.47339 * 90.00262 * 10 9 7 12 12 C 1.38209 * 119.99860 * 270.26874 * 11 10 9 13 13 C 1.38256 * 120.00117 * 179.97438 * 12 11 10 14 14 C 1.38218 * 119.99699 * 359.97438 * 13 12 11 15 15 C 1.38250 * 120.00249 * 359.97438 * 14 13 12 16 Xx 1.81003 * 120.00142 * 179.97438 * 15 14 13 17 16 F 9.17758 * 103.57995 * 202.24310 * 4 1 2 18 17 F 1.61000 * 89.99731 * 314.99925 * 16 15 14 19 18 F 1.61003 * 89.99957 * 135.00067 * 16 15 14 20 19 F 1.60992 * 90.00017 * 44.99983 * 16 15 14 21 20 F 1.61005 * 89.99813 * 224.99906 * 16 15 14 22 21 C 1.38217 * 119.99906 * 359.81355 * 15 14 13 23 22 C 1.34343 * 120.98616 * 4.41674 * 9 7 6 24 23 O 1.21531 * 119.20866 * 192.03761 * 23 9 7 25 24 N 1.34274 * 121.57046 * 12.06403 * 23 9 7 26 25 H 1.08996 * 109.52041 * 46.59045 * 6 4 2 27 26 H 1.08998 * 109.52037 * 166.77358 * 6 4 2 28 27 H 1.09008 * 109.47273 * 210.00391 * 10 9 7 29 28 H 1.09005 * 109.47323 * 330.00174 * 10 9 7 30 29 H 1.08005 * 120.00113 * 359.97438 * 12 11 10 31 30 H 1.08003 * 120.00382 * 179.97438 * 13 12 11 32 31 H 1.08000 * 119.99912 * 179.97438 * 14 13 12 33 32 H 1.08003 * 120.00236 * 179.97438 * 22 15 14 34 33 H 0.97004 * 119.53544 * 185.71447 * 25 23 9 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 2.5994 -1.3584 0.8964 6 6 2.8530 -1.3916 -1.2428 7 6 1.9811 -1.6462 -2.4467 8 8 2.2759 -1.1679 -3.5210 9 7 0.8763 -2.4050 -2.3281 10 6 0.0904 -2.7268 -3.5217 11 6 0.6026 -4.0067 -4.1305 12 6 1.6072 -3.9672 -5.0788 13 6 2.0776 -5.1414 -5.6369 14 6 1.5434 -6.3548 -5.2461 15 6 0.5391 -6.3944 -4.2968 16 9 -0.7854 -9.3964 -3.3328 17 9 -0.2420 -8.4432 -5.3263 18 9 -0.0797 -7.5233 -2.2447 19 9 1.3215 -8.6021 -3.6789 20 9 -1.6434 -7.3644 -3.8921 21 6 0.0720 -5.2208 -3.7356 22 6 0.4834 -2.8723 -1.1313 23 8 -0.3798 -3.7264 -1.0824 24 7 1.0213 -2.4177 0.0119 25 1 3.3911 -0.4529 -1.3749 26 1 3.5658 -2.2084 -1.1301 27 1 -0.9568 -2.8496 -3.2451 28 1 0.1822 -1.9176 -4.2463 29 1 2.0250 -3.0191 -5.3839 30 1 2.8624 -5.1106 -6.3783 31 1 1.9105 -7.2720 -5.6824 32 1 -0.7128 -5.2516 -2.9942 33 1 0.7768 -2.8331 0.8537 RHF calculation, no. of doubly occupied orbitals= 64 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019382948.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:43:34 Heat of formation + Delta-G solvation = 224.717545 kcal Electronic energy + Delta-G solvation = -33225.365418 eV Core-core repulsion = 27454.945900 eV Total energy + Delta-G solvation = -5770.419518 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 341.074 amu Computer time = 12.67 seconds Orbital eigenvalues (eV) -43.82792 -43.62394 -42.47089 -42.35926 -41.75220 -41.66910 -40.17306 -38.53553 -37.70853 -35.18222 -35.02594 -32.68289 -32.36818 -31.67881 -30.24814 -27.47445 -24.57682 -23.56069 -23.10647 -22.01643 -19.64662 -18.23503 -17.86866 -17.56178 -16.75342 -16.45834 -16.24913 -15.69934 -15.23794 -14.78617 -14.52045 -14.46451 -14.29755 -14.24027 -13.98524 -13.95856 -13.80917 -13.64062 -13.49736 -13.31289 -13.09097 -12.73520 -12.63522 -12.52386 -12.41448 -12.35245 -12.23771 -12.16515 -11.99813 -11.81619 -11.63313 -11.62350 -11.41405 -10.48938 -10.31890 -10.07230 -10.03534 -9.82169 -9.75692 -9.64246 -9.36901 -8.00730 -7.88344 -7.28431 -4.27667 -3.29083 -2.25016 0.05473 0.19480 2.02000 2.34493 2.80197 3.28284 3.58172 3.66065 3.81245 4.09896 4.17637 4.28886 4.57896 4.66815 4.72046 4.94524 5.00504 5.27040 5.28306 5.35623 5.37632 5.50615 5.58050 5.63097 5.68477 5.84397 5.96970 6.18163 6.56559 7.24321 7.59370 7.74544 8.51970 10.13557 10.48575 Molecular weight = 341.07amu Principal moments of inertia in cm(-1) A = 0.018758 B = 0.003933 C = 0.003568 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1492.328726 B = 7118.311978 C = 7844.972859 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.480 3.520 3 O -0.683 6.683 4 C 0.055 3.945 5 H 0.107 0.893 6 C -0.136 4.136 7 C 0.535 3.465 8 O -0.509 6.509 9 N -0.565 5.565 10 C 0.154 3.846 11 C -0.055 4.055 12 C -0.077 4.077 13 C -0.078 4.078 14 C -0.099 4.099 15 C 0.313 3.687 16 F -0.129 7.129 17 F -0.316 7.316 18 F -0.050 7.050 19 F -0.053 7.053 20 F -0.195 7.195 21 C -0.079 4.079 22 C 0.720 3.280 23 O -0.577 6.577 24 N -0.690 5.690 25 H 0.131 0.869 26 H 0.102 0.898 27 H 0.116 0.884 28 H 0.124 0.876 29 H 0.169 0.831 30 H 0.175 0.825 31 H 0.175 0.825 32 H 0.187 0.813 33 H 0.418 0.582 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.584 -10.335 -10.091 16.314 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 -0.586 6.586 2 C 0.312 3.688 3 O -0.598 6.598 4 C -0.053 4.053 5 H 0.125 0.875 6 C -0.176 4.176 7 C 0.325 3.675 8 O -0.382 6.382 9 N -0.310 5.310 10 C 0.032 3.968 11 C -0.057 4.057 12 C -0.095 4.095 13 C -0.096 4.096 14 C -0.117 4.117 15 C 0.305 3.695 16 F -0.129 7.129 17 F -0.312 7.312 18 F -0.048 7.048 19 F -0.052 7.052 20 F -0.193 7.193 21 C -0.097 4.097 22 C 0.422 3.578 23 O -0.454 6.454 24 N -0.344 5.344 25 H 0.149 0.851 26 H 0.120 0.880 27 H 0.135 0.865 28 H 0.142 0.858 29 H 0.187 0.813 30 H 0.192 0.808 31 H 0.193 0.807 32 H 0.204 0.796 33 H 0.256 0.744 Dipole moment (debyes) X Y Z Total from point charges 7.129 -10.025 -10.764 16.346 hybrid contribution -0.416 -1.579 0.841 1.837 sum 6.714 -11.604 -9.923 16.679 Atomic orbital electron populations 1.90713 1.17197 1.89680 1.60978 1.18454 0.86857 0.85837 0.77659 1.90717 1.73855 1.32879 1.62303 1.22872 0.91928 0.92422 0.98078 0.87495 1.22052 0.97755 1.06372 0.91439 1.21116 0.80236 0.74974 0.91147 1.90636 1.71080 1.47115 1.29394 1.45968 1.26841 1.50060 1.08157 1.20525 0.96995 0.92343 0.86928 1.20395 0.96861 0.91649 0.96750 1.21948 0.93415 1.00840 0.93343 1.21444 1.00295 0.87365 1.00454 1.21893 0.94084 1.01307 0.94382 1.27154 0.90349 0.52356 0.99667 1.99972 1.98866 1.46367 1.67712 1.99934 1.96286 1.37030 1.97946 1.99942 1.60229 1.86671 1.57958 1.99933 1.43560 1.88614 1.73052 1.99915 1.63626 1.57779 1.97960 1.21851 1.02063 0.84700 1.01042 1.15483 0.81049 0.80887 0.80390 1.90892 1.33485 1.35064 1.86003 1.44740 1.46848 1.35546 1.07285 0.85118 0.87985 0.86536 0.85836 0.81331 0.80812 0.80729 0.79606 0.74357 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 290. 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 -0.67 -21.16 17.20 -20.23 -0.35 -21.51 16 2 C 0.48 13.36 7.10 36.00 0.26 13.62 16 3 O -0.68 -21.30 17.63 -20.23 -0.36 -21.65 16 4 C 0.05 1.06 3.72 -69.11 -0.26 0.80 16 5 H 0.11 1.76 8.14 -51.93 -0.42 1.34 16 6 C -0.14 -2.20 5.70 -27.81 -0.16 -2.36 16 7 C 0.53 9.08 7.16 -11.03 -0.08 9.00 16 8 O -0.51 -8.75 16.26 5.60 0.09 -8.66 16 9 N -0.57 -9.25 2.53 -122.30 -0.31 -9.56 16 10 C 0.15 1.96 5.13 -5.20 -0.03 1.93 16 11 C -0.05 -0.56 5.46 -104.63 -0.57 -1.13 16 12 C -0.08 -0.56 9.70 -39.59 -0.38 -0.94 16 13 C -0.08 -0.41 10.05 -39.58 -0.40 -0.81 16 14 C -0.10 -0.79 8.62 -39.58 -0.34 -1.13 16 15 C 0.31 3.73 4.82 -39.58 -0.19 3.54 16 16 F -0.13 -2.59 16.66 2.25 0.04 -2.56 16 17 F -0.32 -5.85 15.31 2.25 0.03 -5.81 16 18 F -0.05 -0.84 15.31 2.25 0.03 -0.81 16 19 F -0.05 -0.80 15.32 2.25 0.03 -0.76 16 20 F -0.20 -3.70 15.31 2.25 0.03 -3.66 16 21 C -0.08 -0.92 7.86 -39.58 -0.31 -1.23 16 22 C 0.72 13.23 8.00 -87.76 -0.70 12.53 16 23 O -0.58 -11.13 15.39 5.34 0.08 -11.04 16 24 N -0.69 -12.50 4.73 -60.12 -0.28 -12.78 16 25 H 0.13 2.25 7.78 -51.93 -0.40 1.85 16 26 H 0.10 1.21 8.14 -51.93 -0.42 0.78 16 27 H 0.12 1.49 7.49 -51.92 -0.39 1.10 16 28 H 0.12 1.40 7.27 -51.93 -0.38 1.02 16 29 H 0.17 1.08 7.71 -52.48 -0.40 0.68 16 30 H 0.17 0.27 8.06 -52.48 -0.42 -0.15 16 31 H 0.18 1.21 7.40 -52.49 -0.39 0.82 16 32 H 0.19 2.55 6.46 -52.48 -0.34 2.21 16 33 H 0.42 6.75 8.90 -40.82 -0.36 6.38 16 LS Contribution 312.33 15.07 4.71 4.71 Total: -1.00 -40.91 312.33 -3.34 -44.25 By element: Atomic # 1 Polarization: 19.97 SS G_CDS: -3.94 Total: 16.03 kcal Atomic # 6 Polarization: 36.97 SS G_CDS: -3.16 Total: 33.81 kcal Atomic # 7 Polarization: -21.74 SS G_CDS: -0.59 Total: -22.34 kcal Atomic # 8 Polarization: -62.33 SS G_CDS: -0.53 Total: -62.86 kcal Atomic # 9 Polarization: -13.78 SS G_CDS: 0.18 Total: -13.60 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -40.91 -3.34 -44.25 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. REAL300019382948.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 268.970 kcal (2) G-P(sol) polarization free energy of solvation -40.911 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.058 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.341 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.252 kcal (6) G-S(sol) free energy of system = (1) + (5) 224.718 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.67 seconds