Wall clock time and date at job start Fri Jan 17 2020 00:07:42 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= 0 * 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 1.21924 * 1 3 3 O 1.21925 * 119.99782 * 2 1 4 4 C 1.50698 * 120.00018 * 179.97438 * 2 1 3 5 5 N 1.46902 * 109.46956 * 29.99939 * 4 2 1 6 6 H 1.00901 * 109.47186 * 304.99962 * 5 4 2 7 7 H 1.00902 * 109.46701 * 184.99951 * 5 4 2 8 8 C 1.46901 * 109.46784 * 65.00414 * 5 4 2 9 9 C 1.50701 * 109.46921 * 179.97438 * 8 5 4 10 10 C 1.38363 * 119.87913 * 269.72394 * 9 8 5 11 11 C 1.37980 * 120.12267 * 179.76817 * 10 9 8 12 12 C 1.39386 * 119.87480 * 0.52534 * 11 10 9 13 Xx 1.56997 * 120.12181 * 179.70578 * 12 11 10 14 13 O 1.42002 * 119.99973 * 180.02562 * 13 12 11 15 14 O 1.41998 * 119.99850 * 0.02562 * 13 12 11 16 15 C 1.39394 * 119.75757 * 359.72940 * 12 11 10 17 16 C 1.37974 * 119.87732 * 359.97438 * 16 12 11 18 17 C 1.50708 * 109.46939 * 270.00337 * 4 2 1 19 18 C 1.38231 * 120.00061 * 79.72721 * 18 4 2 20 19 C 1.38231 * 120.00017 * 179.74141 * 19 18 4 21 20 C 1.38240 * 120.00116 * 0.55337 * 20 19 18 22 21 C 1.50698 * 120.00368 * 179.72335 * 21 20 19 23 22 F 1.39903 * 109.46755 * 269.97426 * 22 21 20 24 23 F 1.39899 * 109.47096 * 29.97531 * 22 21 20 25 24 F 1.39901 * 109.46922 * 149.97538 * 22 21 20 26 25 C 1.38242 * 119.99485 * 359.70105 * 21 20 19 27 26 C 1.38232 * 119.99735 * 260.00060 * 18 4 2 28 27 H 1.09000 * 109.47344 * 150.00609 * 4 2 1 29 28 H 1.09002 * 109.47401 * 59.99682 * 8 5 4 30 29 H 1.09001 * 109.46874 * 299.99694 * 8 5 4 31 30 H 1.08002 * 119.93846 * 0.02562 * 10 9 8 32 31 H 1.07998 * 120.06028 * 180.23421 * 11 10 9 33 32 H 0.96705 * 113.99552 * 179.97438 * 14 13 12 34 33 H 0.96705 * 113.99871 * 179.97438 * 15 13 12 35 34 H 1.08005 * 120.06034 * 180.02562 * 16 12 11 36 35 H 1.07995 * 119.93903 * 180.02562 * 17 16 12 37 36 H 1.08007 * 120.00004 * 0.02562 * 19 18 4 38 37 H 1.08000 * 120.00250 * 180.26766 * 20 19 18 39 38 H 1.08004 * 119.99597 * 180.02562 * 26 21 20 40 39 H 1.08000 * 120.00560 * 359.97438 * 27 18 4 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 1.9727 -1.3051 0.0006 5 7 1.1788 -2.3292 -0.6915 6 1 0.2660 -2.3914 -0.2660 7 1 1.6448 -3.2212 -0.6198 8 6 1.0355 -1.9638 -2.1071 9 6 0.2216 -3.0147 -2.8172 10 6 0.8540 -4.0962 -3.4044 11 6 0.1133 -5.0637 -4.0517 12 6 -1.2737 -4.9445 -4.1229 13 8 -3.5343 -5.9140 -4.9353 14 8 -1.4756 -7.1522 -5.4628 15 6 -1.9051 -3.8501 -3.5341 16 6 -1.1550 -2.8916 -2.8840 17 6 2.2238 -1.7395 1.4217 18 6 1.2182 -2.3534 2.1447 19 6 1.4502 -2.7566 3.4464 20 6 2.6842 -2.5358 4.0289 21 6 2.9352 -2.9698 5.4501 22 9 2.5990 -1.9285 6.3219 23 9 2.1520 -4.0921 5.7401 24 9 4.2876 -3.2915 5.6074 25 6 3.6882 -1.9171 3.3076 26 6 3.4580 -1.5190 2.0040 27 1 2.9252 -1.1750 -0.5132 28 1 2.0217 -1.8965 -2.5666 29 1 0.5322 -1.0001 -2.1844 30 1 1.9291 -4.1853 -3.3524 31 1 0.6076 -5.9094 -4.5064 32 1 -3.9690 -6.6349 -5.4113 33 1 -2.0797 -7.7717 -5.8947 34 1 -2.9795 -3.7530 -3.5859 35 1 -1.6432 -2.0436 -2.4272 36 1 0.2527 -2.5220 1.6910 37 1 0.6659 -3.2401 4.0098 38 1 4.6525 -1.7449 3.7625 39 1 4.2424 -1.0358 1.4405 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=0 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 REAL300018426314.mol2 40 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 00:07:42 Heat of formation + Delta-G solvation = -27.522275 kcal Electronic energy + Delta-G solvation = -30933.294296 eV Core-core repulsion = 25744.280801 eV Total energy + Delta-G solvation = -5189.013495 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.114 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -51.25873 -48.78605 -48.70410 -43.20073 -41.41998 -40.18642 -38.68612 -34.88801 -34.77295 -33.44044 -33.28663 -33.04438 -32.64710 -32.59960 -29.55594 -27.70656 -26.35404 -24.98151 -24.47940 -23.56878 -22.94846 -21.55005 -20.03734 -19.97294 -19.57226 -19.51972 -19.38465 -18.17308 -17.55765 -17.44982 -16.97241 -16.89358 -16.59936 -16.18473 -15.83631 -15.74589 -15.73867 -15.59497 -15.49319 -15.21018 -15.19707 -15.10534 -15.08158 -15.03172 -14.86344 -14.79354 -14.70606 -14.37967 -14.26242 -14.23311 -13.64760 -13.29356 -12.80326 -12.69774 -11.50625 -11.35385 -11.30851 -11.29021 -10.94169 -10.55015 -10.12151 -10.11438 -9.94818 -9.62329 -6.44485 -3.31462 -1.40697 -0.99441 -0.72601 -0.21900 0.27334 1.30447 1.46462 1.75678 1.84805 2.13272 2.28306 2.42174 2.48163 2.58806 2.63387 2.76441 2.80136 2.83546 2.87363 3.10208 3.26731 3.29493 3.36452 3.46943 3.57139 3.58997 3.64616 3.72634 3.78843 3.81660 3.84360 3.97398 4.04988 4.13546 4.29026 4.38522 4.41933 4.58964 4.73294 4.78096 5.20207 6.31150 6.49865 8.03262 8.27117 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.659 6.659 2 C 0.497 3.503 3 O -0.624 6.624 4 C -0.011 4.011 5 N -0.486 5.486 6 H 0.429 0.571 7 H 0.413 0.587 8 C 0.048 3.952 9 C -0.145 4.145 10 C -0.054 4.054 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.645 6.645 14 O -0.652 6.652 15 C -0.106 4.106 16 C -0.044 4.044 17 C -0.075 4.075 18 C -0.118 4.118 19 C -0.060 4.060 20 C -0.171 4.171 21 C 0.508 3.492 22 F -0.171 7.171 23 F -0.175 7.175 24 F -0.174 7.174 25 C -0.061 4.061 26 C -0.088 4.088 27 H 0.146 0.854 28 H 0.142 0.858 29 H 0.156 0.844 30 H 0.171 0.829 31 H 0.179 0.821 32 H 0.342 0.658 33 H 0.342 0.658 34 H 0.180 0.820 35 H 0.178 0.822 36 H 0.135 0.865 37 H 0.145 0.855 38 H 0.146 0.854 39 H 0.146 0.854 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.807 -7.355 -3.216 9.357 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 -0.573 6.573 2 C 0.325 3.675 3 O -0.532 6.532 4 C -0.117 4.117 5 N 0.022 4.978 6 H 0.264 0.736 7 H 0.244 0.756 8 C -0.074 4.074 9 C -0.146 4.146 10 C -0.072 4.072 11 C -0.127 4.127 12 C 0.315 3.685 13 O -0.474 6.474 14 O -0.482 6.482 15 C -0.124 4.124 16 C -0.063 4.063 17 C -0.076 4.076 18 C -0.137 4.137 19 C -0.078 4.078 20 C -0.172 4.172 21 C 0.453 3.547 22 F -0.153 7.153 23 F -0.156 7.156 24 F -0.156 7.156 25 C -0.079 4.079 26 C -0.107 4.107 27 H 0.164 0.836 28 H 0.160 0.840 29 H 0.174 0.826 30 H 0.188 0.812 31 H 0.196 0.804 32 H 0.179 0.821 33 H 0.178 0.822 34 H 0.197 0.803 35 H 0.196 0.804 36 H 0.152 0.848 37 H 0.163 0.837 38 H 0.164 0.836 39 H 0.164 0.836 Dipole moment (debyes) X Y Z Total from point charges 5.522 -5.635 -2.619 8.313 hybrid contribution -1.144 -2.243 -0.595 2.587 sum 4.378 -7.878 -3.214 9.569 Atomic orbital electron populations 1.90874 1.15708 1.88174 1.62577 1.17867 0.86567 0.84314 0.78764 1.90942 1.73154 1.29960 1.59149 1.24500 1.00944 0.94586 0.91622 1.44181 1.20664 1.17509 1.15469 0.73563 0.75596 1.22452 1.05993 1.01407 0.77591 1.20036 0.94451 0.96769 1.03323 1.21200 1.00771 0.90274 0.94977 1.21655 0.89326 1.01949 0.99743 1.28987 0.79325 0.71963 0.88191 1.93452 1.29325 1.44979 1.79659 1.93444 1.28827 1.45925 1.79967 1.21752 1.05552 0.89306 0.95772 1.21423 0.91915 0.97212 0.95711 1.19522 0.95023 0.98932 0.94107 1.20873 0.98215 0.99744 0.94822 1.20935 0.95454 0.96570 0.94842 1.20151 0.97623 1.06359 0.93084 1.18244 0.74272 0.75208 0.86942 1.93273 1.92102 1.57974 1.71921 1.93213 1.74677 1.53201 1.94546 1.93217 1.33202 1.92807 1.96343 1.21056 0.98915 0.94099 0.93853 1.21001 0.96393 0.98189 0.95083 0.83650 0.83962 0.82639 0.81214 0.80430 0.82146 0.82235 0.80274 0.80434 0.84761 0.83750 0.83630 0.83598 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -0.66 -4.20 16.46 -20.23 -0.33 -4.53 16 2 C 0.50 1.99 6.08 36.00 0.22 2.21 16 3 O -0.62 -6.69 18.00 -20.23 -0.36 -7.05 16 4 C -0.01 0.06 2.52 -70.01 -0.18 -0.11 16 5 N -0.49 6.05 1.28 -110.45 -0.14 5.91 16 6 H 0.43 -5.25 6.48 -39.29 -0.25 -5.51 16 7 H 0.41 -7.06 8.59 -39.29 -0.34 -7.40 16 8 C 0.05 -0.59 5.21 -4.97 -0.03 -0.61 16 9 C -0.15 1.72 5.36 -104.53 -0.56 1.16 16 10 C -0.05 0.64 9.68 -39.63 -0.38 0.25 16 11 C -0.11 0.81 9.75 -39.25 -0.38 0.42 16 12 C 0.33 -1.22 9.80 -38.72 -0.38 -1.60 16 13 O -0.64 -3.11 17.25 -57.73 -1.00 -4.11 16 14 O -0.65 -2.99 17.25 -57.73 -1.00 -3.98 16 15 C -0.11 0.67 9.75 -39.25 -0.38 0.29 16 16 C -0.04 0.43 9.68 -39.63 -0.38 0.05 16 17 C -0.08 0.33 4.83 -104.62 -0.51 -0.17 16 18 C -0.12 0.56 9.30 -39.59 -0.37 0.19 16 19 C -0.06 0.19 9.40 -39.58 -0.37 -0.19 16 20 C -0.17 0.29 5.45 -104.62 -0.57 -0.28 16 21 C 0.51 -0.09 3.36 36.00 0.12 0.03 16 22 F -0.17 -0.28 17.30 2.25 0.04 -0.24 16 23 F -0.18 -0.02 16.46 2.25 0.04 0.02 16 24 F -0.17 -0.04 16.46 2.25 0.04 0.00 16 25 C -0.06 0.16 9.40 -39.58 -0.37 -0.21 16 26 C -0.09 0.32 9.67 -39.58 -0.38 -0.07 16 27 H 0.15 -1.19 7.95 -51.93 -0.41 -1.60 16 28 H 0.14 -2.12 8.05 -51.93 -0.42 -2.54 16 29 H 0.16 -1.38 6.67 -51.93 -0.35 -1.73 16 30 H 0.17 -2.60 8.06 -52.49 -0.42 -3.02 16 31 H 0.18 -1.20 7.77 -52.49 -0.41 -1.60 16 32 H 0.34 0.86 8.90 45.56 0.41 1.26 16 33 H 0.34 0.81 8.90 45.56 0.41 1.22 16 34 H 0.18 -0.96 7.77 -52.48 -0.41 -1.37 16 35 H 0.18 -1.89 8.06 -52.49 -0.42 -2.31 16 36 H 0.13 -1.00 6.75 -52.48 -0.35 -1.35 16 37 H 0.14 -0.61 7.60 -52.49 -0.40 -1.01 16 38 H 0.15 -0.53 7.60 -52.48 -0.40 -0.93 16 39 H 0.15 -0.73 8.04 -52.49 -0.42 -1.15 16 LS Contribution 356.93 15.07 5.38 5.38 Total: 0.00 -29.87 356.93 -6.44 -36.31 By element: Atomic # 1 Polarization: -24.86 SS G_CDS: -4.19 Total: -29.05 kcal Atomic # 6 Polarization: 6.26 SS G_CDS: -4.91 Total: 1.35 kcal Atomic # 7 Polarization: 6.05 SS G_CDS: -0.14 Total: 5.91 kcal Atomic # 8 Polarization: -16.99 SS G_CDS: -2.69 Total: -19.68 kcal Atomic # 9 Polarization: -0.33 SS G_CDS: 0.11 Total: -0.22 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -29.87 -6.44 -36.31 kcal The number of atoms in the molecule is 39 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. REAL300018426314.mol2 40 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 8.788 kcal (2) G-P(sol) polarization free energy of solvation -29.872 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -21.084 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.438 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.310 kcal (6) G-S(sol) free energy of system = (1) + (5) -27.522 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds