Wall clock time and date at job start Wed Jan 15 2020 11:27:15 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52996 * 109.46894 * 184.99623 * 3 2 1 5 5 C 1.53002 * 109.46987 * 175.00178 * 4 3 2 6 6 N 1.46500 * 109.47623 * 294.99869 * 4 3 2 7 7 C 1.34779 * 119.99920 * 154.99971 * 6 4 3 8 8 O 1.21588 * 120.00104 * 0.02562 * 7 6 4 9 9 C 1.47517 * 119.99615 * 180.02562 * 7 6 4 10 10 N 1.31172 * 122.58170 * 0.28949 * 9 7 6 11 11 S 1.56193 * 108.93579 * 179.97438 * 10 9 7 12 12 N 1.69340 * 97.40090 * 359.97438 * 11 10 9 13 13 C 1.30929 * 106.29595 * 359.74924 * 12 11 10 14 14 O 1.35795 * 123.73484 * 179.97438 * 13 12 11 15 15 N 1.46500 * 109.46998 * 120.00051 * 2 1 3 16 16 C 1.34770 * 119.99955 * 84.99585 * 15 2 1 17 17 O 1.21279 * 120.00155 * 0.02562 * 16 15 2 18 18 C 1.50699 * 119.99961 * 180.02562 * 16 15 2 19 Xx 1.81006 * 109.47324 * 180.02562 * 18 16 15 20 19 F 6.49543 * 100.95312 * 163.31647 * 2 1 3 21 20 F 1.61005 * 89.99680 * 44.99923 * 19 18 16 22 21 F 1.60996 * 90.00196 * 225.00056 * 19 18 16 23 22 F 1.60995 * 90.00006 * 134.99790 * 19 18 16 24 23 F 1.60999 * 89.99869 * 315.00095 * 19 18 16 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 1.08994 * 109.47510 * 305.00071 * 3 2 1 30 29 H 1.09001 * 109.47096 * 64.99934 * 3 2 1 31 30 H 1.08997 * 109.47102 * 55.00376 * 4 3 2 32 31 H 1.09001 * 109.47658 * 180.02562 * 5 4 3 33 32 H 1.09004 * 109.47329 * 299.99691 * 5 4 3 34 33 H 1.09001 * 109.47697 * 59.99878 * 5 4 3 35 34 H 0.96998 * 119.99719 * 335.00790 * 6 4 3 36 35 H 0.96997 * 120.00110 * 265.00363 * 15 2 1 37 36 H 1.09002 * 109.47098 * 300.00283 * 18 16 15 38 37 H 1.08999 * 109.47446 * 60.00244 * 18 16 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 3.5649 1.4442 -0.1256 5 6 4.0646 2.8849 -0.2510 6 7 4.1537 0.8250 1.0643 7 6 5.3748 0.2588 0.9950 8 8 5.9879 0.2622 -0.0550 9 6 5.9675 -0.3652 2.1932 10 7 5.3490 -0.4026 3.3493 11 16 6.2593 -1.1324 4.3878 12 7 7.5590 -1.4536 3.3508 13 6 7.2254 -0.9669 2.1820 14 8 8.0206 -1.0320 1.0832 15 7 2.0184 -0.6906 1.1962 16 6 2.1470 -2.0322 1.1944 17 8 1.8589 -2.6677 0.2024 18 6 2.6487 -2.7426 2.4250 19 9 2.7642 -6.1087 1.8308 20 9 3.3915 -4.2474 0.6780 21 9 2.0292 -4.8007 3.5427 22 9 4.1681 -4.5937 2.7901 23 9 1.2526 -4.4544 1.4306 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.6055 1.9815 -0.8417 29 1 1.7517 1.9298 0.9314 30 1 3.8571 0.8800 -1.0112 31 1 5.1509 2.8862 -0.3410 32 1 3.6266 3.3457 -1.1364 33 1 3.7723 3.4493 0.6345 34 1 3.6647 0.8225 1.9020 35 1 2.2490 -0.1824 1.9895 36 1 3.6479 -2.3826 2.6705 37 1 1.9758 -2.5438 3.2592 RHF calculation, no. of doubly occupied orbitals= 67 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300031267673.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:27:15 Heat of formation + Delta-G solvation = 274.872410 kcal Electronic energy + Delta-G solvation = -36090.999680 eV Core-core repulsion = 30234.039461 eV Total energy + Delta-G solvation = -5856.960219 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 365.084 amu Computer time = 7.73 seconds Orbital eigenvalues (eV) -43.39809 -42.96773 -42.06436 -41.66552 -40.99426 -40.58780 -39.76727 -38.31526 -36.93938 -34.75387 -33.30846 -32.55720 -30.95246 -30.29780 -29.00596 -27.14666 -25.87321 -22.51512 -21.73272 -21.46460 -20.28020 -19.35533 -18.11482 -17.86735 -17.07459 -16.93479 -16.24243 -15.90723 -15.15886 -14.68930 -14.51336 -14.27450 -13.90166 -13.72298 -13.68618 -13.47737 -13.34710 -13.29668 -13.25130 -12.98275 -12.89811 -12.67110 -12.50361 -12.33307 -12.23843 -12.06488 -11.89296 -11.79229 -11.76103 -11.60268 -11.32861 -11.23727 -11.06925 -10.93390 -10.86456 -10.83924 -10.76882 -10.28537 -9.77443 -9.70800 -9.62919 -9.41973 -9.33906 -8.96280 -8.88504 -8.01258 -6.65573 -3.88819 -2.79732 -1.74694 1.04064 1.88678 2.17282 2.23094 2.84023 3.18882 3.27013 3.72827 3.88859 3.98016 4.14243 4.18702 4.46387 4.71374 4.98901 5.06389 5.21753 5.22052 5.27694 5.32990 5.44880 5.54388 5.59215 5.61519 5.86139 5.89837 5.98164 6.13664 6.16735 6.56113 6.72283 7.47318 7.55784 7.98965 8.55445 8.84901 Molecular weight = 365.08amu Principal moments of inertia in cm(-1) A = 0.007835 B = 0.006330 C = 0.004104 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3572.978284 B = 4422.042386 C = 6821.505504 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.146 3.854 3 C -0.134 4.134 4 C 0.140 3.860 5 C -0.163 4.163 6 N -0.725 5.725 7 C 0.599 3.401 8 O -0.489 6.489 9 C -0.032 4.032 10 N -0.528 5.528 11 S 0.459 5.541 12 N -0.577 5.577 13 C 0.377 3.623 14 O -0.607 6.607 15 N -0.707 5.707 16 C 0.472 3.528 17 O -0.442 6.442 18 C 0.316 3.684 19 F -0.117 7.117 20 F -0.010 7.010 21 F -0.261 7.261 22 F -0.109 7.109 23 F -0.331 7.331 24 H 0.072 0.928 25 H 0.066 0.934 26 H 0.060 0.940 27 H 0.099 0.901 28 H 0.102 0.898 29 H 0.079 0.921 30 H 0.093 0.907 31 H 0.065 0.935 32 H 0.064 0.936 33 H 0.056 0.944 34 H 0.393 0.607 35 H 0.401 0.599 36 H 0.169 0.831 37 H 0.167 0.833 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.260 11.759 3.132 18.747 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 C -0.224 4.224 2 C 0.043 3.957 3 C -0.173 4.173 4 C 0.036 3.964 5 C -0.222 4.222 6 N -0.382 5.382 7 C 0.380 3.620 8 O -0.359 6.359 9 C -0.222 4.222 10 N -0.375 5.375 11 S 0.496 5.504 12 N -0.454 5.454 13 C 0.160 3.840 14 O -0.513 6.513 15 N -0.365 5.365 16 C 0.254 3.746 17 O -0.313 6.313 18 C 0.266 3.734 19 F -0.116 7.116 20 F -0.008 7.008 21 F -0.258 7.258 22 F -0.108 7.108 23 F -0.325 7.325 24 H 0.090 0.910 25 H 0.085 0.915 26 H 0.079 0.921 27 H 0.117 0.883 28 H 0.121 0.879 29 H 0.097 0.903 30 H 0.111 0.889 31 H 0.084 0.916 32 H 0.083 0.917 33 H 0.075 0.925 34 H 0.229 0.771 35 H 0.238 0.762 36 H 0.187 0.813 37 H 0.184 0.816 Dipole moment (debyes) X Y Z Total from point charges -13.935 10.816 2.927 17.882 hybrid contribution -0.005 0.078 -0.592 0.597 sum -13.940 10.894 2.335 17.846 Atomic orbital electron populations 1.22214 0.94228 1.03377 1.02587 1.21212 0.94337 0.92252 0.87869 1.22288 0.95063 0.95285 1.04614 1.20979 0.91198 0.94487 0.89752 1.22178 1.02850 0.95414 1.01718 1.46054 1.18816 1.60361 1.12959 1.17010 0.80613 0.77917 0.86454 1.90862 1.60058 1.56143 1.28807 1.23123 0.98056 1.08974 0.92065 1.72075 1.36921 1.21137 1.07364 1.81762 1.02954 1.42109 1.23617 1.77628 1.21541 1.39291 1.06929 1.20898 0.88218 0.84934 0.89963 1.93991 1.57265 1.70302 1.29781 1.46028 1.68001 1.04360 1.18071 1.20312 0.80654 0.83440 0.90223 1.90978 1.44685 1.63177 1.32440 1.30840 1.07485 0.38093 0.97023 1.99966 1.74596 1.53565 1.83519 1.99938 1.84304 1.92776 1.23775 1.99907 1.96289 1.94959 1.34639 1.99940 1.86330 1.98132 1.26365 1.99916 1.95804 1.56118 1.80655 0.90951 0.91481 0.92078 0.88301 0.87930 0.90274 0.88866 0.91570 0.91683 0.92484 0.77114 0.76195 0.81331 0.81586 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 150. 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 C -0.17 -1.12 9.48 37.16 0.35 -0.77 16 2 C 0.15 1.15 2.57 -67.93 -0.17 0.98 16 3 C -0.13 -0.78 4.43 -26.73 -0.12 -0.90 16 4 C 0.14 1.40 2.57 -67.93 -0.17 1.22 16 5 C -0.16 -1.53 9.48 37.16 0.35 -1.18 16 6 N -0.72 -8.90 3.80 -54.86 -0.21 -9.10 16 7 C 0.60 11.44 7.77 -12.48 -0.10 11.34 16 8 O -0.49 -11.61 15.38 -13.00 -0.20 -11.81 16 9 C -0.03 -0.67 6.69 -83.92 -0.56 -1.23 16 10 N -0.53 -8.56 10.61 24.02 0.25 -8.31 16 11 S 0.46 7.85 24.20 -107.50 -2.60 5.25 16 12 N -0.58 -14.07 12.18 28.50 0.35 -13.73 16 13 C 0.38 10.02 8.19 -17.49 -0.14 9.88 16 14 O -0.61 -19.60 17.64 -37.39 -0.66 -20.26 16 15 N -0.71 -6.10 3.80 -53.81 -0.20 -6.30 16 16 C 0.47 6.10 7.12 -10.99 -0.08 6.02 16 17 O -0.44 -7.72 12.13 5.56 0.07 -7.65 16 18 C 0.32 4.00 5.47 36.01 0.20 4.19 16 19 F -0.12 -2.78 16.66 2.25 0.04 -2.74 16 20 F -0.01 -0.21 13.71 2.25 0.03 -0.18 16 21 F -0.26 -5.30 15.87 2.25 0.04 -5.27 16 22 F -0.11 -2.20 15.88 2.25 0.04 -2.17 16 23 F -0.33 -7.43 13.71 2.25 0.03 -7.40 16 24 H 0.07 0.39 8.14 -51.93 -0.42 -0.03 16 25 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 26 H 0.06 0.32 8.14 -51.93 -0.42 -0.10 16 27 H 0.10 1.03 7.58 -51.93 -0.39 0.64 16 28 H 0.10 0.42 8.14 -51.93 -0.42 0.00 16 29 H 0.08 0.32 8.14 -51.93 -0.42 -0.11 16 30 H 0.09 1.17 7.58 -51.93 -0.39 0.77 16 31 H 0.07 0.84 8.14 -51.93 -0.42 0.42 16 32 H 0.06 0.48 8.14 -51.93 -0.42 0.05 16 33 H 0.06 0.46 8.14 -51.93 -0.42 0.03 16 34 H 0.39 3.69 6.00 -40.82 -0.24 3.44 16 35 H 0.40 2.32 6.51 -40.82 -0.27 2.05 16 36 H 0.17 1.98 7.42 -51.93 -0.39 1.59 16 37 H 0.17 1.25 7.65 -51.93 -0.40 0.85 16 LS Contribution 347.20 15.07 5.23 5.23 Total: -1.00 -41.32 347.20 -3.71 -45.04 By element: Atomic # 1 Polarization: 15.28 SS G_CDS: -5.46 Total: 9.82 kcal Atomic # 6 Polarization: 30.02 SS G_CDS: -0.45 Total: 29.57 kcal Atomic # 7 Polarization: -37.63 SS G_CDS: 0.19 Total: -37.44 kcal Atomic # 8 Polarization: -38.93 SS G_CDS: -0.79 Total: -39.72 kcal Atomic # 9 Polarization: -17.92 SS G_CDS: 0.17 Total: -17.75 kcal Atomic # 16 Polarization: 7.85 SS G_CDS: -2.60 Total: 5.25 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -41.32 -3.71 -45.04 kcal The number of atoms in the molecule is 37 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. REAL300031267673.mol2 38 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 319.908 kcal (2) G-P(sol) polarization free energy of solvation -41.325 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 278.583 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.711 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.035 kcal (6) G-S(sol) free energy of system = (1) + (5) 274.872 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.73 seconds