Wall clock time and date at job start Mon Jan 13 2020 19:16:07 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 1.53005 * 1 3 3 C 1.52999 * 109.47090 * 2 1 4 4 C 1.53001 * 109.46740 * 180.02562 * 3 2 1 5 5 C 1.53005 * 109.46584 * 184.99709 * 4 3 2 6 6 N 1.46492 * 109.47407 * 59.99703 * 3 2 1 7 7 C 1.34777 * 119.99989 * 60.00010 * 6 3 2 8 8 O 1.21558 * 120.00247 * 0.02562 * 7 6 3 9 9 C 1.47718 * 119.99912 * 180.02562 * 7 6 3 10 10 C 1.39291 * 120.10801 * 359.72636 * 9 7 6 11 11 C 1.39149 * 119.75388 * 179.72720 * 10 9 7 12 Xx 1.57001 * 120.00932 * 180.26942 * 11 10 9 13 12 O 1.42006 * 119.99888 * 180.29687 * 12 11 10 14 13 O 1.41995 * 120.00337 * 0.30354 * 12 11 10 15 14 C 1.39617 * 119.97496 * 0.56915 * 11 10 9 16 15 C 1.37897 * 120.21330 * 359.70572 * 15 11 10 17 16 C 1.38479 * 120.24736 * 359.97438 * 16 15 11 18 17 F 1.35099 * 119.98885 * 180.02562 * 17 16 15 19 18 C 1.50698 * 109.46657 * 299.99513 * 3 2 1 20 19 N 1.32105 * 126.53451 * 180.02562 * 19 3 2 21 20 N 1.28944 * 107.64313 * 179.97438 * 20 19 3 22 21 N 1.28777 * 108.89112 * 0.02562 * 21 20 19 23 22 N 1.28934 * 108.89703 * 359.97438 * 22 21 20 24 23 H 1.09003 * 109.46563 * 60.00764 * 1 2 3 25 24 H 1.09005 * 109.46747 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47183 * 300.00545 * 1 2 3 27 26 H 1.09000 * 109.47183 * 239.99455 * 2 1 3 28 27 H 1.09002 * 109.47015 * 119.99520 * 2 1 3 29 28 H 1.09000 * 109.47145 * 304.99265 * 4 3 2 30 29 H 1.09000 * 109.47347 * 64.99786 * 4 3 2 31 30 H 1.09003 * 109.47042 * 180.02562 * 5 4 3 32 31 H 1.09000 * 109.47017 * 299.99635 * 5 4 3 33 32 H 1.09000 * 109.47215 * 59.99996 * 5 4 3 34 33 H 0.97001 * 119.99959 * 240.00247 * 6 3 2 35 34 H 1.07996 * 120.11902 * 359.97438 * 10 9 7 36 35 H 0.96698 * 113.99824 * 180.02562 * 13 12 11 37 36 H 0.96703 * 113.99969 * 180.02562 * 14 12 11 38 37 H 1.07995 * 119.89414 * 179.67800 * 15 11 10 39 38 H 1.07999 * 119.87663 * 179.97438 * 16 15 11 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5700 1.4424 -0.0006 5 6 4.0801 2.8795 0.1250 6 7 1.5517 2.1331 1.1960 7 6 1.8772 1.6727 2.4202 8 8 2.5765 0.6847 2.5319 9 6 1.3844 2.3689 3.6262 10 6 0.5877 3.5046 3.5009 11 6 0.1227 4.1512 4.6419 12 8 -1.2501 6.0916 5.6722 13 8 -1.1290 5.9196 3.2218 14 6 0.4652 3.6678 5.9062 15 6 1.2586 2.5467 6.0289 16 6 1.7209 1.8922 4.8994 17 9 2.4975 0.7940 5.0257 18 6 1.5377 2.1528 -1.2305 19 7 1.7763 3.4079 -1.5666 20 7 1.1732 3.6348 -2.6834 21 7 0.5656 2.5618 -3.0547 22 7 0.7751 1.6390 -2.1790 23 1 -0.3632 0.5137 -0.8901 24 1 -0.3633 -1.0277 0.0005 25 1 -0.3633 0.5139 0.8899 26 1 1.8934 -0.5139 -0.8899 27 1 1.8934 -0.5138 0.8900 28 1 3.9337 0.8529 0.8410 29 1 3.9330 1.0082 -0.9322 30 1 5.1701 2.8795 0.1241 31 1 3.7164 3.4689 -0.7166 32 1 3.7171 3.3137 1.0566 33 1 0.9940 2.9218 1.1070 34 1 0.3286 3.8795 2.5218 35 1 -1.7989 6.8664 5.4893 36 1 -1.6872 6.7090 3.2403 37 1 0.1078 4.1737 6.7909 38 1 1.5205 2.1776 7.0095 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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=-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 REAL300019801823.mol2 39 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 19:16:07 Heat of formation + Delta-G solvation = 125.466956 kcal Electronic energy + Delta-G solvation = -28519.721309 eV Core-core repulsion = 24164.035066 eV Total energy + Delta-G solvation = -4355.686243 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.138 amu Computer time = 0.91 seconds Orbital eigenvalues (eV) -49.50982 -41.41891 -40.59540 -39.13310 -36.38217 -33.34089 -32.22653 -31.86757 -31.64540 -31.38555 -30.80188 -30.42909 -29.21593 -26.18859 -24.73942 -23.26151 -22.17845 -21.42151 -20.70964 -20.36799 -19.01861 -18.53082 -17.46560 -17.14792 -16.37844 -15.58478 -15.34859 -15.15448 -15.08105 -14.59038 -14.34020 -14.27675 -14.13889 -13.87938 -13.66672 -13.29281 -13.09193 -12.84277 -12.71728 -12.42121 -12.27999 -12.12839 -11.03431 -10.76017 -10.65934 -10.54907 -10.40038 -10.34658 -10.25409 -10.20566 -10.09681 -9.74464 -9.65327 -9.07883 -8.97821 -8.82619 -8.41007 -8.34685 -7.84562 -5.42491 -2.28331 -0.27038 -0.00564 2.09882 2.83511 3.05104 3.23814 3.52777 3.68172 3.87607 4.11262 4.37868 4.42672 4.61221 4.77123 4.95585 5.00549 5.12929 5.29086 5.32546 5.52474 5.54726 5.84668 5.88781 6.06434 6.11714 6.35754 6.40709 6.44210 6.50386 6.56984 6.68385 6.87113 7.04844 7.08845 7.31788 7.36315 7.50667 7.54711 7.89752 7.95727 8.12367 8.47516 11.22865 Molecular weight = 309.14amu Principal moments of inertia in cm(-1) A = 0.013194 B = 0.005564 C = 0.004483 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2121.719102 B = 5031.194388 C = 6243.771817 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.118 4.118 3 C 0.295 3.705 4 C -0.123 4.123 5 C -0.153 4.153 6 N -0.689 5.689 7 C 0.562 3.438 8 O -0.509 6.509 9 C -0.125 4.125 10 C -0.053 4.053 11 C 0.292 3.708 12 O -0.673 6.673 13 O -0.629 6.629 14 C -0.058 4.058 15 C -0.124 4.124 16 C 0.174 3.826 17 F -0.089 7.089 18 C 0.047 3.953 19 N -0.373 5.373 20 N -0.193 5.193 21 N -0.194 5.194 22 N -0.366 5.366 23 H 0.089 0.911 24 H 0.042 0.958 25 H 0.034 0.966 26 H 0.072 0.928 27 H 0.076 0.924 28 H 0.079 0.921 29 H 0.065 0.935 30 H 0.040 0.960 31 H 0.088 0.912 32 H 0.041 0.959 33 H 0.402 0.598 34 H 0.182 0.818 35 H 0.334 0.666 36 H 0.340 0.660 37 H 0.183 0.817 38 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.139 -3.077 18.917 19.284 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 -0.211 4.211 2 C -0.156 4.156 3 C 0.208 3.792 4 C -0.162 4.162 5 C -0.210 4.210 6 N -0.339 5.339 7 C 0.345 3.655 8 O -0.386 6.386 9 C -0.130 4.130 10 C -0.071 4.071 11 C 0.280 3.720 12 O -0.502 6.502 13 O -0.458 6.458 14 C -0.076 4.076 15 C -0.142 4.142 16 C 0.153 3.847 17 F -0.066 7.066 18 C -0.234 4.234 19 N -0.238 5.238 20 N -0.185 5.185 21 N -0.185 5.185 22 N -0.231 5.231 23 H 0.108 0.892 24 H 0.061 0.939 25 H 0.053 0.947 26 H 0.091 0.909 27 H 0.094 0.906 28 H 0.097 0.903 29 H 0.084 0.916 30 H 0.059 0.941 31 H 0.106 0.894 32 H 0.060 0.940 33 H 0.238 0.762 34 H 0.199 0.801 35 H 0.169 0.831 36 H 0.176 0.824 37 H 0.200 0.800 38 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 3.144 -4.497 18.120 18.933 hybrid contribution -1.241 1.808 0.450 2.239 sum 1.903 -2.690 18.571 18.861 Atomic orbital electron populations 1.21897 0.95513 1.00702 1.02960 1.21714 0.96916 0.94375 1.02620 1.18179 0.92835 0.90193 0.77993 1.21815 0.93330 0.98587 1.02446 1.21845 0.98977 0.96884 1.03306 1.46171 1.51672 1.31287 1.04798 1.17404 0.81411 0.84340 0.82305 1.90819 1.37213 1.24871 1.85724 1.20287 1.01876 0.95549 0.95241 1.21619 0.92985 0.90840 1.01689 1.28433 0.86400 0.65172 0.92014 1.93484 1.74340 1.48859 1.33532 1.93505 1.74514 1.48999 1.28796 1.21465 0.94778 0.93602 0.97716 1.21096 0.99186 0.94041 0.99883 1.17932 0.90125 0.84619 0.92058 1.91705 1.70193 1.48464 1.96285 1.24868 1.06106 0.92545 0.99921 1.74554 1.23216 1.15580 1.10459 1.78012 1.11391 1.21917 1.07145 1.78021 1.21851 0.95871 1.22772 1.74560 1.17767 1.28148 1.02639 0.89210 0.93894 0.94699 0.90902 0.90569 0.90269 0.91584 0.94134 0.89355 0.93955 0.76187 0.80104 0.83099 0.82409 0.79953 0.79955 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.15 -2.86 9.46 37.16 0.35 -2.51 16 2 C -0.12 -2.21 4.52 -26.73 -0.12 -2.33 16 3 C 0.30 5.85 0.42 -132.98 -0.06 5.80 16 4 C -0.12 -2.30 4.67 -26.73 -0.12 -2.43 16 5 C -0.15 -2.82 9.43 37.16 0.35 -2.46 16 6 N -0.69 -11.73 3.35 -49.66 -0.17 -11.89 16 7 C 0.56 8.43 6.97 -12.39 -0.09 8.35 16 8 O -0.51 -8.57 11.59 5.31 0.06 -8.50 16 9 C -0.12 -1.42 5.88 -104.95 -0.62 -2.04 16 10 C -0.05 -0.60 9.24 -38.85 -0.36 -0.95 16 11 C 0.29 3.22 9.79 -38.73 -0.38 2.85 16 12 O -0.67 -10.78 17.23 -57.73 -0.99 -11.78 16 13 O -0.63 -11.15 17.23 -57.73 -0.99 -12.15 16 14 C -0.06 -0.40 9.74 -39.19 -0.38 -0.79 16 15 C -0.12 -0.68 10.00 -39.62 -0.40 -1.07 16 16 C 0.17 1.58 7.29 -38.81 -0.28 1.29 16 17 F -0.09 -0.97 15.54 2.25 0.03 -0.93 16 18 C 0.05 1.16 6.11 -156.72 -0.96 0.21 16 19 N -0.37 -10.03 10.04 32.44 0.33 -9.71 16 20 N -0.19 -5.70 13.47 60.35 0.81 -4.89 16 21 N -0.19 -5.73 13.47 60.35 0.81 -4.92 16 22 N -0.37 -9.97 9.55 32.44 0.31 -9.66 16 23 H 0.09 1.97 5.50 -51.93 -0.29 1.69 16 24 H 0.04 0.71 8.14 -51.93 -0.42 0.29 16 25 H 0.03 0.61 7.60 -51.93 -0.39 0.21 16 26 H 0.07 1.42 8.14 -51.93 -0.42 1.00 16 27 H 0.08 1.36 6.16 -51.93 -0.32 1.04 16 28 H 0.08 1.41 6.32 -51.93 -0.33 1.08 16 29 H 0.07 1.28 8.14 -51.93 -0.42 0.86 16 30 H 0.04 0.66 8.14 -51.93 -0.42 0.24 16 31 H 0.09 1.91 5.69 -51.93 -0.30 1.61 16 32 H 0.04 0.73 7.29 -51.93 -0.38 0.35 16 33 H 0.40 6.87 6.49 -40.82 -0.26 6.60 16 34 H 0.18 2.28 6.10 -52.49 -0.32 1.96 16 35 H 0.33 4.48 8.90 45.56 0.41 4.88 16 36 H 0.34 4.94 8.90 45.56 0.41 5.35 16 37 H 0.18 1.03 7.76 -52.49 -0.41 0.62 16 38 H 0.18 0.32 8.06 -52.49 -0.42 -0.10 16 LS Contribution 322.35 15.07 4.86 4.86 Total: -1.00 -35.69 322.35 -2.30 -37.99 By element: Atomic # 1 Polarization: 31.98 SS G_CDS: -4.30 Total: 27.68 kcal Atomic # 6 Polarization: 6.96 SS G_CDS: -3.06 Total: 3.90 kcal Atomic # 7 Polarization: -43.16 SS G_CDS: 2.09 Total: -41.07 kcal Atomic # 8 Polarization: -30.50 SS G_CDS: -1.93 Total: -32.43 kcal Atomic # 9 Polarization: -0.97 SS G_CDS: 0.03 Total: -0.93 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -35.69 -2.30 -37.99 kcal The number of atoms in the molecule is 38 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. REAL300019801823.mol2 39 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 163.455 kcal (2) G-P(sol) polarization free energy of solvation -35.691 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 127.764 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.297 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.988 kcal (6) G-S(sol) free energy of system = (1) + (5) 125.467 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.91 seconds