Wall clock time and date at job start Fri Jan 17 2020 00:24:52 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 C 2 2 C 1.52999 * 1 3 3 C 1.53001 * 111.24861 * 2 1 4 4 O 1.46478 * 111.05580 * 234.76370 * 2 1 3 5 5 C 1.46003 * 101.80933 * 241.79624 * 4 2 1 6 6 C 1.52995 * 117.30370 * 179.56763 * 5 4 2 7 7 N 1.46901 * 109.47266 * 57.71247 * 6 5 4 8 8 H 1.00893 * 109.47319 * 60.00049 * 7 6 5 9 9 H 1.00899 * 109.46902 * 299.99396 * 7 6 5 10 10 C 1.46905 * 109.47104 * 180.02562 * 7 6 5 11 11 C 1.50698 * 109.47141 * 180.02562 * 10 7 6 12 12 C 1.38367 * 119.88025 * 90.00073 * 11 10 7 13 13 C 1.37972 * 120.12015 * 180.23494 * 12 11 10 14 14 C 1.39396 * 119.87940 * 359.51325 * 13 12 11 15 Xx 1.56990 * 120.12120 * 180.23537 * 14 13 12 16 15 O 1.42009 * 120.00140 * 180.24714 * 15 14 13 17 16 O 1.41999 * 120.00418 * 0.24924 * 15 14 13 18 17 C 1.39387 * 119.75447 * 0.47981 * 14 13 12 19 18 C 1.37980 * 119.87944 * 359.75381 * 18 14 13 20 19 C 1.55598 * 109.44677 * 318.90166 * 5 4 2 21 20 C 1.56046 * 80.84098 * 59.71491 * 20 5 4 22 21 C 1.50697 * 120.46882 * 163.64438 * 21 20 5 23 22 O 1.21917 * 120.00018 * 316.37172 * 22 21 20 24 23 O 1.21925 * 119.99576 * 136.37890 * 22 21 20 25 24 C 1.54826 * 103.95361 * 45.01477 * 5 4 2 26 25 H 1.08999 * 109.47277 * 294.94857 * 1 2 3 27 26 H 1.09000 * 109.47356 * 54.95496 * 1 2 3 28 27 H 1.09004 * 109.46747 * 174.94740 * 1 2 3 29 28 H 1.09001 * 109.46818 * 185.04355 * 3 2 1 30 29 H 1.08996 * 109.47047 * 305.04395 * 3 2 1 31 30 H 1.09002 * 109.47134 * 65.05317 * 3 2 1 32 31 H 1.09000 * 109.46844 * 297.70956 * 6 5 4 33 32 H 1.08996 * 109.46996 * 177.71483 * 6 5 4 34 33 H 1.09000 * 109.46981 * 59.99724 * 10 7 6 35 34 H 1.08996 * 109.47021 * 300.00152 * 10 7 6 36 35 H 1.08002 * 119.93584 * 359.95030 * 12 11 10 37 36 H 1.07998 * 120.06208 * 179.72250 * 13 12 11 38 37 H 0.96697 * 113.99796 * 179.97438 * 16 15 14 39 38 H 0.96705 * 114.00490 * 179.97438 * 17 15 14 40 39 H 1.08004 * 120.06325 * 179.77121 * 18 14 13 41 40 H 1.07992 * 119.93983 * 179.97438 * 19 18 14 42 41 H 1.09003 * 114.62734 * 172.69274 * 20 5 4 43 42 H 1.08993 * 114.63635 * 306.72534 * 20 5 4 44 43 H 1.08997 * 114.55344 * 47.47320 * 25 5 4 45 44 H 1.09000 * 114.55025 * 181.20142 * 25 5 4 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 2.0845 1.4260 0.0000 4 8 2.0563 -0.7887 -1.1165 5 6 2.7939 -1.8383 -0.4194 6 6 3.4954 -2.8921 -1.2786 7 7 4.4397 -2.2316 -2.1898 8 1 5.1265 -1.7242 -1.6525 9 1 3.9386 -1.5905 -2.7864 10 6 5.1128 -3.2434 -3.0151 11 6 6.0819 -2.5660 -3.9494 12 6 7.3899 -2.3543 -3.5510 13 6 8.2801 -1.7302 -4.4006 14 6 7.8622 -1.3217 -5.6662 15 8 8.4419 -0.1962 -7.9262 16 8 10.2147 -0.3975 -6.2334 17 6 6.5433 -1.5376 -6.0623 18 6 5.6603 -2.1583 -5.2028 19 6 3.5598 -1.2201 0.7857 20 6 2.1032 -0.8381 1.1948 21 6 1.7921 -0.4160 2.6076 22 8 2.2692 -1.0303 3.5464 23 8 1.0632 0.5398 2.8117 24 6 1.8308 -2.2864 0.7070 25 1 -0.3634 0.4335 0.9318 26 1 -0.3634 0.5901 -0.8413 27 1 -0.3633 -1.0237 -0.0905 28 1 3.1703 1.3936 -0.0903 29 1 1.6662 1.9785 -0.8413 30 1 1.8122 1.9217 0.9318 31 1 2.7534 -3.4402 -1.8590 32 1 4.0366 -3.5847 -0.6341 33 1 4.3705 -3.7913 -3.5956 34 1 5.6539 -3.9364 -2.3709 35 1 7.7135 -2.6742 -2.5715 36 1 9.2996 -1.5615 -4.0870 37 1 9.1331 0.2282 -8.4527 38 1 10.7604 0.0428 -6.8994 39 1 6.2132 -1.2198 -7.0403 40 1 4.6381 -2.3257 -5.5085 41 1 4.0395 -1.9477 1.4405 42 1 4.1976 -0.3733 0.5327 43 1 0.8070 -2.4696 0.3812 44 1 2.2266 -3.0662 1.3576 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300018526581.mol2 45 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 00:24:52 Heat of formation + Delta-G solvation = 127.048341 kcal Electronic energy + Delta-G solvation = -27789.242787 eV Core-core repulsion = 23641.988754 eV Total energy + Delta-G solvation = -4147.254033 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 0.92 seconds Orbital eigenvalues (eV) -43.60584 -42.50941 -40.83707 -37.79485 -35.35074 -34.36040 -33.76553 -33.62429 -33.45825 -32.95711 -32.90538 -30.14970 -28.54926 -28.03801 -25.90079 -25.33437 -24.97479 -23.83463 -22.03300 -21.62868 -21.39428 -19.85825 -19.02524 -18.22412 -17.80394 -17.57087 -17.26582 -16.94803 -16.58201 -16.10722 -16.01969 -15.69137 -15.42777 -15.39758 -15.28657 -15.09164 -15.00502 -14.82731 -14.43306 -14.25366 -13.95036 -13.65816 -13.64753 -13.26880 -13.14351 -12.90804 -12.59030 -12.41174 -12.12800 -11.80884 -11.66789 -11.58351 -11.57074 -11.11370 -10.98284 -10.70362 -10.35664 -8.81890 -8.68727 -8.36739 -6.67500 -3.57517 -1.77115 -1.31073 -0.41179 0.96209 1.21287 1.42077 1.61086 1.89152 2.12155 2.16173 2.20388 2.38327 2.42247 2.53945 2.70345 2.72061 2.79533 3.10472 3.21043 3.26039 3.26976 3.33106 3.42699 3.44839 3.67255 3.85598 4.00708 4.05662 4.25294 4.40795 4.45869 4.59337 4.68196 4.74227 4.82336 4.97914 5.03041 5.09114 5.16605 5.30197 5.42406 5.47559 5.73918 5.88598 6.07376 6.26308 9.36909 9.72427 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C 0.133 3.867 3 C -0.144 4.144 4 O -0.369 6.369 5 C 0.008 3.992 6 C 0.044 3.956 7 N -0.509 5.509 8 H 0.430 0.570 9 H 0.435 0.565 10 C 0.046 3.954 11 C -0.158 4.158 12 C -0.051 4.051 13 C -0.106 4.106 14 C 0.325 3.675 15 O -0.639 6.639 16 O -0.638 6.638 17 C -0.106 4.106 18 C -0.050 4.050 19 C -0.137 4.137 20 C -0.159 4.159 21 C 0.525 3.475 22 O -0.682 6.682 23 O -0.672 6.672 24 C -0.130 4.130 25 H 0.098 0.902 26 H 0.056 0.944 27 H 0.054 0.946 28 H 0.049 0.951 29 H 0.056 0.944 30 H 0.095 0.905 31 H 0.140 0.860 32 H 0.148 0.852 33 H 0.148 0.852 34 H 0.148 0.852 35 H 0.171 0.829 36 H 0.180 0.820 37 H 0.345 0.655 38 H 0.345 0.655 39 H 0.180 0.820 40 H 0.171 0.829 41 H 0.113 0.887 42 H 0.071 0.929 43 H 0.080 0.920 44 H 0.104 0.896 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.202 -12.734 -19.287 24.876 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 -0.204 4.204 2 C 0.096 3.904 3 C -0.201 4.201 4 O -0.291 6.291 5 C -0.033 4.033 6 C -0.078 4.078 7 N 0.001 4.999 8 H 0.263 0.737 9 H 0.268 0.732 10 C -0.075 4.075 11 C -0.159 4.159 12 C -0.069 4.069 13 C -0.124 4.124 14 C 0.312 3.688 15 O -0.468 6.468 16 O -0.467 6.467 17 C -0.124 4.124 18 C -0.069 4.069 19 C -0.174 4.174 20 C -0.162 4.162 21 C 0.358 3.642 22 O -0.597 6.597 23 O -0.587 6.587 24 C -0.168 4.168 25 H 0.116 0.884 26 H 0.075 0.925 27 H 0.073 0.927 28 H 0.068 0.932 29 H 0.075 0.925 30 H 0.114 0.886 31 H 0.158 0.842 32 H 0.165 0.835 33 H 0.166 0.834 34 H 0.166 0.834 35 H 0.189 0.811 36 H 0.197 0.803 37 H 0.182 0.818 38 H 0.182 0.818 39 H 0.197 0.803 40 H 0.188 0.812 41 H 0.132 0.868 42 H 0.090 0.910 43 H 0.099 0.901 44 H 0.122 0.878 Dipole moment (debyes) X Y Z Total from point charges 8.077 -13.553 -18.222 24.104 hybrid contribution 1.642 1.236 -1.768 2.711 sum 9.718 -12.317 -19.990 25.412 Atomic orbital electron populations 1.21959 0.92221 1.02052 1.04138 1.22891 0.94691 0.91113 0.81658 1.21909 0.99851 0.94228 1.04136 1.89714 1.68479 1.40761 1.30106 1.24411 0.97629 0.91077 0.90186 1.23432 0.93423 0.96814 0.94081 1.44305 1.18730 1.18592 1.18317 0.73744 0.73162 1.22525 0.98496 0.90892 0.95631 1.19906 0.95248 1.04393 0.96335 1.21212 0.90361 0.95618 0.99711 1.21702 1.04649 0.96962 0.89078 1.29058 0.74701 0.88577 0.76505 1.93431 1.31683 1.84184 1.37534 1.93432 1.32026 1.84194 1.37069 1.21698 0.88264 0.98280 1.04160 1.21208 0.99872 0.94922 0.90856 1.24398 0.97373 1.01034 0.94588 1.26112 0.94105 0.93483 1.02528 1.17152 0.80494 0.82947 0.83625 1.90706 1.62314 1.62893 1.43819 1.90684 1.46171 1.35188 1.86613 1.24267 0.98904 0.99129 0.94534 0.88376 0.92546 0.92682 0.93167 0.92498 0.88630 0.84222 0.83455 0.83428 0.83377 0.81134 0.80294 0.81817 0.81796 0.80321 0.81194 0.86847 0.91044 0.90112 0.87811 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 C -0.15 -0.73 8.89 37.16 0.33 -0.40 16 2 C 0.13 0.46 0.82 -88.57 -0.07 0.39 16 3 C -0.14 -0.56 8.99 37.16 0.33 -0.22 16 4 O -0.37 1.13 11.21 -35.23 -0.39 0.73 16 5 C 0.01 -0.05 2.12 -96.73 -0.20 -0.26 16 6 C 0.04 -0.73 5.67 -3.83 -0.02 -0.75 16 7 N -0.51 10.62 1.74 -115.06 -0.20 10.42 16 8 H 0.43 -9.32 8.66 -39.30 -0.34 -9.66 16 9 H 0.44 -9.13 8.45 -39.29 -0.33 -9.46 16 10 C 0.05 -1.02 5.49 -4.97 -0.03 -1.05 16 11 C -0.16 2.83 5.36 -104.52 -0.56 2.27 16 12 C -0.05 0.80 9.68 -39.63 -0.38 0.41 16 13 C -0.11 1.10 9.75 -39.25 -0.38 0.72 16 14 C 0.33 -2.22 9.80 -38.72 -0.38 -2.60 16 15 O -0.64 -1.49 17.25 -57.73 -1.00 -2.49 16 16 O -0.64 -1.50 17.25 -57.73 -1.00 -2.49 16 17 C -0.11 1.10 9.75 -39.25 -0.38 0.72 16 18 C -0.05 0.79 9.68 -39.62 -0.38 0.40 16 19 C -0.14 0.19 7.40 -30.07 -0.22 -0.03 16 20 C -0.16 -0.98 1.20 -159.25 -0.19 -1.17 16 21 C 0.53 8.66 7.74 36.00 0.28 8.93 16 22 O -0.68 -13.98 17.96 -20.22 -0.36 -14.35 16 23 O -0.67 -13.50 15.11 -20.23 -0.31 -13.80 16 24 C -0.13 -0.07 7.17 -30.94 -0.22 -0.29 16 25 H 0.10 0.90 6.76 -51.93 -0.35 0.55 16 26 H 0.06 0.17 8.14 -51.93 -0.42 -0.25 16 27 H 0.05 0.21 6.58 -51.93 -0.34 -0.13 16 28 H 0.05 0.08 7.18 -51.93 -0.37 -0.29 16 29 H 0.06 0.12 8.14 -51.93 -0.42 -0.30 16 30 H 0.09 0.79 7.07 -51.93 -0.37 0.42 16 31 H 0.14 -2.50 8.14 -51.93 -0.42 -2.93 16 32 H 0.15 -2.73 8.14 -51.93 -0.42 -3.15 16 33 H 0.15 -3.46 8.08 -51.93 -0.42 -3.88 16 34 H 0.15 -3.50 8.08 -51.93 -0.42 -3.92 16 35 H 0.17 -3.20 8.06 -52.49 -0.42 -3.62 16 36 H 0.18 -1.63 7.77 -52.49 -0.41 -2.03 16 37 H 0.35 0.07 8.90 45.56 0.41 0.48 16 38 H 0.35 0.08 8.90 45.56 0.41 0.48 16 39 H 0.18 -1.63 7.77 -52.48 -0.41 -2.03 16 40 H 0.17 -3.16 8.06 -52.49 -0.42 -3.58 16 41 H 0.11 -0.18 7.83 -51.93 -0.41 -0.58 16 42 H 0.07 -0.18 7.24 -51.93 -0.38 -0.56 16 43 H 0.08 0.10 6.52 -51.93 -0.34 -0.24 16 44 H 0.10 0.03 7.83 -51.93 -0.41 -0.38 16 LS Contribution 362.35 15.07 5.46 5.46 Total: 0.00 -47.18 362.35 -7.30 -54.48 By element: Atomic # 1 Polarization: -38.05 SS G_CDS: -7.01 Total: -45.06 kcal Atomic # 6 Polarization: 9.58 SS G_CDS: -2.49 Total: 7.09 kcal Atomic # 7 Polarization: 10.62 SS G_CDS: -0.20 Total: 10.42 kcal Atomic # 8 Polarization: -29.34 SS G_CDS: -3.06 Total: -32.39 kcal Total LS contribution 5.46 Total: 5.46 kcal Total: -47.18 -7.30 -54.48 kcal The number of atoms in the molecule is 44 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. REAL300018526581.mol2 45 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 181.532 kcal (2) G-P(sol) polarization free energy of solvation -47.183 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 134.349 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.301 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.484 kcal (6) G-S(sol) free energy of system = (1) + (5) 127.048 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.92 seconds