Wall clock time and date at job start Mon Jan 13 2020 22:47:57 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 1.21921 * 1 3 3 O 1.21919 * 119.99870 * 2 1 4 4 C 1.50703 * 120.00086 * 179.97438 * 2 1 3 5 5 C 1.50699 * 109.47227 * 60.00006 * 4 2 1 6 6 O 1.21285 * 120.00039 * 240.00021 * 5 4 2 7 7 N 1.34774 * 119.99942 * 59.99952 * 5 4 2 8 8 C 1.47125 * 125.59405 * 0.02562 * 7 5 4 9 9 C 1.54585 * 107.36196 * 180.93646 * 8 7 5 10 10 C 1.53750 * 102.74764 * 20.84578 * 9 8 7 11 11 C 1.52305 * 116.26490 * 197.34368 * 10 9 8 12 12 C 1.54059 * 86.61357 * 216.60855 * 11 10 9 13 13 C 1.52997 * 113.63947 * 138.95931 * 12 11 10 14 Xx 1.56996 * 109.47491 * 87.16090 * 13 12 11 15 14 O 1.41996 * 119.99909 * 150.00254 * 14 13 12 16 15 O 1.41999 * 120.00120 * 330.00470 * 14 13 12 17 16 C 1.52318 * 116.25515 * 95.00211 * 10 9 8 18 17 C 1.47712 * 125.58983 * 179.71992 * 7 5 4 19 18 C 1.53000 * 109.46912 * 300.00117 * 4 2 1 20 19 C 1.54265 * 110.02934 * 297.16384 * 19 4 2 21 20 C 1.54897 * 104.19370 * 217.10618 * 20 19 4 22 21 C 1.54887 * 102.74909 * 37.94791 * 21 20 19 23 22 C 1.53879 * 110.02803 * 180.02562 * 19 4 2 24 23 H 1.09002 * 109.47152 * 179.97438 * 4 2 1 25 24 H 1.09004 * 109.86992 * 300.38592 * 8 7 5 26 25 H 1.08999 * 109.86349 * 61.49660 * 8 7 5 27 26 H 1.08997 * 110.75313 * 139.15809 * 9 8 7 28 27 H 1.08999 * 110.75740 * 262.34987 * 9 8 7 29 28 H 1.08999 * 113.68999 * 331.03326 * 11 10 9 30 29 H 1.08998 * 113.69307 * 102.17813 * 11 10 9 31 30 H 1.09002 * 113.56280 * 269.69992 * 12 11 10 32 31 H 1.08995 * 109.47149 * 207.16814 * 13 12 11 33 32 H 1.09009 * 109.46731 * 327.16095 * 13 12 11 34 33 H 0.96703 * 113.99900 * 180.02562 * 15 14 13 35 34 H 0.96701 * 114.00547 * 179.97438 * 16 14 13 36 35 H 1.09002 * 113.68879 * 257.82931 * 17 10 9 37 36 H 1.09005 * 113.69347 * 28.97145 * 17 10 9 38 37 H 1.09000 * 110.39630 * 276.23490 * 18 7 5 39 38 H 1.09001 * 110.39863 * 38.64037 * 18 7 5 40 39 H 1.08993 * 110.01912 * 58.60970 * 19 4 2 41 40 H 1.08998 * 110.49042 * 335.78430 * 20 19 4 42 41 H 1.09001 * 110.48359 * 98.43473 * 20 19 4 43 42 H 1.08995 * 110.75448 * 279.62664 * 21 20 19 44 43 H 1.09009 * 110.74942 * 156.26235 * 21 20 19 45 44 H 1.09000 * 110.48485 * 203.37924 * 22 21 20 46 45 H 1.09005 * 110.60063 * 80.78594 * 22 21 20 47 46 H 1.09007 * 110.02749 * 238.56097 * 23 19 4 48 47 H 1.08991 * 110.03576 * 359.97438 * 23 19 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 6 1.6087 -2.0959 -1.2295 6 8 1.1034 -3.1928 -1.1177 7 7 1.8447 -1.5843 -2.4538 8 6 2.4497 -0.2723 -2.7316 9 6 2.5009 -0.1037 -4.2673 10 6 1.4390 -1.1034 -4.7540 11 6 1.5055 -1.4949 -6.2243 12 6 -0.0347 -1.5140 -6.1947 13 6 -0.6798 -0.9056 -7.4414 14 8 -1.8952 -1.9396 -9.4820 15 8 0.0988 -3.0836 -8.6078 16 6 0.0468 -0.5387 -5.0050 17 6 1.5441 -2.2515 -3.7369 18 6 1.6031 -2.1068 1.2502 19 6 2.0351 -1.3398 2.5170 20 6 2.5177 -2.4479 3.4858 21 6 3.2349 -3.4415 2.5386 22 6 2.3664 -3.4429 1.2641 23 1 3.0444 -1.1059 0.0000 24 1 1.8400 0.5174 -2.2923 25 1 3.4588 -0.2354 -2.3211 26 1 2.2336 0.9135 -4.5534 27 1 3.4867 -0.3652 -4.6520 28 1 1.9215 -0.7182 -6.8659 29 1 1.9524 -2.4740 -6.3971 30 1 -0.4535 -2.4859 -5.9336 31 1 -1.6633 -0.5111 -7.1859 32 1 -0.0515 -0.0986 -7.8186 33 1 -1.9055 -2.6642 -10.1223 34 1 -0.0754 -3.7143 -9.3199 35 1 -0.6649 -0.7582 -4.2091 36 1 0.0463 0.5111 -5.2984 37 1 2.3510 -2.9316 -4.0096 38 1 0.5981 -2.7893 -3.6730 39 1 0.5289 -2.2899 1.2718 40 1 2.8493 -0.6524 2.2877 41 1 1.1889 -0.8017 2.9442 42 1 1.6710 -2.9261 3.9782 43 1 3.2143 -2.0426 4.2198 44 1 3.2643 -4.4371 2.9814 45 1 4.2435 -3.0957 2.3122 46 1 1.6626 -4.2747 1.2932 47 1 2.9998 -3.5202 0.3805 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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=-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 REAL300009850861.mol2 48 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 22:47:57 Heat of formation + Delta-G solvation = -75.118339 kcal Electronic energy + Delta-G solvation = -29621.221561 eV Core-core repulsion = 25424.233705 eV Total energy + Delta-G solvation = -4196.987856 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -41.05123 -39.41110 -37.37836 -36.64101 -35.72945 -32.37387 -31.70126 -31.32350 -31.05832 -30.54606 -29.32247 -28.12550 -27.05823 -26.39322 -24.99866 -23.15823 -21.00504 -20.42334 -19.53561 -18.97334 -18.84652 -17.83623 -16.34128 -16.07984 -15.76520 -15.46545 -15.00568 -14.61167 -14.52614 -14.38135 -14.21072 -14.10815 -13.54236 -13.43947 -13.15853 -13.12082 -12.83308 -12.76879 -12.74288 -12.57296 -12.20670 -11.93388 -11.89204 -11.35041 -11.27282 -11.01518 -10.65727 -10.60803 -10.57288 -10.54541 -10.46754 -10.40453 -10.18572 -9.80205 -9.69514 -9.69114 -9.06656 -8.68090 -8.18607 -7.79846 -7.67144 -7.20355 -5.07384 -1.43078 3.31256 3.44467 3.47654 3.60503 3.77751 3.94064 4.13870 4.20455 4.41480 4.77853 4.89940 5.02042 5.11036 5.13605 5.17523 5.21973 5.32004 5.35622 5.44885 5.57459 5.62838 5.68352 5.72421 5.82175 5.85805 5.92513 5.97423 6.02876 6.09127 6.12698 6.14581 6.19928 6.25334 6.34824 6.37993 6.45271 6.56196 6.60386 6.72844 6.80177 6.84792 6.97963 7.20103 7.74559 7.93288 8.00785 8.83730 10.33374 10.75230 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.023026 B = 0.003416 C = 0.003247 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1215.711543 B = 8195.254663 C = 8621.432949 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.514 3.486 3 O -0.689 6.689 4 C -0.169 4.169 5 C 0.560 3.440 6 O -0.551 6.551 7 N -0.621 5.621 8 C 0.098 3.902 9 C -0.114 4.114 10 C -0.095 4.095 11 C -0.105 4.105 12 C -0.171 4.171 13 C 0.393 3.607 14 O -0.748 6.748 15 O -0.709 6.709 16 C -0.087 4.087 17 C 0.132 3.868 18 C -0.053 4.053 19 C -0.115 4.115 20 C -0.123 4.123 21 C -0.126 4.126 22 C -0.106 4.106 23 H 0.084 0.916 24 H 0.091 0.909 25 H 0.066 0.934 26 H 0.084 0.916 27 H 0.081 0.919 28 H 0.096 0.904 29 H 0.090 0.910 30 H 0.141 0.859 31 H 0.139 0.861 32 H 0.138 0.862 33 H 0.323 0.677 34 H 0.324 0.676 35 H 0.104 0.896 36 H 0.102 0.898 37 H 0.070 0.930 38 H 0.077 0.923 39 H 0.077 0.923 40 H 0.067 0.933 41 H 0.063 0.937 42 H 0.062 0.938 43 H 0.060 0.940 44 H 0.057 0.943 45 H 0.059 0.941 46 H 0.061 0.939 47 H 0.055 0.945 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.142 -1.291 -6.857 8.668 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 -0.599 6.599 2 C 0.348 3.652 3 O -0.605 6.605 4 C -0.193 4.193 5 C 0.351 3.649 6 O -0.428 6.428 7 N -0.356 5.356 8 C -0.025 4.025 9 C -0.152 4.152 10 C -0.096 4.096 11 C -0.143 4.143 12 C -0.189 4.189 13 C 0.351 3.649 14 O -0.578 6.578 15 O -0.539 6.539 16 C -0.124 4.124 17 C 0.009 3.991 18 C -0.072 4.072 19 C -0.153 4.153 20 C -0.160 4.160 21 C -0.164 4.164 22 C -0.143 4.143 23 H 0.103 0.897 24 H 0.109 0.891 25 H 0.085 0.915 26 H 0.102 0.898 27 H 0.099 0.901 28 H 0.114 0.886 29 H 0.109 0.891 30 H 0.159 0.841 31 H 0.156 0.844 32 H 0.156 0.844 33 H 0.157 0.843 34 H 0.158 0.842 35 H 0.122 0.878 36 H 0.120 0.880 37 H 0.088 0.912 38 H 0.096 0.904 39 H 0.095 0.905 40 H 0.086 0.914 41 H 0.082 0.918 42 H 0.081 0.919 43 H 0.078 0.922 44 H 0.076 0.924 45 H 0.078 0.922 46 H 0.080 0.920 47 H 0.073 0.927 Dipole moment (debyes) X Y Z Total from point charges 4.796 -0.453 -5.599 7.387 hybrid contribution 0.014 -1.488 -1.386 2.033 sum 4.811 -1.941 -6.985 8.701 Atomic orbital electron populations 1.90672 1.17604 1.89971 1.61644 1.17649 0.86122 0.84953 0.76520 1.90654 1.73950 1.33416 1.62480 1.22862 1.02567 1.02086 0.91747 1.20279 0.76322 0.85359 0.82932 1.90587 1.44526 1.21527 1.86204 1.48467 1.63332 1.18960 1.04854 1.22211 0.99329 0.86322 0.94625 1.22467 0.98515 0.99002 0.95167 1.21935 0.95026 0.97361 0.95287 1.22863 0.92831 1.04159 0.94409 1.24194 0.99509 1.04336 0.90855 1.32122 1.04023 0.64675 0.64125 1.93434 1.61905 1.46580 1.55919 1.93470 1.59040 1.49474 1.51961 1.23093 0.98582 0.97886 0.92835 1.21707 1.01668 0.93344 0.82403 1.21261 1.00657 0.92962 0.92349 1.22363 1.01007 0.97120 0.94821 1.22490 0.99449 0.96767 0.97337 1.22405 0.98903 0.98607 0.96475 1.22122 0.97947 0.97811 0.96456 0.89745 0.89079 0.91526 0.89780 0.90059 0.88560 0.89091 0.84100 0.84358 0.84440 0.84301 0.84199 0.87795 0.87996 0.91163 0.90445 0.90498 0.91421 0.91820 0.91891 0.92169 0.92448 0.92211 0.92035 0.92665 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.68 -22.68 17.69 -20.23 -0.36 -23.04 16 2 C 0.51 15.16 4.42 36.01 0.16 15.32 16 3 O -0.69 -21.73 17.07 -20.22 -0.35 -22.08 16 4 C -0.17 -4.09 1.41 -92.92 -0.13 -4.23 16 5 C 0.56 12.86 6.49 -10.99 -0.07 12.79 16 6 O -0.55 -13.40 14.94 5.55 0.08 -13.31 16 7 N -0.62 -11.74 3.33 -170.77 -0.57 -12.31 16 8 C 0.10 1.67 6.05 -2.87 -0.02 1.65 16 9 C -0.11 -1.24 6.34 -25.51 -0.16 -1.40 16 10 C -0.10 -0.98 0.92 -154.48 -0.14 -1.12 16 11 C -0.11 -0.83 6.91 -26.53 -0.18 -1.02 16 12 C -0.17 -1.27 3.38 -89.56 -0.30 -1.57 16 13 C 0.39 2.43 9.38 37.16 0.35 2.78 16 14 O -0.75 -13.29 17.78 -57.73 -1.03 -14.32 16 15 O -0.71 -11.65 16.98 -57.73 -0.98 -12.63 16 16 C -0.09 -0.71 6.96 -26.53 -0.18 -0.89 16 17 C 0.13 1.91 6.18 -2.99 -0.02 1.89 16 18 C -0.05 -1.18 2.05 -89.50 -0.18 -1.37 16 19 C -0.12 -2.33 5.76 -25.07 -0.14 -2.47 16 20 C -0.12 -1.95 6.91 -24.74 -0.17 -2.12 16 21 C -0.13 -1.96 6.83 -25.10 -0.17 -2.13 16 22 C -0.11 -1.99 5.07 -25.64 -0.13 -2.12 16 23 H 0.08 1.96 8.10 -51.93 -0.42 1.53 16 24 H 0.09 1.94 5.99 -51.93 -0.31 1.63 16 25 H 0.07 1.12 8.14 -51.93 -0.42 0.70 16 26 H 0.08 0.77 7.99 -51.93 -0.42 0.35 16 27 H 0.08 0.76 8.14 -51.93 -0.42 0.33 16 28 H 0.10 0.55 7.90 -51.93 -0.41 0.14 16 29 H 0.09 0.87 8.12 -51.93 -0.42 0.45 16 30 H 0.14 1.30 8.14 -51.93 -0.42 0.88 16 31 H 0.14 0.45 8.14 -51.93 -0.42 0.03 16 32 H 0.14 0.30 7.85 -51.92 -0.41 -0.11 16 33 H 0.32 5.14 8.90 45.56 0.41 5.55 16 34 H 0.32 4.88 8.90 45.56 0.41 5.29 16 35 H 0.10 1.10 8.13 -51.93 -0.42 0.68 16 36 H 0.10 0.54 8.01 -51.93 -0.42 0.12 16 37 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 38 H 0.08 1.20 8.00 -51.93 -0.42 0.78 16 39 H 0.08 1.92 8.07 -51.93 -0.42 1.50 16 40 H 0.07 1.41 7.84 -51.93 -0.41 1.01 16 41 H 0.06 1.35 8.14 -51.93 -0.42 0.92 16 42 H 0.06 0.94 8.14 -51.93 -0.42 0.52 16 43 H 0.06 0.84 8.14 -51.92 -0.42 0.41 16 44 H 0.06 0.78 8.14 -51.93 -0.42 0.35 16 45 H 0.06 0.88 8.14 -51.93 -0.42 0.46 16 46 H 0.06 1.16 8.14 -51.92 -0.42 0.74 16 47 H 0.05 1.07 6.91 -51.93 -0.36 0.71 16 LS Contribution 373.15 15.07 5.62 5.62 Total: -1.00 -44.84 373.15 -7.74 -52.59 By element: Atomic # 1 Polarization: 34.17 SS G_CDS: -8.66 Total: 25.50 kcal Atomic # 6 Polarization: 15.48 SS G_CDS: -1.51 Total: 13.97 kcal Atomic # 7 Polarization: -11.74 SS G_CDS: -0.57 Total: -12.31 kcal Atomic # 8 Polarization: -82.75 SS G_CDS: -2.63 Total: -85.38 kcal Total LS contribution 5.62 Total: 5.62 kcal Total: -44.84 -7.74 -52.59 kcal The number of atoms in the molecule is 47 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. REAL300009850861.mol2 48 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 -22.531 kcal (2) G-P(sol) polarization free energy of solvation -44.844 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -67.375 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.743 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.587 kcal (6) G-S(sol) free energy of system = (1) + (5) -75.118 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds