Wall clock time and date at job start Mon Jan 13 2020 22:50:27 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 1.22599 * 1 3 3 O 1.22602 * 119.99465 * 2 1 4 4 C 1.40887 * 120.00289 * 179.97438 * 2 1 3 5 5 C 1.35942 * 120.00232 * 0.02562 * 4 2 1 6 6 C 1.41493 * 120.00307 * 179.97438 * 5 4 2 7 7 C 1.36627 * 125.69881 * 180.31072 * 6 5 4 8 8 C 1.41580 * 106.59148 * 180.10378 * 7 6 5 9 9 C 1.47506 * 126.74918 * 179.87351 * 8 7 6 10 10 O 1.21597 * 120.00109 * 5.44772 * 9 8 7 11 11 N 1.34777 * 120.00097 * 185.44735 * 9 8 7 12 12 C 1.47534 * 125.65914 * 175.39904 * 11 9 8 13 13 C 1.55127 * 104.99944 * 203.95018 * 12 11 9 14 14 C 1.54013 * 101.44937 * 324.28656 * 13 12 11 15 15 C 1.52493 * 115.84049 * 163.34045 * 14 13 12 16 16 C 1.54016 * 86.68143 * 93.33970 * 15 14 13 17 17 C 1.52999 * 113.64324 * 139.08953 * 16 15 14 18 Xx 1.57004 * 109.47007 * 87.20939 * 17 16 15 19 18 O 1.42008 * 119.99811 * 150.00166 * 18 17 16 20 19 O 1.41999 * 120.00108 * 330.00224 * 18 17 16 21 20 C 1.52509 * 115.79124 * 264.87836 * 14 13 12 22 21 C 1.47333 * 125.65922 * 355.43026 * 11 9 8 23 22 C 1.37923 * 106.49909 * 359.61210 * 8 7 6 24 23 O 1.33563 * 108.42139 * 0.24164 * 23 8 7 25 24 H 1.08000 * 120.00140 * 180.02562 * 4 2 1 26 25 H 1.08002 * 119.99864 * 359.97438 * 5 4 2 27 26 H 1.08001 * 126.70326 * 359.95248 * 7 6 5 28 27 H 1.08992 * 110.33937 * 322.83834 * 12 11 9 29 28 H 1.09004 * 110.33128 * 85.07479 * 12 11 9 30 29 H 1.09001 * 111.03123 * 82.29892 * 13 12 11 31 30 H 1.09000 * 111.03801 * 206.18724 * 13 12 11 32 31 H 1.09006 * 113.68004 * 207.79083 * 15 14 13 33 32 H 1.09003 * 113.67856 * 338.89421 * 15 14 13 34 33 H 1.08997 * 113.57635 * 269.85623 * 16 15 14 35 34 H 1.09004 * 109.47543 * 207.21159 * 17 16 15 36 35 H 1.09005 * 109.47322 * 327.21271 * 17 16 15 37 36 H 0.96698 * 113.99802 * 180.02562 * 19 18 17 38 37 H 0.96700 * 113.99870 * 179.97438 * 20 18 17 39 38 H 1.09001 * 113.67561 * 21.05952 * 21 14 13 40 39 H 1.08990 * 113.68188 * 152.16439 * 21 14 13 41 40 H 1.09003 * 109.97724 * 297.37214 * 22 11 9 42 41 H 1.08997 * 109.97718 * 58.61265 * 22 11 9 43 42 H 1.08001 * 125.78791 * 180.28318 * 23 8 7 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 1.2260 0.0000 0.0000 3 8 1.8389 1.0618 0.0000 4 6 1.9305 -1.2201 0.0005 5 6 1.2509 -2.3974 0.0005 6 6 1.9584 -3.6228 0.0005 7 6 1.3962 -4.8680 -0.0055 8 6 2.4665 -5.7948 -0.0005 9 6 2.3599 -7.2660 -0.0015 10 8 1.2710 -7.7967 -0.1069 11 7 3.4696 -8.0221 0.1146 12 6 3.5005 -9.4931 0.2240 13 6 4.8429 -9.8149 0.9317 14 6 5.7659 -8.7312 0.3438 15 6 7.0685 -8.4868 1.0982 16 6 7.7129 -9.4997 0.1334 17 6 9.1084 -9.0914 -0.3428 18 8 11.4875 -9.9380 0.2353 19 8 9.8468 -9.7325 2.0561 20 6 6.5944 -9.1502 -0.8661 21 6 4.8530 -7.5168 0.1538 22 6 3.6283 -5.0515 -0.0006 23 8 3.3009 -3.7566 0.0000 24 1 3.0105 -1.2201 0.0010 25 1 0.1709 -2.3975 0.0005 26 1 0.3414 -5.1000 -0.0103 27 1 2.6618 -9.8460 0.8239 28 1 3.4762 -9.9471 -0.7667 29 1 4.7513 -9.7059 2.0124 30 1 5.1939 -10.8130 0.6698 31 1 7.4536 -7.4728 0.9898 32 1 7.0440 -8.8239 2.1345 33 1 7.6724 -10.5287 0.4906 34 1 9.3016 -9.5310 -1.3213 35 1 9.1643 -8.0052 -0.4150 36 1 12.0774 -10.2437 0.9379 37 1 10.5716 -10.0551 2.6090 38 1 6.1925 -10.0153 -1.3934 39 1 6.8448 -8.3248 -1.5323 40 1 5.0925 -7.0139 -0.7832 41 1 4.9736 -6.8260 0.9883 42 1 4.6324 -5.4491 -0.0018 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 REAL300009850868.mol2 43 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 22:50:27 Heat of formation + Delta-G solvation = -10.485690 kcal Electronic energy + Delta-G solvation = -28243.167427 eV Core-core repulsion = 23812.234497 eV Total energy + Delta-G solvation = -4430.932930 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.149 amu Computer time = 1.01 seconds Orbital eigenvalues (eV) -42.62354 -41.64622 -39.34712 -37.38155 -36.58126 -33.49380 -33.21855 -32.18129 -32.01972 -31.58387 -31.38844 -30.37127 -28.33692 -27.47625 -26.96548 -24.66582 -23.50286 -22.23877 -21.85704 -20.77688 -19.80310 -19.16505 -17.58278 -17.08659 -16.81428 -16.63842 -16.41760 -16.09397 -15.63650 -15.35479 -14.99802 -14.72653 -14.57608 -14.30084 -14.15614 -13.95347 -13.85849 -13.50244 -13.39353 -13.06167 -12.92068 -12.88290 -12.82247 -12.69867 -12.46660 -12.20168 -11.94592 -11.47788 -11.41106 -11.24622 -11.11984 -10.25903 -10.16601 -10.13494 -10.03909 -9.69107 -9.12733 -9.00844 -7.74877 -7.58030 -7.48187 -7.41359 -5.39172 -1.80495 1.06067 1.55662 2.44394 2.93938 2.99563 3.02673 3.12650 3.24044 3.38960 3.49211 3.54254 3.66325 3.87408 4.03796 4.24125 4.43473 4.45052 4.57446 4.62799 4.64155 4.68093 4.81783 4.94903 4.99202 5.03686 5.09539 5.24000 5.27180 5.38728 5.43523 5.52757 5.78044 5.78515 5.97892 5.98832 6.08364 6.39283 6.63752 6.94815 7.05447 7.30029 7.36019 7.42672 7.61302 7.90494 10.37549 10.74158 Molecular weight = 321.15amu Principal moments of inertia in cm(-1) A = 0.015352 B = 0.002589 C = 0.002278 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1823.417207 B =10811.779114 C =12291.014150 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.496 3.504 3 O -0.693 6.693 4 C -0.133 4.133 5 C -0.112 4.112 6 C 0.056 3.944 7 C -0.163 4.163 8 C -0.222 4.222 9 C 0.608 3.392 10 O -0.530 6.530 11 N -0.620 5.620 12 C 0.109 3.891 13 C -0.112 4.112 14 C -0.094 4.094 15 C -0.110 4.110 16 C -0.167 4.167 17 C 0.387 3.613 18 O -0.738 6.738 19 O -0.709 6.709 20 C -0.092 4.092 21 C 0.104 3.896 22 C -0.021 4.021 23 O -0.157 6.157 24 H 0.104 0.896 25 H 0.157 0.843 26 H 0.160 0.840 27 H 0.083 0.917 28 H 0.070 0.930 29 H 0.088 0.912 30 H 0.091 0.909 31 H 0.098 0.902 32 H 0.095 0.905 33 H 0.142 0.858 34 H 0.138 0.862 35 H 0.138 0.862 36 H 0.327 0.673 37 H 0.327 0.673 38 H 0.102 0.898 39 H 0.103 0.897 40 H 0.079 0.921 41 H 0.085 0.915 42 H 0.212 0.788 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.218 -28.698 -2.305 32.565 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 -0.607 6.607 2 C 0.335 3.665 3 O -0.611 6.611 4 C -0.153 4.153 5 C -0.130 4.130 6 C 0.007 3.993 7 C -0.182 4.182 8 C -0.227 4.227 9 C 0.399 3.601 10 O -0.407 6.407 11 N -0.356 5.356 12 C -0.013 4.013 13 C -0.149 4.149 14 C -0.095 4.095 15 C -0.148 4.148 16 C -0.185 4.185 17 C 0.344 3.656 18 O -0.568 6.568 19 O -0.539 6.539 20 C -0.129 4.129 21 C -0.019 4.019 22 C -0.092 4.092 23 O -0.051 6.051 24 H 0.123 0.877 25 H 0.174 0.826 26 H 0.178 0.822 27 H 0.101 0.899 28 H 0.089 0.911 29 H 0.107 0.893 30 H 0.109 0.891 31 H 0.117 0.883 32 H 0.113 0.887 33 H 0.159 0.841 34 H 0.156 0.844 35 H 0.156 0.844 36 H 0.161 0.839 37 H 0.162 0.838 38 H 0.120 0.880 39 H 0.121 0.879 40 H 0.097 0.903 41 H 0.103 0.897 42 H 0.228 0.772 Dipole moment (debyes) X Y Z Total from point charges 13.460 -27.809 -3.380 31.079 hybrid contribution 1.600 -1.049 1.139 2.227 sum 15.060 -28.858 -2.241 32.628 Atomic orbital electron populations 1.90804 1.17530 1.91125 1.61221 1.15588 0.86595 0.86186 0.78154 1.90813 1.73901 1.35121 1.61229 1.24712 1.00526 0.97920 0.92186 1.20770 0.99799 0.87585 1.04840 1.20030 0.78928 0.96066 1.04240 1.21774 1.00134 0.89655 1.06659 1.20342 0.94341 0.93177 1.14803 1.17034 0.82443 0.85080 0.75545 1.90799 1.26282 1.73904 1.49738 1.48307 1.05454 1.07334 1.74482 1.22257 0.98193 0.80060 1.00779 1.22597 0.93202 0.97952 1.01191 1.21965 0.94292 0.96577 0.96617 1.22992 0.92296 0.98932 1.00544 1.23989 0.88286 1.05449 1.00789 1.31969 0.65382 0.96849 0.71421 1.93409 1.40313 1.91509 1.31581 1.93428 1.33330 1.91242 1.35890 1.23156 0.90378 1.03625 0.95742 1.22181 0.81301 0.96107 1.02311 1.25343 0.99441 0.80591 1.03798 1.84028 1.24932 1.26791 1.69309 0.87745 0.82563 0.82202 0.89874 0.91142 0.89317 0.89085 0.88318 0.88661 0.84071 0.84396 0.84366 0.83876 0.83843 0.87996 0.87882 0.90313 0.89717 0.77164 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.69 -24.44 17.00 -20.80 -0.35 -24.80 16 2 C 0.50 16.47 7.79 31.73 0.25 16.72 16 3 O -0.69 -25.21 17.99 -20.80 -0.37 -25.59 16 4 C -0.13 -3.46 9.49 -39.40 -0.37 -3.83 16 5 C -0.11 -2.47 9.37 -39.17 -0.37 -2.84 16 6 C 0.06 1.03 6.77 -38.92 -0.26 0.77 16 7 C -0.16 -2.68 10.64 -38.89 -0.41 -3.10 16 8 C -0.22 -3.07 6.12 -104.96 -0.64 -3.72 16 9 C 0.61 7.95 7.84 -12.48 -0.10 7.85 16 10 O -0.53 -8.91 17.23 5.28 0.09 -8.82 16 11 N -0.62 -5.08 3.34 -172.03 -0.57 -5.66 16 12 C 0.11 0.64 6.90 -2.35 -0.02 0.62 16 13 C -0.11 -0.30 6.26 -25.08 -0.16 -0.46 16 14 C -0.09 -0.15 0.94 -154.46 -0.14 -0.29 16 15 C -0.11 -0.19 6.86 -26.46 -0.18 -0.37 16 16 C -0.17 -0.05 3.34 -89.59 -0.30 -0.35 16 17 C 0.39 0.32 9.38 37.16 0.35 0.67 16 18 O -0.74 -10.25 17.78 -57.73 -1.03 -11.27 16 19 O -0.71 -8.67 16.99 -57.73 -0.98 -9.65 16 20 C -0.09 0.11 6.88 -26.45 -0.18 -0.07 16 21 C 0.10 0.42 4.50 -3.53 -0.02 0.41 16 22 C -0.02 -0.24 10.65 30.62 0.33 0.09 16 23 O -0.16 -2.52 10.10 5.93 0.06 -2.46 16 24 H 0.10 2.48 7.70 -52.49 -0.40 2.08 16 25 H 0.16 3.53 7.45 -52.49 -0.39 3.14 16 26 H 0.16 2.54 8.06 -52.49 -0.42 2.12 16 27 H 0.08 0.61 8.09 -51.93 -0.42 0.19 16 28 H 0.07 0.36 8.14 -51.93 -0.42 -0.07 16 29 H 0.09 0.31 8.14 -51.93 -0.42 -0.11 16 30 H 0.09 0.09 8.06 -51.93 -0.42 -0.33 16 31 H 0.10 0.06 7.90 -51.93 -0.41 -0.35 16 32 H 0.09 0.38 8.12 -51.93 -0.42 -0.05 16 33 H 0.14 0.20 8.14 -51.93 -0.42 -0.22 16 34 H 0.14 -0.32 8.14 -51.93 -0.42 -0.75 16 35 H 0.14 -0.34 7.85 -51.93 -0.41 -0.75 16 36 H 0.33 4.02 8.90 45.56 0.41 4.43 16 37 H 0.33 3.72 8.90 45.56 0.41 4.12 16 38 H 0.10 -0.17 8.12 -51.93 -0.42 -0.59 16 39 H 0.10 -0.32 7.97 -51.93 -0.41 -0.73 16 40 H 0.08 0.21 6.91 -51.93 -0.36 -0.15 16 41 H 0.08 0.35 6.66 -51.93 -0.35 0.00 16 42 H 0.21 1.33 4.47 -52.49 -0.23 1.10 16 LS Contribution 361.90 15.07 5.45 5.45 Total: -1.00 -51.68 361.90 -5.89 -57.57 By element: Atomic # 1 Polarization: 19.04 SS G_CDS: -5.95 Total: 13.09 kcal Atomic # 6 Polarization: 14.35 SS G_CDS: -2.23 Total: 12.12 kcal Atomic # 7 Polarization: -5.08 SS G_CDS: -0.57 Total: -5.66 kcal Atomic # 8 Polarization: -79.99 SS G_CDS: -2.58 Total: -82.58 kcal Total LS contribution 5.45 Total: 5.45 kcal Total: -51.68 -5.89 -57.57 kcal The number of atoms in the molecule is 42 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. REAL300009850868.mol2 43 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 47.088 kcal (2) G-P(sol) polarization free energy of solvation -51.683 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -4.595 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.890 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.573 kcal (6) G-S(sol) free energy of system = (1) + (5) -10.486 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.02 seconds