Wall clock time and date at job start Thu Jan 16 2020 23:33:08 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.52996 * 1 3 3 N 1.46905 * 109.46784 * 2 1 4 4 H 1.00904 * 109.47047 * 174.99946 * 3 2 1 5 5 H 1.00897 * 109.47196 * 54.99734 * 3 2 1 6 6 C 1.46902 * 109.47071 * 294.99666 * 3 2 1 7 7 C 1.50696 * 109.47055 * 179.97438 * 6 3 2 8 8 C 1.38372 * 119.87624 * 90.00103 * 7 6 3 9 9 C 1.37974 * 120.12217 * 179.97438 * 8 7 6 10 10 C 1.39386 * 119.87591 * 0.02562 * 9 8 7 11 Xx 1.57007 * 120.11998 * 179.97438 * 10 9 8 12 11 O 1.41999 * 120.00120 * 0.02562 * 11 10 9 13 12 O 1.42000 * 119.99657 * 179.97438 * 11 10 9 14 13 C 1.39393 * 119.76082 * 0.25305 * 10 9 8 15 14 C 1.37972 * 119.86946 * 359.46997 * 14 10 9 16 15 C 1.53001 * 109.47409 * 119.99428 * 2 1 3 17 16 C 1.53007 * 109.46894 * 65.00004 * 16 2 1 18 17 C 1.50698 * 109.47168 * 175.00182 * 17 16 2 19 18 C 1.38241 * 119.99914 * 269.73189 * 18 17 16 20 19 C 1.38227 * 119.99687 * 179.76511 * 19 18 17 21 20 C 1.38236 * 120.00184 * 0.50722 * 20 19 18 22 21 C 1.38230 * 119.99846 * 359.74723 * 21 20 19 23 22 C 1.38228 * 120.00341 * 359.97438 * 22 21 20 24 23 C 1.50706 * 109.47185 * 305.00892 * 16 2 1 25 24 O 1.21921 * 120.00061 * 149.99945 * 24 16 2 26 25 O 1.21916 * 119.99646 * 329.99121 * 24 16 2 27 26 H 1.09003 * 109.47480 * 60.00598 * 1 2 3 28 27 H 1.09001 * 109.46859 * 180.02562 * 1 2 3 29 28 H 1.09004 * 109.47385 * 300.00122 * 1 2 3 30 29 H 1.08995 * 109.47953 * 240.00017 * 2 1 3 31 30 H 1.09000 * 109.46885 * 60.00194 * 6 3 2 32 31 H 1.08999 * 109.46920 * 300.00556 * 6 3 2 33 32 H 1.07999 * 119.94101 * 0.02562 * 8 7 6 34 33 H 1.08002 * 120.06104 * 179.97438 * 9 8 7 35 34 H 0.96692 * 114.00189 * 180.02562 * 12 11 10 36 35 H 0.96708 * 113.99780 * 179.97438 * 13 11 10 37 36 H 1.07997 * 120.06280 * 179.74775 * 14 10 9 38 37 H 1.08003 * 119.93938 * 180.28210 * 15 14 10 39 38 H 1.08996 * 109.47248 * 185.00428 * 16 2 1 40 39 H 1.08999 * 109.47412 * 295.00275 * 17 16 2 41 40 H 1.09005 * 109.46584 * 55.00503 * 17 16 2 42 41 H 1.08003 * 119.99610 * 0.02562 * 19 18 17 43 42 H 1.08003 * 120.00067 * 180.22627 * 20 19 18 44 43 H 1.08003 * 119.99718 * 179.72143 * 21 20 19 45 44 H 1.08005 * 120.00030 * 179.97438 * 22 21 20 46 45 H 1.07993 * 120.00415 * 179.97438 * 23 22 21 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 7 2.0196 1.3851 0.0000 4 1 3.0252 1.3863 0.0829 5 1 1.6172 1.8840 0.7792 6 6 1.6310 2.0418 -1.2553 7 6 2.1327 3.4628 -1.2550 8 6 3.3876 3.7508 -1.7617 9 6 3.8518 5.0501 -1.7645 10 6 3.0542 6.0734 -1.2550 11 8 4.8642 7.8524 -1.7747 12 8 2.7620 8.5944 -0.7356 13 6 1.7932 5.7768 -0.7405 14 6 1.3368 4.4747 -0.7480 15 6 2.0400 -0.7211 1.2493 16 6 1.6353 -2.1954 1.1881 17 6 2.2410 -2.9315 2.3553 18 6 3.4889 -3.5136 2.2330 19 6 4.0465 -4.1846 3.3051 20 6 3.3519 -4.2825 4.4963 21 6 2.1019 -3.7049 4.6169 22 6 1.5466 -3.0290 3.5466 23 6 1.4390 -0.0858 2.4766 24 8 1.2405 -0.7566 3.4752 25 8 1.1515 1.0989 2.4710 26 1 -0.3634 0.5137 -0.8900 27 1 -0.3633 -1.0277 0.0005 28 1 -0.3634 0.5139 0.8900 29 1 1.8934 -0.5138 -0.8899 30 1 0.5446 2.0404 -1.3448 31 1 2.0656 1.5027 -2.0970 32 1 4.0046 2.9572 -2.1566 33 1 4.8317 5.2737 -2.1599 34 1 5.0982 8.7896 -1.7314 35 1 3.1688 9.4708 -0.7778 36 1 1.1728 6.5653 -0.3408 37 1 0.3580 4.2443 -0.3538 38 1 3.1263 -0.6441 1.2952 39 1 0.5491 -2.2761 1.2318 40 1 1.9950 -2.6325 0.2566 41 1 4.0298 -3.4405 1.3010 42 1 5.0230 -4.6363 3.2108 43 1 3.7858 -4.8107 5.3325 44 1 1.5590 -3.7818 5.5474 45 1 0.5698 -2.5781 3.6407 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=WATER REAL300018090497.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:33:08 Heat of formation + Delta-G solvation = 88.521355 kcal Electronic energy + Delta-G solvation = -28135.750911 eV Core-core repulsion = 24049.056134 eV Total energy + Delta-G solvation = -4086.694777 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.173 amu Computer time = 1.17 seconds Orbital eigenvalues (eV) -42.30399 -40.90326 -39.85776 -38.85864 -35.53430 -34.97562 -33.32314 -33.11185 -32.94277 -32.61948 -31.61366 -31.51971 -29.35977 -27.38349 -25.48089 -24.43399 -23.40222 -23.20273 -22.77565 -22.08686 -19.82284 -19.50795 -18.29686 -17.86934 -17.13425 -17.02237 -16.76275 -16.50143 -16.24435 -15.96016 -15.66789 -15.56150 -15.49085 -15.33277 -15.28358 -15.01214 -14.62506 -14.43646 -14.07635 -13.85692 -13.81764 -13.45864 -13.39556 -13.23924 -12.91958 -12.69286 -12.45727 -12.31600 -12.06935 -11.67545 -11.57905 -11.40955 -11.30660 -10.88062 -10.78460 -10.33253 -10.31037 -10.02099 -9.59082 -9.51388 -8.95337 -6.69285 -2.90731 -0.92986 -0.42110 0.60637 0.78012 1.26748 1.93590 2.69571 2.72901 2.97015 3.07750 3.11593 3.23876 3.28093 3.45934 3.51048 3.58764 3.85827 3.94760 4.06199 4.16392 4.18512 4.22957 4.30159 4.32402 4.37500 4.44926 4.47957 4.51152 4.52536 4.55900 4.68223 4.71638 4.78666 4.82403 4.86824 4.89726 4.96600 5.03422 5.06648 5.16845 5.37255 5.40174 5.49115 5.72202 5.83872 6.01157 6.27831 6.36055 6.45977 8.20692 8.47266 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.193 4.193 2 C 0.077 3.923 3 N -0.504 5.504 4 H 0.434 0.566 5 H 0.429 0.571 6 C 0.046 3.954 7 C -0.108 4.108 8 C -0.011 4.011 9 C -0.114 4.114 10 C 0.328 3.672 11 O -0.742 6.742 12 O -0.754 6.754 13 C -0.123 4.123 14 C -0.028 4.028 15 C -0.165 4.165 16 C -0.049 4.049 17 C -0.100 4.100 18 C -0.118 4.118 19 C -0.153 4.153 20 C -0.136 4.136 21 C -0.174 4.174 22 C -0.052 4.052 23 C 0.469 3.531 24 O -0.702 6.702 25 O -0.724 6.724 26 H 0.120 0.880 27 H 0.081 0.919 28 H 0.047 0.953 29 H 0.195 0.805 30 H 0.162 0.838 31 H 0.201 0.799 32 H 0.238 0.762 33 H 0.178 0.822 34 H 0.335 0.665 35 H 0.333 0.667 36 H 0.165 0.835 37 H 0.206 0.794 38 H 0.108 0.892 39 H 0.059 0.941 40 H 0.118 0.882 41 H 0.155 0.845 42 H 0.137 0.863 43 H 0.123 0.877 44 H 0.104 0.896 45 H 0.102 0.898 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.730 -6.659 -18.944 20.094 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 -0.250 4.250 2 C -0.026 4.026 3 N -0.010 5.010 4 H 0.267 0.733 5 H 0.274 0.726 6 C -0.075 4.075 7 C -0.108 4.108 8 C -0.028 4.028 9 C -0.132 4.132 10 C 0.322 3.678 11 O -0.574 6.574 12 O -0.585 6.585 13 C -0.140 4.140 14 C -0.045 4.045 15 C -0.185 4.185 16 C -0.087 4.087 17 C -0.100 4.100 18 C -0.135 4.135 19 C -0.171 4.171 20 C -0.154 4.154 21 C -0.192 4.192 22 C -0.070 4.070 23 C 0.308 3.692 24 O -0.616 6.616 25 O -0.643 6.643 26 H 0.138 0.862 27 H 0.099 0.901 28 H 0.066 0.934 29 H 0.212 0.788 30 H 0.180 0.820 31 H 0.218 0.782 32 H 0.254 0.746 33 H 0.195 0.805 34 H 0.170 0.830 35 H 0.168 0.832 36 H 0.182 0.818 37 H 0.223 0.777 38 H 0.126 0.874 39 H 0.078 0.922 40 H 0.136 0.864 41 H 0.173 0.827 42 H 0.155 0.845 43 H 0.141 0.859 44 H 0.122 0.878 45 H 0.120 0.880 Dipole moment (debyes) X Y Z Total from point charges -0.166 -8.098 -18.763 20.437 hybrid contribution 0.918 3.389 1.614 3.865 sum 0.753 -4.708 -17.150 17.800 Atomic orbital electron populations 1.22522 0.92163 1.05637 1.04696 1.22885 0.98141 0.79775 1.01777 1.44845 1.20934 1.16120 1.19060 0.73305 0.72602 1.22830 1.08841 0.87751 0.88046 1.20434 0.94465 0.96482 0.99446 1.21988 0.95172 0.90634 0.95035 1.22197 1.03730 0.87338 0.99893 1.29138 0.91552 0.39864 1.07244 1.93365 1.49811 1.24900 1.89305 1.93392 1.47061 1.28487 1.89598 1.22003 0.92489 0.99226 1.00284 1.21808 1.02460 0.84732 0.95530 1.22513 1.03047 0.96777 0.96193 1.20349 1.00137 0.91869 0.96300 1.19975 0.95226 0.98759 0.96054 1.21332 0.94822 0.97734 0.99647 1.21340 1.00736 1.01480 0.93539 1.21299 0.94875 1.00368 0.98900 1.21290 0.97514 1.01027 0.99355 1.21205 1.00718 0.91695 0.93404 1.19214 0.77400 0.85214 0.87375 1.90768 1.63417 1.67542 1.39885 1.90317 1.65261 1.21819 1.86910 0.86163 0.90057 0.93423 0.78793 0.82038 0.78167 0.74591 0.80534 0.83038 0.83244 0.81787 0.77707 0.87373 0.92235 0.86362 0.82743 0.84488 0.85893 0.87798 0.87969 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 -0.19 3.77 8.38 71.98 0.60 4.37 16 2 C 0.08 -1.98 2.21 44.91 0.10 -1.89 16 3 N -0.50 16.45 1.52 -495.58 -0.75 15.69 16 4 H 0.43 -16.64 8.59 -89.69 -0.77 -17.41 16 5 H 0.43 -9.77 5.65 -89.70 -0.51 -10.28 16 6 C 0.05 -1.89 5.22 85.56 0.45 -1.44 16 7 C -0.11 3.55 5.36 -19.80 -0.11 3.45 16 8 C -0.01 0.35 9.68 22.24 0.22 0.57 16 9 C -0.11 1.89 9.75 22.48 0.22 2.11 16 10 C 0.33 -1.68 9.80 22.82 0.22 -1.45 16 11 O -0.74 -13.37 17.25 -127.47 -2.20 -15.56 16 12 O -0.75 -15.08 17.25 -127.47 -2.20 -17.27 16 13 C -0.12 1.50 9.75 22.48 0.22 1.72 16 14 C -0.03 0.69 9.68 22.24 0.22 0.91 16 15 C -0.16 1.31 2.22 -11.54 -0.03 1.29 16 16 C -0.05 0.21 4.40 29.85 0.13 0.34 16 17 C -0.10 -0.70 4.73 -19.86 -0.09 -0.80 16 18 C -0.12 -0.37 9.70 22.27 0.22 -0.15 16 19 C -0.15 -1.00 10.05 22.27 0.22 -0.77 16 20 C -0.14 -1.55 10.05 22.27 0.22 -1.32 16 21 C -0.17 -2.80 10.05 22.27 0.22 -2.57 16 22 C -0.05 -0.85 7.10 22.27 0.16 -0.70 16 23 C 0.47 5.77 6.58 71.24 0.47 6.24 16 24 O -0.70 -18.60 12.18 19.05 0.23 -18.37 16 25 O -0.72 -9.54 13.53 19.07 0.26 -9.28 16 26 H 0.12 -3.61 6.40 -2.39 -0.02 -3.62 16 27 H 0.08 -1.26 6.68 -2.39 -0.02 -1.28 16 28 H 0.05 -0.35 6.25 -2.39 -0.01 -0.36 16 29 H 0.20 -7.45 8.09 -2.39 -0.02 -7.47 16 30 H 0.16 -6.87 6.22 -2.39 -0.01 -6.88 16 31 H 0.20 -10.21 8.05 -2.39 -0.02 -10.23 16 32 H 0.24 -10.06 8.06 -2.91 -0.02 -10.08 16 33 H 0.18 -2.42 7.77 -2.91 -0.02 -2.44 16 34 H 0.33 5.22 8.90 -74.06 -0.66 4.56 16 35 H 0.33 5.70 8.90 -74.05 -0.66 5.04 16 36 H 0.16 -1.20 7.77 -2.91 -0.02 -1.22 16 37 H 0.21 -6.17 8.06 -2.91 -0.02 -6.19 16 38 H 0.11 -1.23 8.13 -2.39 -0.02 -1.25 16 39 H 0.06 -0.04 6.76 -2.39 -0.02 -0.06 16 40 H 0.12 -1.73 8.08 -2.38 -0.02 -1.75 16 41 H 0.15 -0.96 8.06 -2.91 -0.02 -0.99 16 42 H 0.14 0.15 8.06 -2.91 -0.02 0.13 16 43 H 0.12 0.95 8.06 -2.91 -0.02 0.93 16 44 H 0.10 1.63 8.06 -2.91 -0.02 1.60 16 45 H 0.10 2.23 6.48 -2.91 -0.02 2.22 16 Total: 0.00 -98.00 363.50 -3.95 -101.95 By element: Atomic # 1 Polarization: -64.09 SS G_CDS: -2.95 Total: -67.05 kcal Atomic # 6 Polarization: 6.23 SS G_CDS: 3.66 Total: 9.89 kcal Atomic # 7 Polarization: 16.45 SS G_CDS: -0.75 Total: 15.69 kcal Atomic # 8 Polarization: -56.58 SS G_CDS: -3.91 Total: -60.49 kcal Total: -98.00 -3.95 -101.95 kcal The number of atoms in the molecule is 45 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. REAL300018090497.mol2 46 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 190.475 kcal (2) G-P(sol) polarization free energy of solvation -98.000 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 92.475 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.954 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.954 kcal (6) G-S(sol) free energy of system = (1) + (5) 88.521 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.17 seconds