pyributicarb_CONF9_octanol

Title:	pyributicarb_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299759
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF9_octanol
S	-1.886885	0.018750	-1.918483
O	0.260539	-0.167204	-0.391997
O	2.190136	5.005823	1.175475
N	-0.068870	1.838886	-1.278210
N	1.117770	3.370768	-0.012380
C	-2.254578	-3.859322	1.730143
C	-1.164114	-3.322974	0.808839
C	-3.003132	-2.741055	2.452880
C	-1.632120	-4.784293	2.783077
C	-3.264903	-4.648955	0.888591
C	-0.945223	-1.961585	0.628464
C	-0.361518	-4.213168	0.087794
C	0.027567	-1.523706	-0.256206
C	0.617965	-3.760602	-0.779131
C	0.820837	-2.399192	-0.967060
C	-0.520788	0.576188	-1.182355
C	1.175460	2.265785	-0.743203
C	-0.896128	2.837589	-1.942356
C	2.358413	1.613178	-1.035767
C	3.527147	2.145269	-0.499651
C	2.233143	3.878351	0.465114
C	3.485396	3.291010	0.263623
C	0.933865	5.640845	1.356913
H	-3.769552	-3.170621	3.100156
H	-2.343379	-2.143203	3.084626
H	-3.508645	-2.066703	1.758901
H	-0.903641	-4.252658	3.398023
H	-2.404519	-5.175992	3.448213
H	-1.125730	-5.640713	2.335802
H	-3.724213	-4.017050	0.125907
H	-2.803645	-5.497866	0.381514
H	-4.064524	-5.040939	1.521007
H	-1.529726	-1.224277	1.161412
H	-0.500849	-5.281023	0.201692
H	1.228293	-4.471434	-1.321149
H	1.578566	-2.033726	-1.648329
H	-0.370007	3.786364	-1.945720
H	-1.845772	2.966031	-1.426201
H	-1.094807	2.542370	-2.970623
H	2.386203	0.740906	-1.671975
H	4.475885	1.665776	-0.701477
H	4.379820	3.734187	0.679466
H	0.477634	5.924081	0.407306
H	1.136625	6.538745	1.934414
H	0.234487	5.013207	1.909120

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.648891
O2	C13	1.383045
O2	C16	1.337075
O3	C23	1.419292
O3	C21	1.333287
N4	C18	1.457002
N4	C17	1.420152
N4	C16	1.344554
N5	C17	1.326053
N5	C21	1.315180
C6	C10	1.533782
C6	C9	1.533524
C6	C8	1.527483
C6	C7	1.524986
C7	C12	1.398754
C7	C11	1.390622
C8	H26	1.091742
C8	H25	1.091698
C8	H24	1.091280
C9	H28	1.091986
C9	H27	1.091548
C9	H29	1.090844
C10	H32	1.092243
C10	H30	1.091768
C10	H31	1.091117
C11	C13	1.385893
C11	H33	1.081342
C12	C14	1.384111
C12	H34	1.082913
C13	C15	1.378792
C14	C15	1.389213
C14	H35	1.082389
C15	H36	1.082518
C17	C19	1.382341
C18	H38	1.088456
C18	H39	1.088100
C18	H37	1.084891
C19	C20	1.391575
C19	H40	1.079996
C20	C22	1.377335
C20	H41	1.082013
C21	C22	1.397750
C22	H42	1.081354
C23	H43	1.090928
C23	H45	1.089950
C23	H44	1.086666

Solvation input


CPCM Dielectric	-0.02230498Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41688145	Eh
Nuclear Repulsion	2043.92766077	Eh
Electronic Energy	-3401.34454221	Eh
One Electron Energy	-5915.67162478	Eh
Two Electron Energy	2514.32708256	Eh
Potential Energy	-2709.91390969	Eh
Kinetic Energy	1352.49702824	Eh
Virial Ratio	2.00363761
Dispersion correction	-0.021371401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67760	14.00458	1.32698
y	-16.07387	16.54179	0.46792
z	13.24724	-12.72348	0.52377
μ [Debye]			3.81621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41688145	Eh
CPCM Dielectric	-0.02230498	Eh
Nuclear Repulsion	2043.92766077	Eh
Dispersion correction	-0.021371401	Eh

Report data

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