pyributicarb_CONF66_octanol

Title:	pyributicarb_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434453
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF66_octanol
S	-2.442108	1.918263	0.922183
O	-1.400052	0.045466	-0.618302
O	1.594042	-3.142328	0.651497
N	-2.290874	-0.712222	1.257586
N	-0.351763	-1.975196	0.943893
C	2.791974	2.656879	-0.546914
C	1.515543	2.174582	-1.227613
C	2.756928	4.186694	-0.448300
C	4.006312	2.224558	-1.378023
C	2.949701	2.088694	0.862418
C	0.600048	1.350746	-0.585257
C	1.234544	2.559743	-2.543198
C	-0.550745	0.934452	-1.240939
C	0.085685	2.133156	-3.186122
C	-0.828802	1.311257	-2.537344
C	-2.013008	0.376590	0.525735
C	-1.677556	-1.964890	0.982023
C	-3.143458	-0.596346	2.431020
C	-2.454177	-3.092803	0.814254
C	-1.788703	-4.297400	0.595563
C	0.263093	-3.113470	0.712951
C	-0.414287	-4.325822	0.535636
C	2.303428	-1.918308	0.780796
H	2.695682	4.660862	-1.429233
H	1.901339	4.526802	0.138595
H	3.661632	4.557899	0.038493
H	3.990973	2.646533	-2.383755
H	4.930677	2.556945	-0.900334
H	4.055116	1.137922	-1.474144
H	3.874138	2.461484	1.306949
H	2.132843	2.384695	1.523470
H	3.007559	0.997872	0.864929
H	0.770796	1.012035	0.427880
H	1.922936	3.201007	-3.079418
H	-0.106889	2.443825	-4.204934
H	-1.729006	0.970888	-3.032684
H	-3.263624	-1.578161	2.879129
H	-4.124401	-0.207542	2.163197
H	-2.695025	0.068675	3.168387
H	-3.533697	-3.042439	0.843519
H	-2.355222	-5.209053	0.458795
H	0.129954	-5.243508	0.358788
H	2.045749	-1.217757	-0.015307
H	3.357114	-2.175608	0.698644
H	2.127747	-1.444497	1.747618

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	1.648652
O2	C16	1.339470
O2	C13	1.378149
O3	C23	1.420624
O3	C21	1.332679
N4	C18	1.455086
N4	C17	1.421714
N4	C16	1.341017
N5	C17	1.326381
N5	C21	1.314173
C6	C8	1.533391
C6	C9	1.533708
C6	C7	1.524873
C6	C10	1.527720
C7	C11	1.389049
C7	C12	1.399312
C8	H26	1.092360
C8	H25	1.091857
C8	H24	1.091245
C9	H29	1.091970
C9	H27	1.090777
C9	H28	1.092300
C10	H31	1.091725
C10	H32	1.092358
C10	H30	1.091405
C11	H33	1.081816
C11	C13	1.388360
C12	H34	1.082883
C12	C14	1.383909
C13	C15	1.378392
C14	H35	1.082395
C14	C15	1.390222
C15	H36	1.082395
C17	C19	1.379665
C18	H39	1.089521
C18	H38	1.088645
C18	H37	1.085911
C19	H40	1.081090
C19	C20	1.393462
C20	C22	1.376015
C20	H41	1.082017
C21	C22	1.400029
C22	H42	1.081490
C23	H45	1.090920
C23	H44	1.087753
C23	H43	1.091307

Solvation input


CPCM Dielectric	-0.02410942Eh
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	-1357.41591107	Eh
Nuclear Repulsion	2124.54819026	Eh
Electronic Energy	-3481.96410133	Eh
One Electron Energy	-6077.01075148	Eh
Two Electron Energy	2595.04665016	Eh
Potential Energy	-2709.90806018	Eh
Kinetic Energy	1352.49214911	Eh
Virial Ratio	2.00364051
Dispersion correction	-0.023791190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.79138	-22.24860	0.54278
y	11.29414	-13.17924	-1.88511
z	0.35764	-0.17597	0.18166
μ [Debye]			5.00756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41591107	Eh
Final Single Point Energy	-1357.43970226
CPCM Dielectric	-0.02410942	Eh
Nuclear Repulsion	2124.54819026	Eh
Dispersion correction	-0.023791190	Eh

Report data

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