pyributicarb_CONF100_octanol

Title:	pyributicarb_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378961
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_CONF100_octanol
S	2.789017	-1.466948	0.350576
O	0.593790	-0.205692	-0.389707
O	-0.709182	4.036989	0.271518
N	2.465166	0.871713	-0.866947
N	0.869160	2.491686	-0.325233
C	-2.973631	-3.452357	0.338066
C	-1.976414	-2.448091	0.906955
C	-3.861135	-4.060358	1.422647
C	-2.216327	-4.587229	-0.361514
C	-3.874029	-2.737356	-0.677187
C	-1.079773	-1.812373	0.042831
C	-1.921397	-2.115878	2.257185
C	-0.189108	-0.875221	0.523608
C	-1.014357	-1.171514	2.728218
C	-0.141608	-0.533334	1.866970
C	1.927978	-0.218278	-0.296554
C	1.669517	1.983369	-1.252787
C	3.902463	0.930858	-1.087696
C	1.785247	2.502664	-2.527005
C	1.016254	3.623965	-2.831459
C	0.125598	3.529736	-0.635705
C	0.166787	4.154700	-1.887886
C	-0.866702	3.351655	1.505385
H	-4.559094	-4.767662	0.971260
H	-3.283491	-4.608010	2.169864
H	-4.456799	-3.306813	1.941492
H	-1.561708	-5.117251	0.333391
H	-2.920336	-5.313037	-0.774238
H	-1.601230	-4.226580	-1.187314
H	-4.605202	-3.432985	-1.095387
H	-4.424851	-1.918127	-0.210664
H	-3.305105	-2.323220	-1.511080
H	-1.078490	-2.034741	-1.017411
H	-2.590297	-2.582476	2.966702
H	-0.996682	-0.925926	3.782303
H	0.550874	0.216823	2.227437
H	4.157873	1.903127	-1.497825
H	4.227109	0.156259	-1.781438
H	4.436167	0.801435	-0.147648
H	2.437685	2.052837	-3.262489
H	1.073545	4.065595	-3.817597
H	-0.452795	5.015901	-2.097304
H	-1.228526	2.332280	1.359144
H	-1.610904	3.914845	2.064050
H	0.059880	3.320933	2.080690

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	1.649043
O2	C16	1.337495
O2	C13	1.376714
O3	C23	1.420184
O3	C21	1.333123
N4	C17	1.420461
N4	C16	1.342386
N4	C18	1.455353
N5	C17	1.326391
N5	C21	1.314087
C6	C8	1.527627
C6	C10	1.533845
C6	C9	1.533250
C6	C7	1.525328
C7	C11	1.398146
C7	C12	1.391587
C8	H25	1.091755
C8	H26	1.091717
C8	H24	1.091410
C9	H27	1.091944
C9	H28	1.092139
C9	H29	1.091035
C10	H30	1.092431
C10	H31	1.091872
C10	H32	1.091128
C11	H33	1.083311
C11	C13	1.379378
C12	H34	1.080997
C12	C14	1.391552
C13	C15	1.386998
C14	H35	1.082461
C14	C15	1.382285
C15	H36	1.082683
C17	C19	1.380830
C18	H37	1.085701
C18	H38	1.089347
C18	H39	1.088706
C19	H40	1.081183
C19	C20	1.393326
C20	C22	1.376083
C20	H41	1.082029
C21	C22	1.400083
C22	H42	1.081390
C23	H45	1.091088
C23	H43	1.091526
C23	H44	1.087716

Solvation input


CPCM Dielectric	-0.02382215Eh
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	-1357.41553369	Eh
Nuclear Repulsion	2086.43323936	Eh
Electronic Energy	-3443.84877305	Eh
One Electron Energy	-6000.86882599	Eh
Two Electron Energy	2557.02005293	Eh
Potential Energy	-2709.90544311	Eh
Kinetic Energy	1352.48990942	Eh
Virial Ratio	2.00364189
Dispersion correction	-0.022349991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.32884	19.64311	-0.68573
y	-15.44714	16.95262	1.50548
z	1.72454	-2.74300	-1.01846
μ [Debye]			4.93787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41553369	Eh
Final Single Point Energy	-1357.43788368
CPCM Dielectric	-0.02382215	Eh
Nuclear Repulsion	2086.43323936	Eh
Dispersion correction	-0.022349991	Eh

Report data

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