pyributicarb_CONF107_octanol

Title:	pyributicarb_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434473
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_CONF107_octanol
S	-2.249104	0.907939	-1.542302
O	-0.441446	-0.032204	0.135311
O	0.793106	-4.327282	0.929199
N	-2.399909	-1.051880	0.243358
N	-0.793920	-2.706317	0.629459
C	2.093643	4.166373	-0.440554
C	1.807779	2.706309	-0.777347
C	1.182475	4.694859	0.665748
C	1.868615	5.015911	-1.697656
C	3.547896	4.314662	0.021241
C	0.787138	1.987530	-0.162672
C	2.565537	2.053793	-1.754403
C	0.541049	0.675193	-0.529658
C	2.313029	0.737574	-2.103874
C	1.286771	0.029010	-1.493759
C	-1.677487	-0.097408	-0.365747
C	-1.809746	-2.005575	1.114960
C	-3.832961	-1.134582	-0.002165
C	-2.336615	-2.200425	2.376176
C	-1.764153	-3.201511	3.158180
C	-0.243833	-3.626755	1.389103
C	-0.701401	-3.931186	2.676748
C	1.305767	-4.010741	-0.358088
H	1.423468	5.739016	0.872289
H	0.127655	4.656760	0.387041
H	1.305428	4.144093	1.600558
H	0.839584	4.932648	-2.052819
H	2.062499	6.069642	-1.485112
H	2.526937	4.721130	-2.516181
H	3.763877	5.357465	0.263716
H	3.744539	3.719856	0.915418
H	4.259659	4.006085	-0.745739
H	0.165887	2.434713	0.601294
H	3.369041	2.577912	-2.256641
H	2.917184	0.256850	-2.862456
H	1.074472	-0.998632	-1.761329
H	-4.224618	-2.020907	0.487725
H	-4.032377	-1.213099	-1.069171
H	-4.351682	-0.258136	0.385568
H	-3.158177	-1.601890	2.744245
H	-2.149833	-3.396432	4.150139
H	-0.232732	-4.709726	3.263034
H	0.552403	-4.119361	-1.139430
H	2.109541	-4.720715	-0.539409
H	1.711790	-2.998449	-0.392530

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	1.649773
O2	C16	1.335331
O2	C13	1.381264
O3	C23	1.421312
O3	C21	1.333226
N4	C16	1.343101
N4	C18	1.456283
N4	C17	1.420393
N5	C21	1.314101
N5	C17	1.326142
C6	C10	1.533002
C6	C9	1.533838
C6	C8	1.527556
C6	C7	1.525429
C7	C12	1.398075
C7	C11	1.391466
C8	H24	1.091330
C8	H26	1.091939
C8	H25	1.091684
C9	H28	1.092298
C9	H27	1.091778
C9	H29	1.090994
C10	H32	1.090910
C10	H30	1.092190
C10	H31	1.091794
C11	C13	1.384726
C11	H33	1.081466
C12	H34	1.082849
C12	C14	1.385035
C13	C15	1.379545
C14	C15	1.388347
C14	H35	1.082380
C15	H36	1.082919
C17	C19	1.380660
C18	H38	1.088317
C18	H39	1.089755
C18	H37	1.085799
C19	C20	1.393347
C19	H40	1.081056
C20	C22	1.376097
C20	H41	1.082001
C21	C22	1.400027
C22	H42	1.081437
C23	H45	1.091227
C23	H44	1.087655
C23	H43	1.090803

Solvation input


CPCM Dielectric	-0.02400255Eh
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	-1357.41571046	Eh
Nuclear Repulsion	2074.76732883	Eh
Electronic Energy	-3432.18303929	Eh
One Electron Energy	-5977.68556475	Eh
Two Electron Energy	2545.50252546	Eh
Potential Energy	-2709.90960820	Eh
Kinetic Energy	1352.49389774	Eh
Virial Ratio	2.00363906
Dispersion correction	-0.022032162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.88019	-13.69269	0.18750
y	20.84499	-21.79336	-0.94837
z	-0.96758	2.39645	1.42887
μ [Debye]			4.38503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41571046	Eh
Final Single Point Energy	-1357.43774263
CPCM Dielectric	-0.02400255	Eh
Nuclear Repulsion	2074.76732883	Eh
Dispersion correction	-0.022032162	Eh

Report data

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