esprocarb_CONF17_gas

Title:	esprocarb_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368117
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF17_gas
S	-0.502472	1.693259	-0.029984
O	0.474980	-0.095086	1.645473
N	1.874195	0.504920	-0.042018
C	2.899873	-0.451349	0.387442
C	2.985633	-1.657642	-0.566034
C	4.239446	0.247820	0.595795
C	3.939520	-2.714965	-0.013409
C	1.614311	-2.277476	-0.817484
C	2.108433	1.288580	-1.244283
C	0.712911	0.555054	0.652025
C	2.544005	2.726377	-0.991260
C	-1.918103	1.342049	1.056612
C	-2.875514	0.351048	0.466524
C	-2.624951	-1.016688	0.544939
C	-4.029675	0.784880	-0.175600
C	-3.512990	-1.925788	-0.006741
C	-4.919872	-0.124349	-0.728350
C	-4.662949	-1.483641	-0.646340
H	2.568282	-0.826724	1.355957
H	3.390682	-1.318677	-1.528231
H	4.120295	1.119908	1.237817
H	4.948398	-0.417463	1.085501
H	4.694434	0.571923	-0.342425
H	3.619006	-3.051646	0.975216
H	3.959451	-3.589720	-0.663938
H	4.964801	-2.356542	0.071401
H	0.924682	-1.585951	-1.300964
H	1.704819	-3.149581	-1.466332
H	1.153423	-2.604856	0.115984
H	2.875113	0.774632	-1.824780
H	1.214133	1.273072	-1.872088
H	2.671611	3.246490	-1.941073
H	1.803496	3.274605	-0.411157
H	3.491858	2.769510	-0.457140
H	-2.403912	2.304658	1.217061
H	-1.519527	1.004665	2.012512
H	-1.730859	-1.366437	1.044714
H	-4.238624	1.846189	-0.243509
H	-3.308240	-2.986015	0.065480
H	-5.814914	0.231285	-1.221906
H	-5.355882	-2.195541	-1.075134

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	C10	1.799390
S1	C12	1.818805
O2	C10	1.210881
N3	C9	1.454109
N3	C4	1.466595
N3	C10	1.353806
C4	C6	1.525354
C4	H19	1.090358
C4	C5	1.540005
C5	C8	1.525761
C5	H20	1.097627
C5	C7	1.527490
C6	H21	1.089462
C6	H23	1.091931
C6	H22	1.088589
C7	H26	1.089431
C7	H25	1.090313
C7	H24	1.092457
C8	H28	1.090762
C8	H27	1.089747
C8	H29	1.091310
C9	C11	1.523484
C9	H30	1.090375
C9	H31	1.092773
C11	H34	1.088839
C11	H32	1.090388
C11	H33	1.088773
C12	C13	1.498974
C12	H36	1.089236
C12	H35	1.090124
C13	C15	1.390187
C13	C14	1.392707
C14	H37	1.082358
C14	C16	1.385434
C15	H38	1.083812
C15	C17	1.387329
C16	H39	1.082229
C16	C18	1.388159
C17	H40	1.082208
C17	C18	1.385789
C18	H41	1.082045

Total SCF energy

	Value	Units
Total Energy	-1113.72058554	Eh
Nuclear Repulsion	1496.53357837	Eh
Electronic Energy	-2610.25416392	Eh
One Electron Energy	-4492.94741678	Eh
Two Electron Energy	1882.69325286	Eh
Potential Energy	-2223.40422195	Eh
Kinetic Energy	1109.68363641	Eh
Virial Ratio	2.00363793
Dispersion correction	-0.019885690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.32753	-21.64985	0.67768
y	-6.67985	6.81559	0.13575
z	-4.96218	4.26725	-0.69493
μ [Debye]			2.49123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72058554	Eh
Final Single Point Energy	-1113.74047123
Nuclear Repulsion	1496.53357837	Eh
Dispersion correction	-0.019885690	Eh

Report data

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