esprocarb_CONF38_gas

Title:	esprocarb_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368103
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_CONF38_gas
S	-0.508767	1.832403	-0.059526
O	0.523923	-0.152700	-1.456707
N	1.806816	0.559678	0.271767
C	2.926321	-0.332575	-0.067605
C	2.584724	-1.817949	0.147535
C	3.516540	-0.028737	-1.442960
C	3.833686	-2.681404	-0.012964
C	1.963028	-2.053812	1.520701
C	1.995942	1.455350	1.400268
C	0.707730	0.579932	-0.511038
C	2.742653	2.730189	1.038665
C	-1.869725	1.354421	-1.167191
C	-2.784245	0.330311	-0.565310
C	-3.815728	0.724757	0.281820
C	-2.619947	-1.024795	-0.835305
C	-4.667488	-0.210862	0.846569
C	-3.472975	-1.962576	-0.271780
C	-4.497404	-1.560072	0.571547
H	3.697724	-0.082953	0.669393
H	1.862428	-2.117042	-0.615312
H	2.893695	-0.407870	-2.249788
H	3.632690	1.046668	-1.580055
H	4.505880	-0.474557	-1.537361
H	3.603926	-3.726350	0.198313
H	4.243440	-2.641859	-1.021709
H	4.621393	-2.375667	0.680944
H	1.028491	-1.509477	1.652138
H	1.742655	-3.112245	1.664604
H	2.644552	-1.754823	2.322145
H	1.029587	1.692753	1.846793
H	2.540181	0.903964	2.168952
H	2.869782	3.360000	1.919482
H	3.734792	2.511878	0.641648
H	2.196289	3.304003	0.290605
H	-1.436354	1.015093	-2.106408
H	-2.403370	2.285144	-1.363811
H	-3.955217	1.776967	0.501634
H	-1.817064	-1.344617	-1.485988
H	-5.467094	0.113589	1.499750
H	-3.335586	-3.012890	-0.493983
H	-5.163586	-2.292461	1.008512

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	1.803444
S1	C12	1.818680
O2	C10	1.210299
N3	C4	1.471251
N3	C9	1.453104
N3	C10	1.349512
C4	H19	1.095691
C4	C6	1.527180
C4	C5	1.539256
C5	C8	1.525687
C5	C7	1.526834
C5	H20	1.092293
C6	H22	1.090313
C6	H21	1.087497
C6	H23	1.089248
C7	H25	1.089508
C7	H24	1.090569
C7	H26	1.093374
C8	H29	1.093701
C8	H27	1.089466
C8	H28	1.090666
C9	C11	1.521035
C9	H31	1.091374
C9	H30	1.090682
C11	H32	1.090258
C11	H34	1.089665
C11	H33	1.090698
C12	H35	1.088615
C12	H36	1.090725
C12	C13	1.499136
C13	C14	1.391824
C13	C15	1.391475
C14	H37	1.083938
C14	C16	1.385575
C15	H38	1.081802
C15	C17	1.387318
C16	H39	1.082259
C16	C18	1.387420
C17	C18	1.386602
C17	H40	1.082317
C18	H41	1.082188

Total SCF energy

	Value	Units
Total Energy	-1113.71975508	Eh
Nuclear Repulsion	1502.03790324	Eh
Electronic Energy	-2615.75765832	Eh
One Electron Energy	-4504.08900800	Eh
Two Electron Energy	1888.33134968	Eh
Potential Energy	-2223.40041239	Eh
Kinetic Energy	1109.68065730	Eh
Virial Ratio	2.00363987
Dispersion correction	-0.019926817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.91882	-21.33799	0.58083
y	-6.73380	6.94280	0.20900
z	4.75854	-4.11931	0.63922
μ [Debye]			2.25871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71975508	Eh
Final Single Point Energy	-1113.7396819
Nuclear Repulsion	1502.03790324	Eh
Dispersion correction	-0.019926817	Eh

Report data

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