esprocarb_CONF5_gas

Title:	esprocarb_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368098
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_CONF5_gas
S	-0.499547	1.875170	0.027189
O	0.398442	0.039387	1.689816
N	1.789821	0.519894	-0.042087
C	2.759371	-0.498373	0.374949
C	2.719047	-1.729369	-0.551280
C	4.152943	0.105367	0.515328
C	3.620697	-2.839011	-0.013569
C	1.297687	-2.255780	-0.728269
C	2.035911	1.257177	-1.270701
C	0.654057	0.657751	0.681526
C	2.568527	2.669793	-1.067535
C	-1.961087	1.487473	1.037246
C	-2.781398	0.374540	0.458802
C	-2.631412	-0.934789	0.905030
C	-3.701998	0.637549	-0.551637
C	-3.385887	-1.957540	0.348510
C	-4.456198	-0.382651	-1.107821
C	-4.298869	-1.686241	-0.659113
H	2.438981	-0.825685	1.364479
H	3.104222	-1.440974	-1.537945
H	4.593275	0.373096	-0.447530
H	4.122540	0.999277	1.137604
H	4.830132	-0.598574	0.995997
H	3.330783	-3.122295	1.001079
H	3.540676	-3.731390	-0.634869
H	4.672785	-2.556433	0.005878
H	0.854823	-2.526883	0.231601
H	0.636151	-1.529359	-1.199702
H	1.298303	-3.147256	-1.356815
H	2.750187	0.682045	-1.860619
H	1.122420	1.284853	-1.869426
H	3.531716	2.665716	-0.559497
H	2.701920	3.157557	-2.033619
H	1.881652	3.279956	-0.482611
H	-2.528904	2.418356	1.065532
H	-1.626555	1.271056	2.050202
H	-1.915349	-1.153138	1.685672
H	-3.828874	1.653026	-0.908973
H	-3.259583	-2.971202	0.706038
H	-5.169416	-0.159811	-1.890691
H	-4.888035	-2.484771	-1.090700

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	1.800297
S1	C12	1.818412
O2	C10	1.210108
N3	C9	1.453836
N3	C4	1.466565
N3	C10	1.353728
C4	C6	1.525205
C4	H19	1.090391
C4	C5	1.541064
C5	C8	1.526007
C5	H20	1.097743
C5	C7	1.527551
C6	H22	1.089599
C6	H21	1.092093
C6	H23	1.088651
C7	H26	1.089549
C7	H25	1.090301
C7	H24	1.092616
C8	H29	1.090779
C8	H27	1.091318
C8	H28	1.089755
C9	C11	1.523299
C9	H30	1.090399
C9	H31	1.092567
C11	H32	1.088968
C11	H33	1.090425
C11	H34	1.089143
C12	C13	1.498709
C12	H36	1.088498
C12	H35	1.090761
C13	C15	1.392000
C13	C14	1.391387
C14	H37	1.081584
C14	C16	1.387432
C15	H38	1.083965
C15	C17	1.385268
C16	H39	1.082261
C16	C18	1.386522
C17	C18	1.387602
C17	H40	1.082231
C18	H41	1.082143

Total SCF energy

	Value	Units
Total Energy	-1113.72039708	Eh
Nuclear Repulsion	1509.76445833	Eh
Electronic Energy	-2623.48485541	Eh
One Electron Energy	-4519.49594541	Eh
Two Electron Energy	1896.01109000	Eh
Potential Energy	-2223.40265769	Eh
Kinetic Energy	1109.68226061	Eh
Virial Ratio	2.00363900
Dispersion correction	-0.020285248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.10715	-20.47683	0.63032
y	-7.85349	7.89705	0.04357
z	-5.42624	4.68571	-0.74053
μ [Debye]			2.47430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72039708	Eh
Final Single Point Energy	-1113.74068233
Nuclear Repulsion	1509.76445833	Eh
Dispersion correction	-0.020285248	Eh

Report data

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