esprocarb_CONF20_gas

Title:	esprocarb_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368115
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_CONF20_gas
S	-0.485151	2.045202	-0.012302
O	0.262389	0.178407	1.682084
N	1.709942	0.533355	-0.036879
C	2.591414	-0.557021	0.392095
C	2.464541	-1.781103	-0.537072
C	4.025832	-0.063629	0.548805
C	3.257479	-2.964082	0.015447
C	1.006951	-2.183181	-0.744772
C	2.020528	1.234467	-1.271846
C	0.577312	0.759465	0.669918
C	2.650623	2.607292	-1.079967
C	-2.004417	1.654463	0.903025
C	-2.680979	0.413446	0.401305
C	-2.753269	-0.727607	1.190919
C	-3.242977	0.385441	-0.872655
C	-3.381492	-1.872365	0.719393
C	-3.867652	-0.755706	-1.345781
C	-3.938847	-1.890895	-0.548841
H	2.233713	-0.858141	1.377158
H	2.893443	-1.526555	-1.515069
H	4.059292	0.822031	1.182260
H	4.645199	-0.822987	1.022866
H	4.490908	0.182628	-0.407928
H	2.921619	-3.224812	1.021772
H	3.117005	-3.844562	-0.612156
H	4.328967	-2.771052	0.059667
H	0.419197	-1.402028	-1.226389
H	0.943320	-3.070407	-1.376128
H	0.521364	-2.416315	0.204245
H	2.697845	0.602115	-1.846646
H	1.117187	1.320348	-1.880062
H	2.832700	3.070818	-2.050114
H	2.001879	3.274160	-0.513464
H	3.603796	2.541594	-0.557170
H	-2.636334	2.532461	0.754624
H	-1.771584	1.591545	1.964490
H	-2.304613	-0.723840	2.175120
H	-3.180919	1.264703	-1.503445
H	-3.429219	-2.753836	1.345562
H	-4.300288	-0.760879	-2.337734
H	-4.426295	-2.784091	-0.917294

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	1.802046
S1	C12	1.816224
O2	C10	1.208836
N3	C9	1.453673
N3	C4	1.466264
N3	C10	1.354082
C4	C6	1.524975
C4	H19	1.090400
C4	C5	1.542020
C5	C8	1.526229
C5	H20	1.097830
C5	C7	1.527569
C6	H23	1.091914
C6	H22	1.088565
C6	H21	1.089394
C7	H25	1.090350
C7	H26	1.089634
C7	H24	1.092461
C8	H27	1.089775
C8	H28	1.090793
C8	H29	1.091228
C9	C11	1.522657
C9	H30	1.090423
C9	H31	1.092395
C11	H34	1.089115
C11	H33	1.089269
C11	H32	1.090502
C12	H36	1.088521
C12	H35	1.091889
C12	C13	1.499861
C13	C15	1.392695
C13	C14	1.389503
C14	H37	1.081646
C14	C16	1.388334
C15	H38	1.083904
C15	C17	1.384299
C16	C18	1.385426
C16	H39	1.082292
C17	C18	1.388825
C17	H40	1.082207
C18	H41	1.082203

Total SCF energy

	Value	Units
Total Energy	-1113.71953059	Eh
Nuclear Repulsion	1524.98082611	Eh
Electronic Energy	-2638.70035670	Eh
One Electron Energy	-4550.01502881	Eh
Two Electron Energy	1911.31467211	Eh
Potential Energy	-2223.40298784	Eh
Kinetic Energy	1109.68345726	Eh
Virial Ratio	2.00363714
Dispersion correction	-0.020819093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.99195	-19.37256	0.61940
y	-8.97214	8.92851	-0.04363
z	-5.39097	4.65486	-0.73611
μ [Debye]			2.44781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71953059	Eh
Final Single Point Energy	-1113.74034968
Nuclear Repulsion	1524.98082611	Eh
Dispersion correction	-0.020819093	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License