prosulfocarb_CONF146_gas

Title:	prosulfocarb_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366110
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF146_gas
S	-0.273214	-1.458295	-1.546126
O	-0.343204	1.172846	-1.630523
N	-2.057013	0.242667	-0.492499
C	-2.625399	1.561736	-0.245876
C	-2.711749	-0.903307	0.110293
C	-1.923277	2.372551	0.839090
C	-2.489101	-1.035098	1.614499
C	-0.911089	0.192940	-1.206733
C	-2.560902	3.745490	0.996667
C	-1.028219	-1.164816	2.018202
C	1.451348	-1.008855	-1.905966
C	2.218979	-0.681824	-0.660237
C	2.582569	-1.693572	0.225184
C	2.562296	0.630201	-0.355309
C	3.276988	-1.403044	1.386847
C	3.258853	0.923513	0.809364
C	3.617485	-0.089690	1.683392
H	-3.673815	1.413457	0.024997
H	-2.620441	2.127839	-1.179352
H	-2.384819	-1.816607	-0.385871
H	-3.782513	-0.822593	-0.096090
H	-1.960888	1.835200	1.789612
H	-0.869368	2.482481	0.582181
H	-2.946301	-0.185972	2.130063
H	-3.045644	-1.915658	1.947215
H	-2.497778	4.319427	0.071094
H	-3.615533	3.672851	1.268696
H	-2.062835	4.323638	1.774230
H	-0.558770	-2.031605	1.554344
H	-0.443300	-0.291791	1.728003
H	-0.936277	-1.273059	3.098905
H	1.862272	-1.889464	-2.402604
H	1.459343	-0.188790	-2.621512
H	2.310679	-2.719453	0.004845
H	2.275298	1.426815	-1.028184
H	3.553751	-2.201331	2.062978
H	3.518923	1.949883	1.033418
H	4.160273	0.139820	2.591059

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	C11	1.818130
S1	C8	1.802401
O2	C8	1.209259
N3	C4	1.457336
N3	C8	1.351201
N3	C5	1.450963
C4	C6	1.525630
C4	H19	1.091730
C4	H18	1.092948
C5	C7	1.526295
C5	H20	1.089577
C5	H21	1.093455
C6	H23	1.090326
C6	H22	1.092544
C6	C9	1.521958
C7	C10	1.521177
C7	H24	1.093551
C7	H25	1.093538
C9	H28	1.089463
C9	H27	1.091569
C9	H26	1.090905
C10	H31	1.089995
C10	H30	1.090192
C10	H29	1.089436
C11	H32	1.091320
C11	C12	1.499349
C11	H33	1.088383
C12	C13	1.392768
C12	C14	1.390057
C13	H34	1.083930
C13	C15	1.384227
C14	C16	1.388412
C14	H35	1.081537
C15	H36	1.082134
C15	C17	1.388804
C16	C17	1.385324
C16	H37	1.082253
C17	H38	1.082198

Total SCF energy

	Value	Units
Total Energy	-1074.40201433	Eh
Nuclear Repulsion	1390.70447744	Eh
Electronic Energy	-2465.10649177	Eh
One Electron Energy	-4229.58035523	Eh
Two Electron Energy	1764.47386346	Eh
Potential Energy	-2144.99063143	Eh
Kinetic Energy	1070.58861710	Eh
Virial Ratio	2.00356196
Dispersion correction	-0.019200761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.60702	11.02086	-0.58617
y	7.80521	-8.10429	-0.29908
z	13.47363	-12.73462	0.73901
μ [Debye]			2.51519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40201433	Eh
Final Single Point Energy	-1074.42121509
Nuclear Repulsion	1390.70447744	Eh
Dispersion correction	-0.019200761	Eh

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