prosulfocarb_CONF88_gas

Title:	prosulfocarb_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366050
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_CONF88_gas
S	-0.126309	-0.568091	1.540973
O	-0.110768	1.837214	0.454990
N	-1.934063	0.603432	-0.042605
C	-2.523606	1.729920	-0.757692
C	-2.616687	-0.675678	-0.124666
C	-3.132640	2.784549	0.159511
C	-2.420282	-1.383684	-1.462535
C	-0.733579	0.803247	0.543949
C	-4.213415	2.241738	1.081508
C	-0.969905	-1.697563	-1.798305
C	1.607920	-0.052140	1.729445
C	2.450445	-0.476325	0.564905
C	2.696975	0.390712	-0.495072
C	2.977616	-1.763590	0.515135
C	3.452951	-0.025049	-1.581810
C	3.733882	-2.179231	-0.568662
C	3.972728	-1.309850	-1.623380
H	-3.299386	1.323900	-1.410134
H	-1.776114	2.187633	-1.407086
H	-3.680964	-0.501596	0.050204
H	-2.289802	-1.325083	0.687375
H	-2.341466	3.255162	0.744335
H	-3.550204	3.570042	-0.476371
H	-3.003289	-2.308396	-1.430967
H	-2.862926	-0.782791	-2.262936
H	-4.641393	3.036296	1.692660
H	-5.032173	1.786733	0.519226
H	-3.817462	1.488594	1.764115
H	-0.366342	-0.794239	-1.892262
H	-0.502467	-2.316807	-1.033236
H	-0.903445	-2.230111	-2.747052
H	1.629746	1.024573	1.887527
H	1.939984	-0.531500	2.651192
H	2.288037	1.392032	-0.470805
H	2.791253	-2.449480	1.333448
H	3.637188	0.660469	-2.398781
H	4.139200	-3.182504	-0.589290
H	4.564093	-1.631876	-2.470446

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	C8	1.800945
S1	C11	1.819142
O2	C8	1.210328
N3	C8	1.350975
N3	C5	1.452182
N3	C4	1.458727
C4	H18	1.091956
C4	H19	1.090852
C4	C6	1.524607
C5	H21	1.089950
C5	H20	1.092506
C5	C7	1.526349
C6	H23	1.093483
C6	H22	1.090620
C6	C9	1.520788
C7	H24	1.093611
C7	C10	1.521465
C7	H25	1.094371
C9	H27	1.092500
C9	H28	1.090851
C9	H26	1.089952
C10	H31	1.090021
C10	H29	1.090463
C10	H30	1.089629
C11	H33	1.090720
C11	H32	1.088475
C11	C12	1.498644
C12	C13	1.391431
C12	C14	1.391919
C13	C15	1.387572
C13	H34	1.081878
C14	C16	1.385392
C14	H35	1.083888
C15	H36	1.082275
C15	C17	1.386582
C16	H37	1.082250
C16	C17	1.387552
C17	H38	1.082097

Total SCF energy

	Value	Units
Total Energy	-1074.40197385	Eh
Nuclear Repulsion	1375.39175669	Eh
Electronic Energy	-2449.79373054	Eh
One Electron Energy	-4198.95159245	Eh
Two Electron Energy	1749.15786191	Eh
Potential Energy	-2144.98700644	Eh
Kinetic Energy	1070.58503259	Eh
Virial Ratio	2.00356529
Dispersion correction	-0.018546502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.13332	15.42254	-0.71077
y	1.46237	-1.97002	-0.50765
z	-7.07694	6.68450	-0.39244
μ [Debye]			2.43391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40197385	Eh
Final Single Point Energy	-1074.42052035
Nuclear Repulsion	1375.39175669	Eh
Dispersion correction	-0.018546502	Eh

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