prosulfocarb_CONF177_gas

Title:	prosulfocarb_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366097
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_CONF177_gas
S	0.255138	0.963051	0.736277
O	-0.561213	-1.508422	0.259205
N	-1.864808	0.113372	-0.626752
C	-2.178098	1.520781	-0.784980
C	-2.787458	-0.881431	-1.153714
C	-3.002668	2.125681	0.347547
C	-3.817216	-1.390633	-0.150183
C	-0.798670	-0.336153	0.074258
C	-3.207025	3.619896	0.149579
C	-4.713382	-2.453046	-0.770132
C	1.556047	-0.044044	1.513706
C	2.741312	-0.275950	0.627003
C	2.780138	-1.356533	-0.249564
C	3.827589	0.591693	0.671031
C	3.887362	-1.564580	-1.057258
C	4.934692	0.385749	-0.137351
C	4.967663	-0.695685	-1.004386
H	-2.713668	1.632301	-1.730736
H	-1.251405	2.087096	-0.911125
H	-2.211260	-1.723031	-1.540415
H	-3.296845	-0.430979	-2.009061
H	-3.971007	1.623491	0.406941
H	-2.497592	1.942479	1.298320
H	-3.298995	-1.802213	0.717470
H	-4.426127	-0.558857	0.212288
H	-3.814429	4.044736	0.947933
H	-2.254264	4.151641	0.143998
H	-3.710480	3.835969	-0.794403
H	-5.474903	-2.788489	-0.066722
H	-5.230022	-2.076461	-1.655245
H	-4.137794	-3.328741	-1.073266
H	1.843489	0.511407	2.406964
H	1.099747	-0.979045	1.835653
H	1.938076	-2.034629	-0.296158
H	3.808877	1.437500	1.348535
H	3.907950	-2.411957	-1.730201
H	5.772782	1.068552	-0.087180
H	5.832089	-0.862792	-1.633476

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	1.819615
S1	C8	1.799086
O2	C8	1.210292
N3	C8	1.352826
N3	C4	1.450513
N3	C5	1.455543
C4	H18	1.092578
C4	C6	1.525922
C4	H19	1.093337
C5	H21	1.092703
C5	H20	1.090794
C5	C7	1.525373
C6	C9	1.521063
C6	H23	1.092078
C6	H22	1.092430
C7	C10	1.521897
C7	H24	1.091225
C7	H25	1.092707
C9	H26	1.089402
C9	H27	1.091118
C9	H28	1.091447
C10	H29	1.089597
C10	H30	1.091860
C10	H31	1.090887
C11	C12	1.498291
C11	H32	1.090440
C11	H33	1.089076
C12	C14	1.390950
C12	C13	1.391954
C13	H34	1.082152
C13	C15	1.386217
C14	C16	1.386208
C14	H35	1.083859
C15	C17	1.387380
C15	H36	1.082277
C16	H37	1.082188
C16	C17	1.386483
C17	H38	1.082087

Total SCF energy

	Value	Units
Total Energy	-1074.40403119	Eh
Nuclear Repulsion	1322.37725802	Eh
Electronic Energy	-2396.78128921	Eh
One Electron Energy	-4092.80209413	Eh
Two Electron Energy	1696.02080491	Eh
Potential Energy	-2144.98456551	Eh
Kinetic Energy	1070.58053431	Eh
Virial Ratio	2.00357142
Dispersion correction	-0.015818512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.55464	21.86597	-0.68867
y	2.87559	-2.23579	0.63980
z	-3.31370	3.06616	-0.24754
μ [Debye]			2.47075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40403119	Eh
Final Single Point Energy	-1074.4198497
Nuclear Repulsion	1322.37725802	Eh
Dispersion correction	-0.015818512	Eh

Report data

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