prosulfocarb_CONF153_gas

Title:	prosulfocarb_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366107
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_CONF153_gas
S	-0.292848	-1.489727	1.308249
O	-0.223009	1.090963	1.829049
N	-2.016573	0.415705	0.612258
C	-2.600670	1.748905	0.601479
C	-2.673002	-0.629687	-0.153069
C	-2.378538	2.525075	-0.692905
C	-2.076724	-0.890907	-1.533392
C	-0.852033	0.223036	1.271957
C	-0.913227	2.722635	-1.051010
C	-2.759054	-2.066949	-2.215048
C	1.452709	-1.194939	1.719889
C	2.221459	-0.636870	0.559891
C	2.480282	-1.428370	-0.556992
C	2.671429	0.677572	0.568652
C	3.176488	-0.918922	-1.639589
C	3.369634	1.190091	-0.516409
C	3.623732	0.395508	-1.622490
H	-2.183935	2.305885	1.438721
H	-3.673222	1.645938	0.788594
H	-3.721266	-0.339361	-0.256972
H	-2.690675	-1.559758	0.423143
H	-2.903715	2.034960	-1.517696
H	-2.864862	3.497155	-0.571988
H	-2.172662	0.005030	-2.150221
H	-1.008068	-1.089165	-1.434402
H	-0.813833	3.327210	-1.952572
H	-0.372443	3.222939	-0.248292
H	-0.408379	1.774335	-1.237385
H	-2.341515	-2.245440	-3.205205
H	-2.634140	-2.984010	-1.636866
H	-3.830417	-1.897219	-2.337423
H	1.507692	-0.551521	2.595767
H	1.829122	-2.178370	2.006357
H	2.123733	-2.451641	-0.580664
H	2.463147	1.307231	1.422963
H	3.371064	-1.547670	-2.498755
H	3.711625	2.216489	-0.495824
H	4.167255	0.795843	-2.468175

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	1.817503
S1	C8	1.802099
O2	C8	1.208023
N3	C4	1.455578
N3	C8	1.352212
N3	C5	1.452401
C4	H18	1.088517
C4	H19	1.093610
C4	C6	1.525520
C5	C7	1.526131
C5	H20	1.092677
C5	H21	1.094242
C6	C9	1.521317
C6	H23	1.093651
C6	H22	1.093757
C7	H24	1.091964
C7	H25	1.091389
C7	C10	1.520955
C9	H26	1.090048
C9	H27	1.089545
C9	H28	1.090358
C10	H30	1.091283
C10	H31	1.091606
C10	H29	1.089316
C11	C12	1.499337
C11	H32	1.088197
C11	H33	1.091278
C12	C13	1.393158
C12	C14	1.389355
C13	C15	1.384289
C13	H34	1.083869
C14	H35	1.081526
C14	C16	1.388353
C15	C17	1.388541
C15	H36	1.082289
C16	C17	1.385404
C16	H37	1.082070
C17	H38	1.082067

Total SCF energy

	Value	Units
Total Energy	-1074.40196463	Eh
Nuclear Repulsion	1392.89656147	Eh
Electronic Energy	-2467.29852610	Eh
One Electron Energy	-4233.96783173	Eh
Two Electron Energy	1766.66930564	Eh
Potential Energy	-2144.99683333	Eh
Kinetic Energy	1070.59486870	Eh
Virial Ratio	2.00355606
Dispersion correction	-0.018902951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.93378	11.30403	-0.62975
y	4.90901	-5.06843	-0.15942
z	-13.26660	12.54159	-0.72500
μ [Debye]			2.47435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40196463	Eh
Final Single Point Energy	-1074.42086758
Nuclear Repulsion	1392.89656147	Eh
Dispersion correction	-0.018902951	Eh

Report data

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