prosulfocarb_CONF131_gas

Title:	prosulfocarb_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366117
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_CONF131_gas
S	0.301798	1.042535	1.115716
O	-0.323250	0.883171	-1.440836
N	-1.998068	0.320365	-0.033660
C	-2.536747	0.145688	1.302437
C	-2.889082	0.067941	-1.160115
C	-3.470866	1.267060	1.747864
C	-2.628197	-1.250904	-1.879335
C	-0.739262	0.725267	-0.315718
C	-2.823119	2.641607	1.795199
C	-2.716371	-2.473807	-0.978572
C	1.886299	1.328772	0.272200
C	2.622863	0.066819	-0.060808
C	3.269587	-0.650896	0.941961
C	2.682697	-0.403685	-1.367370
C	3.964916	-1.811295	0.646984
C	3.381040	-1.565596	-1.665262
C	4.023225	-2.272418	-0.661091
H	-1.717365	0.036473	2.014424
H	-3.073750	-0.805719	1.329607
H	-2.821805	0.894245	-1.869215
H	-3.908512	0.075496	-0.768494
H	-4.346443	1.296564	1.092726
H	-3.851817	0.999764	2.737218
H	-3.362545	-1.332643	-2.685580
H	-1.650153	-1.210709	-2.359638
H	-1.976470	2.663980	2.481255
H	-2.457132	2.948544	0.815554
H	-3.539730	3.393251	2.126037
H	-2.571118	-3.389737	-1.550907
H	-1.949446	-2.455613	-0.203394
H	-3.689868	-2.547001	-0.488880
H	1.700920	1.938279	-0.610306
H	2.455789	1.935043	0.978546
H	3.225624	-0.297470	1.965700
H	2.173426	0.138591	-2.152576
H	4.465693	-2.354961	1.437427
H	3.422275	-1.918231	-2.687540
H	4.568627	-3.177339	-0.894936

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	1.817717
S1	C8	1.798185
O2	C8	1.209913
N3	C4	1.451152
N3	C5	1.458261
N3	C8	1.352071
C4	H18	1.090981
C4	C6	1.525929
C4	H19	1.092834
C5	C7	1.524694
C5	H21	1.092090
C5	H20	1.090930
C6	C9	1.520262
C6	H23	1.093340
C6	H22	1.093943
C7	C10	1.521394
C7	H24	1.093608
C7	H25	1.090356
C9	H26	1.089949
C9	H28	1.089933
C9	H27	1.089890
C10	H30	1.090599
C10	H31	1.092178
C10	H29	1.089768
C11	C12	1.498648
C11	H33	1.091242
C11	H32	1.088431
C12	C13	1.392448
C12	C14	1.389985
C13	H34	1.083921
C13	C15	1.384565
C14	C16	1.387970
C14	H35	1.081651
C15	C17	1.388198
C15	H36	1.082197
C16	H37	1.082176
C16	C17	1.385770
C17	H38	1.082141

Total SCF energy

	Value	Units
Total Energy	-1074.40271222	Eh
Nuclear Repulsion	1360.72412894	Eh
Electronic Energy	-2435.12684116	Eh
One Electron Energy	-4169.63748513	Eh
Two Electron Energy	1734.51064397	Eh
Potential Energy	-2144.99348451	Eh
Kinetic Energy	1070.59077229	Eh
Virial Ratio	2.00356059
Dispersion correction	-0.017387606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.21633	17.45618	-0.76016
y	-2.87698	2.63932	-0.23766
z	0.89433	-0.38227	0.51206
μ [Debye]			2.40670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40271222	Eh
Final Single Point Energy	-1074.42009983
Nuclear Repulsion	1360.72412894	Eh
Dispersion correction	-0.017387606	Eh

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