prosulfocarb_CONF227_gas

Title:	prosulfocarb_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366083
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_CONF227_gas
S	-0.386493	-2.042394	-0.355573
O	-0.512797	-0.038777	-2.052053
N	-2.136050	-0.012605	-0.476291
C	-2.759701	1.158414	-1.081878
C	-2.778608	-0.595059	0.688441
C	-2.293849	2.512050	-0.547980
C	-2.510217	0.127693	2.006223
C	-1.039192	-0.525870	-1.079247
C	-0.824949	2.834887	-0.777938
C	-1.040050	0.218211	2.385270
C	1.309914	-1.930849	-1.003907
C	2.117445	-0.903529	-0.268801
C	2.398935	0.330822	-0.843833
C	2.567666	-1.160130	1.024261
C	3.109749	1.291430	-0.136591
C	3.278924	-0.204421	1.729507
C	3.549022	1.029001	1.151001
H	-3.837091	1.065454	-0.922553
H	-2.596558	1.117830	-2.158921
H	-2.485653	-1.640432	0.785861
H	-3.855189	-0.611392	0.497129
H	-2.910586	3.268831	-1.042151
H	-2.525860	2.593786	0.516159
H	-2.951537	1.126571	1.977031
H	-3.059065	-0.412577	2.782807
H	-0.163678	2.149415	-0.248258
H	-0.565306	2.785057	-1.834548
H	-0.601193	3.841272	-0.422529
H	-0.457643	0.758661	1.638713
H	-0.919971	0.741662	3.333804
H	-0.590344	-0.768791	2.487039
H	1.718736	-2.932474	-0.861519
H	1.268622	-1.737607	-2.074016
H	2.047537	0.546746	-1.843541
H	2.348457	-2.115593	1.486786
H	3.316410	2.249411	-0.595833
H	3.621967	-0.420228	2.733007
H	4.101323	1.778753	1.702087

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	1.819499
S1	C8	1.802655
O2	C8	1.208595
N3	C8	1.352810
N3	C5	1.452148
N3	C4	1.458411
C4	H19	1.090085
C4	H18	1.093067
C4	C6	1.527873
C5	H20	1.090008
C5	H21	1.093569
C5	C7	1.526746
C6	C9	1.521437
C6	H23	1.092200
C6	H22	1.094206
C7	C10	1.520941
C7	H25	1.093713
C7	H24	1.092416
C9	H27	1.089184
C9	H28	1.090501
C9	H26	1.089822
C10	H30	1.090017
C10	H31	1.089388
C10	H29	1.090244
C11	C12	1.499291
C11	H32	1.091175
C11	H33	1.088201
C12	C14	1.393037
C12	C13	1.390511
C13	C15	1.388602
C13	H34	1.081443
C14	C16	1.384428
C14	H35	1.083924
C15	C17	1.385541
C15	H36	1.082284
C16	H37	1.082249
C16	C17	1.388867
C17	H38	1.082063

Total SCF energy

	Value	Units
Total Energy	-1074.39942124	Eh
Nuclear Repulsion	1414.56517181	Eh
Electronic Energy	-2488.96459305	Eh
One Electron Energy	-4277.36575105	Eh
Two Electron Energy	1788.40115800	Eh
Potential Energy	-2144.98861181	Eh
Kinetic Energy	1070.58919057	Eh
Virial Ratio	2.00355900
Dispersion correction	-0.020923387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.65150	8.05901	-0.59249
y	12.81488	-12.62750	0.18738
z	7.73122	-6.97444	0.75678
μ [Debye]			2.48898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.39942124	Eh
Final Single Point Energy	-1074.42034463
Nuclear Repulsion	1414.56517181	Eh
Dispersion correction	-0.020923387	Eh

Report data

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