prosulfocarb_CONF117_water

Title:	prosulfocarb_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365954
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_CONF117_water
S	-0.086440	-1.410639	-0.077833
O	-0.493020	0.770863	-1.512636
N	-2.026788	0.397551	0.104076
C	-2.743873	1.622887	-0.236070
C	-2.560314	-0.373624	1.218525
C	-2.192416	2.851951	0.472861
C	-3.771613	-1.224399	0.857293
C	-0.920270	0.093922	-0.589000
C	-2.982051	4.100087	0.111317
C	-3.502526	-2.308507	-0.172869
C	1.384616	-1.391764	-1.149295
C	2.587190	-0.805594	-0.474827
C	3.517274	-1.642069	0.136249
C	2.794242	0.571974	-0.434347
C	4.631712	-1.116570	0.775928
C	3.906503	1.098794	0.205322
C	4.829095	0.256475	0.813215
H	-3.789484	1.477615	0.038727
H	-2.730795	1.767076	-1.316320
H	-2.835820	0.336322	2.001376
H	-1.776310	-0.994738	1.653140
H	-2.226909	2.691426	1.553723
H	-1.141483	2.987280	0.207421
H	-4.128097	-1.678361	1.784862
H	-4.580100	-0.576103	0.509360
H	-2.936451	4.302039	-0.960173
H	-4.033970	3.999082	0.383918
H	-2.591540	4.976604	0.628147
H	-3.158671	-1.895229	-1.121561
H	-2.747533	-3.013929	0.174876
H	-4.412215	-2.873418	-0.377615
H	1.558273	-2.437274	-1.402591
H	1.131882	-0.870752	-2.071164
H	3.369443	-2.715272	0.108841
H	2.084053	1.238324	-0.906827
H	5.346814	-1.781612	1.242561
H	4.055651	2.170561	0.225933
H	5.698064	0.668353	1.309435

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	1.794511
S1	C11	1.819998
O2	C8	1.222250
N3	C4	1.459917
N3	C5	1.456488
N3	C8	1.340495
C4	H19	1.089909
C4	H18	1.090834
C4	C6	1.522264
C5	H21	1.090566
C5	H20	1.092146
C5	C7	1.523664
C6	C9	1.520553
C6	H22	1.093261
C6	H23	1.092352
C7	H25	1.093159
C7	H24	1.092496
C7	C10	1.519517
C9	H28	1.089906
C9	H27	1.091351
C9	H26	1.091309
C10	H29	1.090436
C10	H31	1.090220
C10	H30	1.090212
C11	H32	1.089682
C11	H33	1.088655
C11	C12	1.498228
C12	C13	1.392178
C12	C14	1.393629
C13	C15	1.388276
C13	H34	1.083683
C14	C16	1.387026
C14	H35	1.082418
C15	H36	1.082311
C15	C17	1.387661
C16	C17	1.389320
C16	H37	1.082291
C17	H38	1.082121

Solvation input


CPCM Dielectric	-0.02392673Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.41136119	Eh
Nuclear Repulsion	1334.87570594	Eh
Electronic Energy	-2409.28706713	Eh
One Electron Energy	-4118.50495926	Eh
Two Electron Energy	1709.21789212	Eh
Potential Energy	-2144.97476073	Eh
Kinetic Energy	1070.56339953	Eh
Virial Ratio	2.00359433
Dispersion correction	-0.016346986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69169	17.63450	-1.05719
y	7.24670	-7.56386	-0.31715
z	3.66384	-2.46235	1.20149
μ [Debye]			4.14697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41136119	Eh
Final Single Point Energy	-1074.42770818
CPCM Dielectric	-0.02392673	Eh
Nuclear Repulsion	1334.87570594	Eh
Dispersion correction	-0.016346986	Eh

Report data

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