prosulfocarb_CONF158_gas

Title:	prosulfocarb_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366103
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_CONF158_gas
S	-0.347853	-1.967050	-0.469511
O	-0.115275	0.066084	-2.123912
N	-1.968188	0.120511	-0.812066
C	-2.444968	1.353441	-1.420747
C	-2.705648	-0.419322	0.316660
C	-2.157915	2.611641	-0.606247
C	-2.156923	-0.039713	1.689503
C	-0.807706	-0.411971	-1.257547
C	-0.682424	2.837049	-0.310930
C	-2.923254	-0.736498	2.803478
C	1.424590	-1.939006	-0.867983
C	2.161137	-0.877382	-0.105415
C	2.749574	0.193905	-0.765931
C	2.253481	-0.942592	1.283122
C	3.424493	1.177048	-0.055024
C	2.923754	0.038102	1.994173
C	3.512766	1.103580	1.325614
H	-3.522758	1.254320	-1.576823
H	-1.988879	1.441857	-2.405074
H	-2.770280	-1.508250	0.233160
H	-3.735101	-0.064858	0.223015
H	-2.556152	3.458529	-1.172297
H	-2.726614	2.590444	0.327897
H	-1.100454	-0.308413	1.743672
H	-2.210083	1.043032	1.820567
H	-0.536746	3.773657	0.227693
H	-0.262252	2.040171	0.303528
H	-0.093896	2.880497	-1.226793
H	-2.840357	-1.821450	2.721073
H	-2.538868	-0.452431	3.782462
H	-3.985187	-0.484482	2.783337
H	1.775949	-2.936413	-0.596813
H	1.546681	-1.826026	-1.943502
H	2.668670	0.266942	-1.842230
H	1.785938	-1.765083	1.812005
H	3.875476	2.006107	-0.584492
H	2.987238	-0.027673	3.072612
H	4.035135	1.871894	1.880472

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	1.816899
S1	C8	1.802980
O2	C8	1.207719
N3	C4	1.455310
N3	C5	1.452339
N3	C8	1.352298
C4	H19	1.088455
C4	H18	1.093534
C4	C6	1.526066
C5	C7	1.526401
C5	H21	1.092789
C5	H20	1.094036
C6	C9	1.521543
C6	H23	1.093843
C6	H22	1.093721
C7	H25	1.091943
C7	H24	1.091449
C7	C10	1.521089
C9	H26	1.090216
C9	H28	1.089522
C9	H27	1.090467
C10	H29	1.091230
C10	H31	1.091613
C10	H30	1.089429
C11	C12	1.500352
C11	H33	1.088307
C11	H32	1.091699
C12	C14	1.393131
C12	C13	1.389315
C13	C15	1.388335
C13	H34	1.081804
C14	C16	1.384421
C14	H35	1.083884
C15	C17	1.385406
C15	H36	1.082156
C16	H37	1.082306
C16	C17	1.388938
C17	H38	1.082147

Total SCF energy

	Value	Units
Total Energy	-1074.40143138	Eh
Nuclear Repulsion	1399.47272513	Eh
Electronic Energy	-2473.87415651	Eh
One Electron Energy	-4247.13692662	Eh
Two Electron Energy	1773.26277011	Eh
Potential Energy	-2144.99216888	Eh
Kinetic Energy	1070.59073750	Eh
Virial Ratio	2.00355943
Dispersion correction	-0.019332061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.60157	10.96805	-0.63352
y	10.89162	-10.64962	0.24200
z	9.15909	-8.46724	0.69185
μ [Debye]			2.46248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40143138	Eh
Final Single Point Energy	-1074.42076344
Nuclear Repulsion	1399.47272513	Eh
Dispersion correction	-0.019332061	Eh

Report data

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