prosulfocarb_CONF214_water

Title:	prosulfocarb_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365919
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_CONF214_water
S	0.117886	0.734010	1.767068
O	0.070542	1.722354	-0.667122
N	-1.749004	0.494362	-0.140414
C	-2.556235	-0.262777	0.804576
C	-2.256220	0.598841	-1.508391
C	-3.730578	0.531526	1.361650
C	-1.489852	-0.259234	-2.512234
C	-0.560370	1.045844	0.130864
C	-3.325794	1.738587	2.192193
C	-1.312703	-1.707011	-2.080442
C	1.884614	0.893910	1.359948
C	2.346989	-0.137116	0.372550
C	2.244964	-1.497175	0.661977
C	2.874550	0.248542	-0.855621
C	2.655412	-2.448459	-0.259481
C	3.286618	-0.703071	-1.780858
C	3.173151	-2.054120	-1.488122
H	-1.928147	-0.625991	1.618656
H	-2.924410	-1.152269	0.290937
H	-2.262315	1.642169	-1.828045
H	-3.298611	0.281351	-1.480175
H	-4.379997	0.846330	0.539959
H	-4.324331	-0.154146	1.970992
H	-2.045269	-0.218957	-3.452901
H	-0.513209	0.181829	-2.718327
H	-2.728676	1.447179	3.057892
H	-2.744914	2.458989	1.614194
H	-4.206744	2.262623	2.564184
H	-2.270460	-2.188503	-1.871566
H	-0.819045	-2.284549	-2.862711
H	-0.695009	-1.788795	-1.182981
H	2.099709	1.904956	1.019283
H	2.380275	0.765933	2.324128
H	1.832976	-1.815067	1.612550
H	2.964859	1.301288	-1.093150
H	2.568991	-3.500477	-0.020012
H	3.690385	-0.385090	-2.733481
H	3.487655	-2.796791	-2.209731

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	1.820067
S1	C8	1.798454
O2	C8	1.221678
N3	C5	1.462718
N3	C4	1.455296
N3	C8	1.338124
C4	H18	1.090479
C4	H19	1.091134
C4	C6	1.523263
C5	H21	1.090034
C5	H20	1.091215
C5	C7	1.526864
C6	C9	1.520082
C6	H22	1.093628
C6	H23	1.092697
C7	C10	1.521146
C7	H24	1.093144
C7	H25	1.091257
C9	H27	1.091093
C9	H28	1.090442
C9	H26	1.091285
C10	H31	1.092552
C10	H29	1.092137
C10	H30	1.090501
C11	H32	1.088362
C11	H33	1.091651
C11	C12	1.500587
C12	C13	1.394252
C12	C14	1.391207
C13	C15	1.386540
C13	H34	1.083687
C14	H35	1.082982
C14	C16	1.389759
C15	H36	1.082384
C15	C17	1.390365
C16	C17	1.387048
C16	H37	1.082419
C17	H38	1.082216

Solvation input


CPCM Dielectric	-0.02565048Eh
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	-1074.40821144	Eh
Nuclear Repulsion	1399.84920478	Eh
Electronic Energy	-2474.25741621	Eh
One Electron Energy	-4248.78682920	Eh
Two Electron Energy	1774.52941299	Eh
Potential Energy	-2144.96322284	Eh
Kinetic Energy	1070.55501141	Eh
Virial Ratio	2.00359925
Dispersion correction	-0.019512576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.36808	14.14458	-1.22350
y	-4.04343	2.86406	-1.17937
z	-4.27986	4.57969	0.29983
μ [Debye]			4.38617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40821144	Eh
Final Single Point Energy	-1074.42772401
CPCM Dielectric	-0.02565048	Eh
Nuclear Repulsion	1399.84920478	Eh
Dispersion correction	-0.019512576	Eh

Report data

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