prosulfocarb_CONF53_water

Title:	prosulfocarb_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365876
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_CONF53_water
S	-0.135236	-0.837153	1.488196
O	-0.137773	1.710961	0.804155
N	-1.925546	0.538578	0.076306
C	-2.548849	1.744309	-0.462193
C	-2.658679	-0.705607	-0.113755
C	-3.388612	2.488992	0.565926
C	-2.496284	-1.299984	-1.507178
C	-0.750485	0.658002	0.708344
C	-4.025534	3.731827	-0.034249
C	-1.076075	-1.710789	-1.860778
C	1.597389	-0.372175	1.795632
C	2.467303	-0.626865	0.602196
C	2.707093	0.366642	-0.344390
C	3.033350	-1.885687	0.411206
C	3.488360	0.102955	-1.461351
C	3.817001	-2.149647	-0.702610
C	4.044685	-1.155507	-1.645314
H	-3.176773	1.440740	-1.300703
H	-1.782573	2.399688	-0.876328
H	-3.712878	-0.492507	0.073989
H	-2.371751	-1.436207	0.642507
H	-4.165639	1.822125	0.949032
H	-2.764383	2.767256	1.418229
H	-3.155162	-2.169949	-1.560976
H	-2.872580	-0.591925	-2.250377
H	-4.635198	4.256107	0.701602
H	-3.268762	4.431363	-0.393373
H	-4.670733	3.481232	-0.878085
H	-0.383507	-0.867906	-1.832845
H	-0.695785	-2.470562	-1.178006
H	-1.040446	-2.123724	-2.869411
H	1.636328	0.662785	2.129873
H	1.899701	-0.997855	2.635768
H	2.286633	1.354427	-0.209741
H	2.859997	-2.665823	1.143220
H	3.665740	0.885892	-2.187243
H	4.252902	-3.131728	-0.832636
H	4.656072	-1.359204	-2.514644

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	1.795046
S1	C11	1.820085
O2	C8	1.222014
N3	C8	1.339590
N3	C5	1.456573
N3	C4	1.460231
C4	H18	1.090661
C4	H19	1.090050
C4	C6	1.522098
C5	C7	1.523576
C5	H21	1.089971
C5	H20	1.091785
C6	C9	1.520039
C6	H23	1.092480
C6	H22	1.093276
C7	C10	1.520127
C7	H25	1.093294
C7	H24	1.092636
C9	H26	1.089971
C9	H27	1.091341
C9	H28	1.091393
C10	H31	1.090470
C10	H29	1.091276
C10	H30	1.089978
C11	C12	1.498635
C11	H32	1.088290
C11	H33	1.090274
C12	C13	1.393047
C12	C14	1.393384
C13	C15	1.388348
C13	H34	1.081959
C14	C16	1.387217
C14	H35	1.083747
C15	H36	1.082300
C15	C17	1.388188
C16	H37	1.082312
C16	C17	1.388829
C17	H38	1.082137

Solvation input


CPCM Dielectric	-0.02410160Eh
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	-1074.41113225	Eh
Nuclear Repulsion	1357.81292845	Eh
Electronic Energy	-2432.22406069	Eh
One Electron Energy	-4164.47838106	Eh
Two Electron Energy	1732.25432037	Eh
Potential Energy	-2144.97343764	Eh
Kinetic Energy	1070.56230539	Eh
Virial Ratio	2.00359515
Dispersion correction	-0.017485760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32905	15.11736	-1.21169
y	4.64807	-5.60913	-0.96106
z	-8.94696	8.31543	-0.63152
μ [Debye]			4.24614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41113225	Eh
Final Single Point Energy	-1074.42861801
CPCM Dielectric	-0.0241016	Eh
Nuclear Repulsion	1357.81292845	Eh
Dispersion correction	-0.017485760	Eh

Report data

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