dithiopyr_CONF39_water

Title:	dithiopyr_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378500
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F5NO2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
dithiopyr_CONF39_water
S	2.767572	0.889655	2.033114
S	-3.610293	0.766120	-0.995169
F	2.847087	-1.521248	-1.863621
F	3.284220	-1.833687	0.222082
F	2.145070	-3.290449	-0.870947
F	-3.256319	-2.035174	0.676757
F	-2.023784	-3.587949	-0.222864
O	3.124537	1.122545	-0.556237
O	-2.992073	0.842899	1.554187
N	-0.032354	-1.963824	-0.500048
C	0.206096	3.093545	-0.543966
C	-0.179045	2.175740	0.632113
C	-0.134378	0.709056	0.304526
C	1.086013	0.056338	0.088521
C	-1.295649	-0.057503	0.149204
C	0.198324	4.535254	-0.054046
C	-0.717119	2.923649	-1.741396
C	1.069633	-1.262210	-0.351492
C	-1.188298	-1.395127	-0.222845
C	2.398224	0.749371	0.330912
C	-2.641739	0.542174	0.440539
C	2.345681	-1.990365	-0.717424
C	-2.398546	-2.297820	-0.346427
C	4.352115	1.747879	1.972548
C	-5.148883	1.379865	-0.284837
H	-1.169199	2.465822	0.980310
H	0.493916	2.375651	1.468120
H	1.222042	2.853899	-0.865314
H	-0.798712	4.829799	0.281205
H	0.495587	5.219037	-0.850193
H	0.886501	4.678672	0.780528
H	-0.408181	3.584084	-2.553010
H	-0.707910	1.905434	-2.134039
H	-1.748040	3.173703	-1.484797
H	-2.930835	-2.179074	-1.291091
H	4.273644	2.670630	1.403353
H	5.124690	1.108756	1.553083
H	4.611290	1.990468	3.000563
H	-5.834715	1.530499	-1.115819
H	-5.578044	0.652650	0.400255
H	-4.992921	2.329661	0.220514

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	C20	1.747452
S1	C24	1.803051
S2	C25	1.802363
S2	C21	1.746284
F3	C22	1.336131
F4	C22	1.337189
F5	C22	1.324399
F6	C23	1.360758
F7	C23	1.349128
O8	C20	1.205746
O9	C21	1.205563
N10	C18	1.314803
N10	C19	1.317750
C11	C16	1.522697
C11	H28	1.092173
C11	C12	1.540734
C11	C17	1.521522
C12	C13	1.503486
C12	H26	1.088942
C12	H27	1.091672
C13	C14	1.400733
C13	C15	1.400103
C14	C20	1.503644
C14	C18	1.390125
C15	C21	1.502147
C15	C19	1.392545
C16	H31	1.091178
C16	H30	1.090768
C16	H29	1.092351
C17	H33	1.091336
C17	H34	1.091407
C17	H32	1.091024
C18	C22	1.514072
C19	C23	1.514869
C23	H35	1.090790
C24	H38	1.087583
C24	H36	1.087019
C24	H37	1.086877
C25	H39	1.087928
C25	H41	1.087114
C25	H40	1.087369

Solvation input


CPCM Dielectric	-0.03322671Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2082.24931215	Eh
Nuclear Repulsion	2832.82357262	Eh
Electronic Energy	-4915.07288478	Eh
One Electron Energy	-8506.20676209	Eh
Two Electron Energy	3591.13387731	Eh
Potential Energy	-4158.35344549	Eh
Kinetic Energy	2076.10413334	Eh
Virial Ratio	2.00295996
Dispersion correction	-0.023964471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.37074	8.40089	-0.96985
y	48.24659	-45.68448	2.56211
z	1.72699	-1.75094	-0.02395
μ [Debye]			6.96359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24931215	Eh
Final Single Point Energy	-2082.27327662
CPCM Dielectric	-0.03322671	Eh
Nuclear Repulsion	2832.82357262	Eh
Dispersion correction	-0.023964471	Eh

Report data

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