dithiopyr_CONF18_gas

Title:	dithiopyr_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378541
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_CONF18_gas
S	2.904862	1.047927	-1.590693
S	-3.098338	0.987275	-1.570445
F	3.474512	-1.443184	0.658798
F	2.363131	-3.279280	0.664439
F	2.834889	-2.320850	-1.202941
F	-3.168340	-2.183516	-0.797213
F	-2.802573	-2.556190	1.324331
O	2.850363	1.423021	1.027866
O	-3.399733	0.438908	0.981474
N	0.103880	-2.101213	0.114790
C	-0.782285	2.686327	1.572660
C	-0.290188	2.168243	0.206034
C	-0.150853	0.672676	0.130304
C	1.107327	0.053912	0.124868
C	-1.272608	-0.159829	0.084080
C	-0.866022	4.207391	1.519913
C	0.090341	2.227600	2.732983
C	1.174045	-1.333461	0.118336
C	-1.087259	-1.540675	0.096592
C	2.350267	0.899889	0.074862
C	-2.667307	0.403244	0.034374
C	2.478637	-2.104090	0.065103
C	-2.220771	-2.533862	0.105170
C	4.396299	2.048920	-1.403168
C	-4.778082	1.563091	-1.252602
H	0.659555	2.650454	-0.029615
H	-0.988705	2.499468	-0.565370
H	-1.790351	2.302413	1.743587
H	0.120685	4.650124	1.367656
H	-1.263802	4.606649	2.453221
H	-1.513989	4.550605	0.711731
H	-0.308014	2.609303	3.673517
H	0.126616	1.141139	2.817688
H	1.114755	2.585901	2.634857
H	-1.851196	-3.532912	-0.133556
H	5.256772	1.478823	-1.743431
H	4.528002	2.312737	-0.355848
H	4.299981	2.954755	-1.995895
H	-5.413369	0.738153	-0.940409
H	-4.788977	2.339371	-0.491778
H	-5.151480	1.971250	-2.189005

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	1.761694
S1	C24	1.805973
S2	C25	1.803920
S2	C21	1.761342
F3	C22	1.334555
F4	C22	1.324242
F5	C22	1.334854
F6	C23	1.354594
F7	C23	1.351054
O8	C20	1.196654
O9	C21	1.197797
N10	C18	1.317083
N10	C19	1.316566
C11	C12	1.542153
C11	C16	1.524280
C11	H28	1.092155
C11	C17	1.522582
C12	H26	1.090903
C12	C13	1.503951
C12	H27	1.092108
C13	C14	1.402111
C13	C15	1.397689
C14	C18	1.388992
C14	C20	1.504353
C15	C19	1.393286
C15	C21	1.504894
C16	H30	1.090275
C16	H31	1.091245
C16	H29	1.092147
C17	H33	1.090362
C17	H34	1.089694
C17	H32	1.090407
C18	C22	1.516134
C19	C23	1.507098
C23	H35	1.091639
C24	H37	1.088037
C24	H38	1.086802
C24	H36	1.086832
C25	H40	1.087006
C25	H41	1.087598
C25	H39	1.087004

Total SCF energy

	Value	Units
Total Energy	-2082.24075926	Eh
Nuclear Repulsion	2833.87696956	Eh
Electronic Energy	-4916.11772882	Eh
One Electron Energy	-8508.01464934	Eh
Two Electron Energy	3591.89692052	Eh
Potential Energy	-4158.38991869	Eh
Kinetic Energy	2076.14915943	Eh
Virial Ratio	2.00293409
Dispersion correction	-0.023826394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.05151	8.99680	-0.05471
y	44.79666	-43.27380	1.52285
z	5.99036	-7.12477	-1.13441
μ [Debye]			4.82873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24075926	Eh
Final Single Point Energy	-2082.26458566
Nuclear Repulsion	2833.87696956	Eh
Dispersion correction	-0.023826394	Eh

Report data

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