dithiopyr_CONF4_gas

Title:	dithiopyr_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378534
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_CONF4_gas
S	2.887807	0.891235	1.938585
S	-3.697590	0.597060	-0.678866
F	2.894627	-1.507609	-1.887448
F	3.401662	-1.791613	0.186328
F	2.266037	-3.287814	-0.858889
F	-2.869298	-2.407542	-1.319435
F	-3.117236	-2.261428	0.848160
O	3.061312	1.282369	-0.657085
O	-2.818169	0.723138	1.789846
N	0.075404	-2.026440	-0.390984
C	0.098813	3.002443	-0.671895
C	-0.162977	2.140557	0.579563
C	-0.096008	0.661519	0.313331
C	1.137933	0.050105	0.060355
C	-1.238412	-0.147341	0.252031
C	0.158584	4.468183	-0.258329
C	-0.947488	2.784429	-1.755727
C	1.158413	-1.285769	-0.326936
C	-1.091171	-1.489933	-0.086273
C	2.425565	0.808487	0.241187
C	-2.576617	0.408880	0.657194
C	2.443927	-1.984429	-0.726746
C	-2.218300	-2.491833	-0.136910
C	4.431122	1.815704	1.804527
C	-5.136471	1.230015	0.204832
H	-1.128379	2.416604	1.002225
H	0.574147	2.394565	1.345124
H	1.070997	2.732071	-1.088378
H	-0.789592	4.796677	0.173263
H	0.367669	5.106924	-1.116896
H	0.939741	4.646058	0.482282
H	-0.726380	3.403035	-2.626245
H	-0.981433	1.749641	-2.098643
H	-1.947225	3.048421	-1.406780
H	-1.821276	-3.502636	-0.027686
H	5.153740	1.271542	1.202004
H	4.816225	1.925551	2.815689
H	4.263385	2.799579	1.374151
H	-5.480216	0.511295	0.944227
H	-4.913958	2.176199	0.691370
H	-5.915473	1.381811	-0.538872

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	1.761157
S1	C24	1.804005
S2	C25	1.803312
S2	C21	1.754152
F3	C22	1.333311
F4	C22	1.337213
F5	C22	1.322089
F6	C23	1.352505
F7	C23	1.353342
O8	C20	1.198178
O9	C21	1.200003
N10	C18	1.313623
N10	C19	1.319692
C11	C16	1.524140
C11	H28	1.091651
C11	C17	1.522159
C11	C12	1.541924
C12	C13	1.504300
C12	H26	1.089425
C12	H27	1.092683
C13	C14	1.400155
C13	C15	1.401106
C14	C20	1.505271
C14	C18	1.391033
C15	C21	1.504770
C15	C19	1.392366
C16	H31	1.091032
C16	H30	1.090341
C16	H29	1.092345
C17	H32	1.090580
C17	H34	1.091297
C17	H33	1.090656
C18	C22	1.516747
C19	C23	1.508903
C23	H35	1.091458
C24	H37	1.087575
C24	H38	1.086908
C24	H36	1.086887
C25	H41	1.087650
C25	H40	1.086966
C25	H39	1.086933

Total SCF energy

	Value	Units
Total Energy	-2082.23985232	Eh
Nuclear Repulsion	2835.89139629	Eh
Electronic Energy	-4918.13124861	Eh
One Electron Energy	-8512.07760747	Eh
Two Electron Energy	3593.94635886	Eh
Potential Energy	-4158.39320891	Eh
Kinetic Energy	2076.15335659	Eh
Virial Ratio	2.00293162
Dispersion correction	-0.024056051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.52510	8.30336	-0.22175
y	45.12534	-43.81771	1.30763
z	3.88556	-3.37741	0.50815
μ [Debye]			3.61014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.23985232	Eh
Final Single Point Energy	-2082.26390837
Nuclear Repulsion	2835.89139629	Eh
Dispersion correction	-0.024056051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License