dithiopyr_CONF2_gas

Title:	dithiopyr_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378540
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_CONF2_gas
S	2.933820	0.790688	1.983534
S	-3.594455	0.643312	-0.860819
F	3.408169	-1.829792	0.149376
F	2.260422	-3.314105	-0.900001
F	2.882562	-1.524488	-1.916392
F	-2.831299	-2.367950	-1.475032
F	-3.179674	-2.233252	0.678460
O	3.051479	1.265001	-0.602810
O	-2.879233	0.774623	1.661815
N	0.070658	-2.038294	-0.444962
C	-0.652005	2.980399	-0.401325
C	-0.153381	2.075210	0.741606
C	-0.073429	0.619242	0.371670
C	1.152478	0.004635	0.104843
C	-1.229761	-0.162447	0.230276
C	0.200178	2.860849	-1.658214
C	-0.695283	4.421848	0.091524
C	1.160978	-1.315375	-0.338814
C	-1.096398	-1.492405	-0.152379
C	2.440099	0.758376	0.294183
C	-2.572455	0.431927	0.554112
C	2.441773	-2.012288	-0.756463
C	-2.238369	-2.472802	-0.264173
C	4.473993	1.720459	1.847644
C	-5.035258	1.406106	-0.091497
H	-0.806966	2.192054	1.606573
H	0.825438	2.433581	1.063253
H	-1.672267	2.684217	-0.659584
H	0.211144	1.847324	-2.060120
H	1.234969	3.150987	-1.471657
H	-0.188798	3.512471	-2.441268
H	-1.092797	5.084304	-0.677997
H	-1.323778	4.528157	0.976930
H	0.304202	4.780553	0.347439
H	-1.865565	-3.491745	-0.144419
H	5.185688	1.194637	1.216356
H	4.878151	1.802150	2.854030
H	4.297941	2.716136	1.448763
H	-5.483979	0.735810	0.636959
H	-4.771557	2.344918	0.388979
H	-5.748159	1.598199	-0.890220

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	1.760316
S1	C24	1.804182
S2	C25	1.802671
S2	C21	1.758180
F3	C22	1.337075
F4	C22	1.322202
F5	C22	1.333296
F6	C23	1.352309
F7	C23	1.353513
O8	C20	1.197936
O9	C21	1.199400
N10	C18	1.312508
N10	C19	1.321219
C11	C12	1.540871
C11	C17	1.523991
C11	H28	1.093323
C11	C16	1.523246
C12	H27	1.090859
C12	C13	1.504356
C12	H26	1.090410
C13	C14	1.397063
C13	C15	1.402902
C14	C20	1.503976
C14	C18	1.392598
C15	C21	1.503655
C15	C19	1.390323
C16	H30	1.090769
C16	H29	1.090358
C16	H31	1.090453
C17	H33	1.090986
C17	H32	1.090426
C17	H34	1.092306
C18	C22	1.516758
C19	C23	1.509230
C23	H35	1.091590
C24	H36	1.086979
C24	H37	1.087580
C24	H38	1.086956
C25	H40	1.087089
C25	H41	1.087698
C25	H39	1.086874

Total SCF energy

	Value	Units
Total Energy	-2082.24074107	Eh
Nuclear Repulsion	2838.59766117	Eh
Electronic Energy	-4920.83840224	Eh
One Electron Energy	-8517.48412974	Eh
Two Electron Energy	3596.64572750	Eh
Potential Energy	-4158.39654055	Eh
Kinetic Energy	2076.15579948	Eh
Virial Ratio	2.00293087
Dispersion correction	-0.024216288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.03307	7.77196	-0.26111
y	45.46123	-44.18155	1.27968
z	5.50626	-4.92665	0.57961
μ [Debye]			3.63193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24074107	Eh
Final Single Point Energy	-2082.26495736
Nuclear Repulsion	2838.59766117	Eh
Dispersion correction	-0.024216288	Eh

Report data

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