Fipronil_CONF6_gas

Title:	Fipronil_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352403
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H4Cl2F6N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Fipronil_CONF6_gas
Cl	-1.383480	1.822828	2.283021
Cl	-0.674974	-1.922796	-1.485387
S	3.889350	0.969981	0.046048
F	-6.108798	0.395503	0.531843
F	-5.562095	0.954995	-1.472533
F	-5.821159	-1.120346	-0.970261
F	5.490634	-0.153132	-1.675127
F	3.408540	-0.490440	-2.118880
F	4.344480	-1.541553	-0.479914
O	3.621006	2.171165	-0.805956
N	0.197104	-0.043830	0.622711
N	0.704393	-0.718044	1.671912
N	0.853869	1.325066	-1.215421
N	3.667036	-1.458597	3.303968
C	-1.183614	-0.051224	0.372015
C	1.132116	0.609406	-0.110332
C	2.337014	0.321343	0.508146
C	1.990385	-0.495461	1.608782
C	-2.034194	0.786310	1.086566
C	-1.714166	-0.882086	-0.610799
C	-3.901664	-0.028643	-0.162715
C	-3.394348	0.798606	0.827423
C	-3.071115	-0.871799	-0.885060
C	-5.363198	0.044965	-0.514988
C	4.301508	-0.397131	-1.148181
C	2.895933	-1.043662	2.558254
H	-4.036600	1.454126	1.397779
H	-3.461515	-1.524462	-1.652715
H	1.610158	1.915126	-1.535282
H	-0.071712	1.703621	-1.323045

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.711521
Cl2	C20	1.711111
S3	C17	1.744710
S3	O10	1.496918
S3	C25	1.861465
F4	C24	1.332160
F5	C24	1.335892
F6	C24	1.332273
F7	C25	1.323340
F8	C25	1.322254
F9	C25	1.325945
N11	C16	1.355845
N11	N12	1.346376
N11	C15	1.403312
N12	C18	1.306638
N13	C16	1.345664
N13	H29	1.011165
N13	H30	1.005777
N14	C26	1.150157
C15	C20	1.392027
C15	C19	1.391234
C16	C17	1.384657
C17	C18	1.413761
C18	C26	1.421984
C19	C22	1.384675
C20	C23	1.384426
C21	C24	1.505190
C21	C23	1.386545
C21	C22	1.386392
C22	H27	1.080509
C23	H28	1.080590

Total SCF energy

	Value	Units
Total Energy	-2671.71862204	Eh
Nuclear Repulsion	2992.90725937	Eh
Electronic Energy	-5664.62588141	Eh
One Electron Energy	-9639.17319374	Eh
Two Electron Energy	3974.54731233	Eh
Potential Energy	-5336.79332746	Eh
Kinetic Energy	2665.07470542	Eh
Virial Ratio	2.00249296
Dispersion correction	-0.018457150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10673	-2.98246	-1.87574
y	5.29067	-4.62569	0.66498
z	1.75005	-2.88135	-1.13130
μ [Debye]			5.81869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2671.71862204	Eh
Final Single Point Energy	-2671.73707919
Nuclear Repulsion	2992.90725937	Eh
Dispersion correction	-0.018457150	Eh

Report data

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