FIPRONIL_1

Title:	FIPRONIL_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285616
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H5Cl2F6N4OS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

31
FIPRONIL_1
Cl	0.856191	-2.277988	1.172334
Cl	1.358431	2.674879	-0.869951
S	-3.874844	0.524110	-1.063350
F	5.955333	-1.242505	0.778262
F	5.825868	-0.746179	-1.319722
F	6.153757	0.810437	0.139751
F	-4.404337	-1.272759	0.845072
F	-3.520618	-2.057444	-0.974617
F	-5.595923	-1.429743	-0.945287
O	-4.698136	1.506566	-0.372277
N	-0.128320	0.348920	0.207619
N	-0.746887	0.873401	1.298081
N	-0.744063	-0.408458	-1.924562
N	-3.569641	1.880299	2.920626
C	1.280256	0.177929	0.145232
C	-1.054844	0.098590	-0.737398
C	-2.310183	0.469251	-0.207970
C	-2.058760	0.951478	1.062859
C	1.854760	-1.019604	0.573264
C	2.081593	1.210409	-0.347257
C	4.008820	-0.148151	0.024847
C	3.227597	-1.182555	0.512750
C	3.452456	1.045730	-0.407599
C	5.513055	-0.334611	-0.088225
C	-4.396415	-1.180489	-0.471471
C	-2.932568	1.469176	2.061235
H	3.676540	-2.106006	0.849897
H	4.076135	1.845539	-0.781537
H	-1.463848	-0.618637	-2.591851
H	0.207340	-0.610566	-2.175971
H	-0.222507	1.142900	2.115839

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.714513
Cl2	C20	1.714889
S3	C25	1.878301
S3	C17	1.784054
S3	O10	1.456232
F4	C24	1.330669
F5	C24	1.335599
F6	C24	1.331768
F7	C25	1.319796
F8	C25	1.337620
F9	C25	1.313563
N11	C15	1.420287
N11	N12	1.358975
N11	C16	1.346911
N12	C18	1.335079
N12	H31	1.008133
N13	C16	1.327795
N13	H30	1.004600
N13	H29	1.003763
N14	C26	1.146053
C15	C20	1.396675
C15	C19	1.395475
C16	C17	1.411935
C17	C18	1.382303
C18	C26	1.424186
C19	C22	1.383798
C20	C23	1.382037
C21	C24	1.519959
C21	C23	1.386327
C21	C22	1.385045
C22	H27	1.080731
C23	H28	1.080972

Total SCF energy

	Value	Units
Total Energy	-2672.05214337	Eh
Nuclear Repulsion	2999.18259050	Eh
Electronic Energy	-5671.23473387	Eh
One Electron Energy	-9623.96392560	Eh
Two Electron Energy	3952.72919174	Eh
Potential Energy	-5337.31546975	Eh
Kinetic Energy	2665.26332638	Eh
Virial Ratio	2.00254715
Dispersion correction	-0.019302743	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15663	2.28264	1.12600
y	4.65172	-4.95842	-0.30670
z	-1.41838	0.45491	-0.96347
μ [Debye]			3.84663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.05214337	Eh
Final Single Point Energy	-2672.07151324
Nuclear Repulsion	2999.1825905	Eh
Zero point vibrational energy	0.17617558	Eh
Dispersion correction	-0.019302743	Eh


Total enthalpy	-2671.86968289	Eh
Final Gibbs free energy	-2671.9489318	Eh

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