Cyfluthrin_beta_CONF133_water

Title:	Cyfluthrin_beta_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455624
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF133_water
Cl	-5.344462	2.233623	-0.207950
Cl	-5.278724	5.079740	0.251159
F	4.169750	-2.906633	2.055778
O	0.838225	1.700646	-0.506401
O	-0.769010	0.169529	-0.238869
O	2.359437	-3.811024	0.358679
N	3.236807	2.203675	-2.706461
C	-1.502418	2.029809	2.199140
C	-2.458580	2.249675	1.065072
C	-0.962942	2.316835	0.810652
C	-1.412703	0.642453	2.786643
C	-1.281750	3.114409	3.224896
C	-3.235082	3.486035	0.919396
C	-0.335610	1.271485	-0.011463
C	-4.449979	3.575853	0.393503
C	1.587848	0.765218	-1.277614
C	2.320388	-0.218447	-0.400856
C	2.514327	1.581662	-2.063495
C	2.001920	-1.566405	-0.484653
C	3.263746	0.227298	0.517584
C	2.638845	-2.480301	0.340692
C	3.892287	-0.679729	1.354551
C	3.575305	-2.018050	1.254751
C	2.046396	-4.452436	-0.818864
C	2.783672	-4.251315	-1.978031
C	0.995073	-5.354455	-0.785195
C	2.446691	-4.963494	-3.119962
C	0.678051	-6.068883	-1.932418
C	1.396451	-5.872384	-3.103440
H	-2.936956	1.347911	0.700375
H	-0.539299	3.306223	0.683337
H	-2.066906	0.577000	3.657592
H	-1.713346	-0.141450	2.095702
H	-0.396165	0.430304	3.122888
H	-1.234442	4.112953	2.793173
H	-2.083105	3.103820	3.965426
H	-0.341645	2.942956	3.751443
H	-2.781186	4.412071	1.251241
H	0.946369	0.237129	-1.990124
H	1.254812	-1.902721	-1.192749
H	3.516534	1.277529	0.589390
H	4.631309	-0.353842	2.074456
H	3.611818	-3.553769	-1.997230
H	0.433916	-5.498956	0.129186
H	3.016463	-4.808419	-4.026621
H	-0.141249	-6.775288	-1.908459
H	1.141425	-6.425236	-3.997417

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	C15	1.721461
Cl2	C15	1.723008
F3	C23	1.335885
O4	C16	1.425388
O4	C14	1.344259
O5	C14	1.205760
O6	C21	1.359859
O6	C24	1.376957
N7	C18	1.149906
C8	C11	1.509293
C8	C9	1.499566
C8	C12	1.509048
C8	C10	1.517009
C9	C13	1.467230
C9	C10	1.518609
C9	H30	1.083986
C10	H31	1.083776
C10	C14	1.470434
C11	H34	1.091521
C11	H32	1.091246
C11	H33	1.087331
C12	H35	1.088904
C12	H37	1.091075
C12	H36	1.091177
C13	C15	1.326878
C13	H38	1.083368
C16	C18	1.463746
C16	H39	1.094552
C16	C17	1.507619
C17	C19	1.387600
C17	C20	1.390016
C19	H40	1.082903
C19	C21	1.386389
C20	H41	1.082609
C20	C22	1.385018
C21	C23	1.387853
C22	C23	1.378964
C22	H42	1.081952
C24	C25	1.388414
C24	C26	1.385659
C25	C27	1.387358
C25	H43	1.082943
C26	H44	1.082530
C26	C28	1.388175
C27	H45	1.081998
C27	C29	1.389013
C28	H46	1.082051
C28	C29	1.387805
C29	H47	1.081609

Solvation input


CPCM Dielectric	-0.03769245Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92540365	Eh
Nuclear Repulsion	2871.36125964	Eh
Electronic Energy	-5021.28666329	Eh
One Electron Energy	-8655.91258795	Eh
Two Electron Energy	3634.62592467	Eh
Potential Energy	-4293.37999029	Eh
Kinetic Energy	2143.45458664	Eh
Virial Ratio	2.00301887
Dispersion correction	-0.023436253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82717	-14.94731	-0.12013
y	-14.24987	14.31025	0.06038
z	7.33476	-6.28689	1.04787
μ [Debye]			2.68530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92540365	Eh
Final Single Point Energy	-2149.9488399
CPCM Dielectric	-0.03769245	Eh
Nuclear Repulsion	2871.36125964	Eh
Dispersion correction	-0.023436253	Eh

Report data

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