Cyfluthrin_CONF67_gas

Title:	Cyfluthrin_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455006
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_CONF67_gas
Cl	-1.953782	0.045991	-1.416274
Cl	-4.673011	-0.578558	-0.667634
F	4.724466	-3.129439	1.134283
O	0.953128	1.659291	0.273154
O	0.427658	3.599864	-0.700573
O	2.143167	-3.215206	0.595012
N	1.731648	1.387174	-3.026333
C	-2.102403	3.568787	1.149846
C	-2.433476	2.770829	-0.065555
C	-1.162071	2.468262	0.704965
C	-2.853542	3.279079	2.428312
C	-1.736444	5.023893	0.987948
C	-3.516941	1.763428	-0.084352
C	0.124611	2.689899	0.018373
C	-3.392693	0.568003	-0.646347
C	2.166809	1.585463	-0.451865
C	2.877066	0.333392	-0.001114
C	1.902819	1.503842	-1.896425
C	2.148977	-0.849778	0.083800
C	4.226588	0.347284	0.295390
C	2.767397	-2.022813	0.475457
C	4.859554	-0.831402	0.675410
C	4.132880	-1.995303	0.764075
C	0.772315	-3.227618	0.493974
C	0.002413	-2.903113	1.600027
C	0.184521	-3.568027	-0.712745
C	-1.379390	-2.914889	1.489135
C	-1.199328	-3.577857	-0.810546
C	-1.982763	-3.245275	0.284243
H	-2.266045	3.279126	-1.012205
H	-1.188152	1.567304	1.306807
H	-2.261660	3.579785	3.293678
H	-3.790357	3.838600	2.459195
H	-3.093393	2.221696	2.544664
H	-1.060079	5.343715	1.782042
H	-1.257838	5.238762	0.036606
H	-2.638002	5.634804	1.057259
H	-4.472106	2.013603	0.362179
H	2.788383	2.468761	-0.272005
H	1.093082	-0.852451	-0.153029
H	4.797173	1.264747	0.233099
H	5.914814	-0.845056	0.911963
H	0.483428	-2.643536	2.534419
H	0.805035	-3.818325	-1.563352
H	-1.985933	-2.661992	2.348607
H	-1.665329	-3.837315	-1.751547
H	-3.060325	-3.238694	0.197494

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	1.713403
Cl2	C15	1.718799
F3	C23	1.331650
O4	C14	1.346665
O4	C16	1.415671
O5	C14	1.198648
O6	C24	1.374626
O6	C21	1.351206
N7	C18	1.148740
C8	C11	1.510833
C8	C12	1.509129
C8	C9	1.491156
C8	C10	1.514364
C9	H30	1.087449
C9	C10	1.517142
C9	C13	1.479563
C10	H31	1.083799
C10	C14	1.475155
C11	H32	1.090691
C11	H33	1.091623
C11	H34	1.090470
C12	H35	1.091027
C12	H37	1.091248
C12	H36	1.086409
C13	H38	1.083659
C13	C15	1.326769
C16	C17	1.508417
C16	C18	1.470750
C16	H39	1.094952
C17	C20	1.381780
C17	C19	1.391839
C19	H40	1.082132
C19	C21	1.382697
C20	H41	1.082213
C20	C22	1.390813
C21	C23	1.395923
C22	H42	1.081535
C22	C23	1.374984
C24	C25	1.386148
C24	C26	1.384757
C25	H43	1.082517
C25	C27	1.386296
C26	H44	1.082229
C26	C28	1.387335
C27	C29	1.387436
C27	H45	1.081917
C28	H46	1.081646
C28	C29	1.386703
C29	H47	1.081068

Total SCF energy

	Value	Units
Total Energy	-2149.90856853	Eh
Nuclear Repulsion	3109.23109656	Eh
Electronic Energy	-5259.13966509	Eh
One Electron Energy	-9132.05184360	Eh
Two Electron Energy	3872.91217851	Eh
Potential Energy	-4293.45244525	Eh
Kinetic Energy	2143.54387671	Eh
Virial Ratio	2.00296924
Dispersion correction	-0.028457267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.72944	5.87449	-0.85495
y	21.00652	-20.42792	0.57860
z	15.04462	-13.27798	1.76664
μ [Debye]			5.20090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90856853	Eh
Final Single Point Energy	-2149.9370258
Nuclear Repulsion	3109.23109656	Eh
Dispersion correction	-0.028457267	Eh

Report data

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