Cyfluthrin_CONF190_gas

Title:	Cyfluthrin_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454918
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_CONF190_gas
Cl	-2.457625	3.876464	-1.931526
Cl	-5.306258	3.904897	-1.456271
F	4.272498	-2.452307	2.425257
O	0.540333	0.844525	-1.319325
O	0.695626	2.226712	0.431226
O	2.522377	-3.514564	0.679489
N	2.517088	0.071619	-3.860194
C	-2.039259	0.821205	1.142550
C	-2.263832	2.217875	0.666798
C	-1.423785	1.287955	-0.169328
C	-3.151848	-0.189764	0.999220
C	-1.179365	0.599635	2.361481
C	-3.584429	2.664362	0.172099
C	0.025327	1.533563	-0.283332
C	-3.758658	3.384092	-0.927920
C	1.956110	0.871317	-1.437344
C	2.610861	-0.023051	-0.413378
C	2.250649	0.420909	-2.799276
C	2.252897	-1.363643	-0.348773
C	3.541219	0.488201	0.477808
C	2.817781	-2.191353	0.606382
C	4.122141	-0.335695	1.428353
C	3.746990	-1.661702	1.494455
C	1.223662	-3.883585	0.895128
C	0.806153	-5.078893	0.328086
C	0.355800	-3.130571	1.674487
C	-0.489291	-5.520477	0.544293
C	-0.938799	-3.584028	1.879160
C	-1.369495	-4.775503	1.315856
H	-1.693931	2.981956	1.190373
H	-1.882831	0.875990	-1.060557
H	-3.813854	-0.162149	1.867308
H	-3.760928	-0.017845	0.111413
H	-2.741424	-1.198184	0.925731
H	-0.688025	-0.373598	2.313932
H	-0.408940	1.356541	2.486058
H	-1.803291	0.610420	3.256785
H	-4.465139	2.417309	0.753262
H	2.335705	1.892906	-1.332093
H	1.531333	-1.778491	-1.043187
H	3.809761	1.535407	0.443474
H	4.845384	0.050384	2.133413
H	1.496449	-5.653526	-0.275162
H	0.685654	-2.205962	2.130549
H	-0.812442	-6.452313	0.099694
H	-1.611045	-3.001319	2.496024
H	-2.379978	-5.123540	1.480485

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	1.715326
Cl2	C15	1.716234
F3	C23	1.329514
O4	C16	1.420940
O4	C14	1.346583
O5	C14	1.200146
O6	C24	1.367237
O6	C21	1.357754
N7	C18	1.148277
C8	C12	1.508079
C8	C9	1.492468
C8	C10	1.522395
C8	C11	1.510118
C9	C13	1.479207
C9	H30	1.087537
C9	C10	1.506498
C10	H31	1.083848
C10	C14	1.474193
C11	H34	1.091219
C11	H33	1.090292
C11	H32	1.092058
C12	H36	1.087189
C12	H37	1.091315
C12	H35	1.091265
C13	H38	1.083714
C13	C15	1.326050
C16	C17	1.509006
C16	C18	1.464404
C16	H39	1.094904
C17	C20	1.386058
C17	C19	1.389064
C19	H40	1.083958
C19	C21	1.384384
C20	C22	1.385572
C20	H41	1.081635
C21	C23	1.390192
C22	H42	1.081317
C22	C23	1.379638
C24	C26	1.388386
C24	C25	1.387304
C25	H43	1.081952
C25	C27	1.385611
C26	H44	1.082450
C26	C28	1.386903
C27	C29	1.387463
C27	H45	1.081856
C28	C29	1.386515
C28	H46	1.082583
C29	H47	1.081346

Total SCF energy

	Value	Units
Total Energy	-2149.91084582	Eh
Nuclear Repulsion	3010.36929039	Eh
Electronic Energy	-5160.28013621	Eh
One Electron Energy	-8933.61252467	Eh
Two Electron Energy	3773.33238846	Eh
Potential Energy	-4293.45811992	Eh
Kinetic Energy	2143.54727410	Eh
Virial Ratio	2.00296871
Dispersion correction	-0.027348045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.77506	1.75537	-1.01968
y	-21.52055	21.43917	-0.08137
z	19.07829	-17.59142	1.48687
μ [Debye]			4.58733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91084582	Eh
Final Single Point Energy	-2149.93819387
Nuclear Repulsion	3010.36929039	Eh
Dispersion correction	-0.027348045	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License