Cyfluthrin_CONF53_gas

Title:	Cyfluthrin_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454999
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_CONF53_gas
Cl	-2.682543	3.746560	-1.660440
Cl	-5.466911	3.652030	-0.909167
F	4.639728	-2.297323	2.308773
O	0.563453	0.809360	-1.318227
O	0.751660	2.217770	0.410631
O	2.314909	-3.140576	1.431536
N	2.469500	-0.119237	-3.858380
C	-1.867294	0.592734	1.200395
C	-2.178721	2.017048	0.868893
C	-1.361641	1.206303	-0.097039
C	-2.944570	-0.451779	1.033397
C	-0.914663	0.297852	2.332124
C	-3.550861	2.438137	0.510203
C	0.072642	1.501727	-0.269277
C	-3.856473	3.176948	-0.547767
C	1.969962	0.837578	-1.477757
C	2.682505	0.006832	-0.434763
C	2.227394	0.299908	-2.816799
C	2.119534	-1.193657	-0.010618
C	3.897532	0.429052	0.069630
C	2.776356	-1.974611	0.925700
C	4.569013	-0.356063	0.997257
C	4.009700	-1.540679	1.413166
C	1.116849	-3.639380	0.989853
C	0.020777	-3.571669	1.834585
C	1.020462	-4.239628	-0.257024
C	-1.188996	-4.113051	1.422980
C	-0.195587	-4.768715	-0.661113
C	-1.302318	-4.705828	0.174317
H	-1.609558	2.756462	1.427792
H	-1.858084	0.850354	-0.992455
H	-2.497742	-1.428688	0.841167
H	-3.545436	-0.534420	1.941449
H	-3.619675	-0.226723	0.207528
H	-0.392326	-0.644945	2.160288
H	-0.165436	1.072980	2.475491
H	-1.472368	0.200831	3.265221
H	-4.362912	2.147724	1.166627
H	2.347846	1.865371	-1.445466
H	1.166822	-1.516944	-0.409816
H	4.328268	1.369481	-0.247498
H	5.520638	-0.046221	1.407345
H	0.122469	-3.114965	2.810546
H	1.888329	-4.294982	-0.901855
H	-2.044610	-4.070944	2.084161
H	-0.275031	-5.236727	-1.633076
H	-2.246879	-5.125187	-0.144529

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	1.714821
Cl2	C15	1.717505
F3	C23	1.330999
O4	C16	1.415808
O4	C14	1.349283
O5	C14	1.198356
O6	C24	1.370853
O6	C21	1.352138
N7	C18	1.148559
C8	C12	1.508400
C8	C9	1.495176
C8	C10	1.521672
C8	C11	1.509775
C9	C13	1.479440
C9	H30	1.087680
C9	C10	1.502648
C10	H31	1.083940
C10	C14	1.474486
C11	H32	1.091311
C11	H33	1.091983
C11	H34	1.090173
C12	H36	1.087529
C12	H37	1.091384
C12	H35	1.091435
C13	H38	1.083817
C13	C15	1.326100
C16	C17	1.511851
C16	C18	1.465740
C16	H39	1.095535
C17	C20	1.381656
C17	C19	1.392124
C19	C21	1.384917
C19	H40	1.082374
C20	C22	1.388447
C20	H41	1.081901
C21	C23	1.395370
C22	H42	1.081556
C22	C23	1.374455
C24	C25	1.385471
C24	C26	1.387188
C25	H43	1.082321
C25	C27	1.387827
C26	H44	1.082619
C26	C28	1.386361
C27	H45	1.082132
C27	C29	1.386862
C28	C29	1.388075
C28	H46	1.081692
C29	H47	1.081536

Total SCF energy

	Value	Units
Total Energy	-2149.91064100	Eh
Nuclear Repulsion	3031.84485482	Eh
Electronic Energy	-5181.75549583	Eh
One Electron Energy	-8976.72666130	Eh
Two Electron Energy	3794.97116547	Eh
Potential Energy	-4293.45276903	Eh
Kinetic Energy	2143.54212803	Eh
Virial Ratio	2.00297102
Dispersion correction	-0.028058812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50797	-0.51610	-1.02407
y	-22.36012	21.95765	-0.40247
z	14.20636	-13.01554	1.19082
μ [Debye]			4.12112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.910641	Eh
Final Single Point Energy	-2149.93869981
Nuclear Repulsion	3031.84485482	Eh
Dispersion correction	-0.028058812	Eh

Report data

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