Cyfluthrin_beta_CONF175_gas

Title:	Cyfluthrin_beta_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455369
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_CONF175_gas
Cl	-3.724187	-0.174017	0.461190
Cl	-4.817296	0.101489	-2.195449
F	3.934141	-2.841402	-1.908467
O	0.973570	2.019512	0.507342
O	1.698649	3.193405	-1.252890
O	2.367826	-3.152584	0.194042
N	2.302002	1.457845	3.474178
C	-1.668158	3.552379	-0.016278
C	-1.755537	2.100585	-0.396435
C	-0.633619	2.952183	-0.947377
C	-1.326913	3.895645	1.413698
C	-2.624552	4.539879	-0.642353
C	-2.782262	1.600929	-1.323859
C	0.791290	2.751419	-0.604320
C	-3.653962	0.637696	-1.052544
C	2.320894	1.729542	0.876007
C	2.810686	0.491834	0.170456
C	2.301881	1.573652	2.331822
C	2.347934	-0.760582	0.561632
C	3.665951	0.612695	-0.913552
C	2.727240	-1.894025	-0.138434
C	4.058687	-0.518848	-1.613094
C	3.580383	-1.752275	-1.231368
C	1.155881	-3.398229	0.781681
C	1.139969	-4.287411	1.844327
C	-0.022137	-2.839674	0.303780
C	-0.069940	-4.624898	2.430902
C	-1.223471	-3.177536	0.907480
C	-1.253599	-4.069649	1.969313
H	-1.476381	1.410896	0.391538
H	-0.731825	3.264387	-1.981427
H	-2.247276	4.030603	1.983698
H	-0.744807	3.128140	1.917091
H	-0.769841	4.832836	1.465202
H	-2.815713	4.341457	-1.696194
H	-3.584462	4.520648	-0.124191
H	-2.225272	5.552167	-0.568536
H	-2.842873	2.042741	-2.311097
H	2.972455	2.575614	0.637662
H	1.695072	-0.860446	1.420923
H	4.015077	1.586165	-1.228380
H	4.722016	-0.445440	-2.464034
H	2.069294	-4.713026	2.198753
H	-0.008860	-2.154022	-0.533997
H	-0.082743	-5.322039	3.258009
H	-2.141515	-2.741945	0.537087
H	-2.195084	-4.331573	2.432131

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	1.719070
Cl2	C15	1.716711
F3	C23	1.330340
O4	C16	1.426632
O4	C14	1.343394
O5	C14	1.199706
O6	C21	1.350440
O6	C24	1.369113
N7	C18	1.148211
C8	C9	1.503283
C8	C11	1.509673
C8	C10	1.515735
C8	C12	1.510568
C9	C10	1.512434
C9	C13	1.471032
C9	H30	1.083744
C10	H31	1.084608
C10	C14	1.479311
C11	H34	1.091471
C11	H33	1.086884
C11	H32	1.090954
C12	H36	1.091004
C12	H37	1.090688
C12	H35	1.089263
C13	H38	1.083287
C13	C15	1.327136
C16	C17	1.506526
C16	H39	1.094156
C16	C18	1.464261
C17	C20	1.386059
C17	C19	1.391296
C19	H40	1.083782
C19	C21	1.385156
C20	C22	1.387080
C20	H41	1.081041
C21	C23	1.393718
C22	H42	1.081431
C22	C23	1.376892
C24	C26	1.388560
C24	C25	1.385682
C25	C27	1.386307
C25	H43	1.081855
C26	H44	1.082666
C26	C28	1.386293
C27	C29	1.386512
C27	H45	1.081793
C28	C29	1.387178
C28	H46	1.081543
C29	H47	1.081295

Total SCF energy

	Value	Units
Total Energy	-2149.91155776	Eh
Nuclear Repulsion	3016.91070182	Eh
Electronic Energy	-5166.82225958	Eh
One Electron Energy	-8946.76068711	Eh
Two Electron Energy	3779.93842752	Eh
Potential Energy	-4293.44456050	Eh
Kinetic Energy	2143.53300274	Eh
Virial Ratio	2.00297572
Dispersion correction	-0.025772919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99789	-2.71646	-0.71858
y	18.35838	-17.58878	0.76960
z	8.98672	-9.58537	-0.59865
μ [Debye]			3.07864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91155776	Eh
Final Single Point Energy	-2149.93733068
Nuclear Repulsion	3016.91070182	Eh
Dispersion correction	-0.025772919	Eh

Report data

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