Cyfluthrin_CONF34_water

Title:	Cyfluthrin_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455264
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_CONF34_water
Cl	-4.225255	4.181114	0.455754
Cl	-5.442850	3.587981	-2.089225
F	5.079207	-3.440476	0.840259
O	1.087180	1.058469	-1.027140
O	0.357845	1.920055	0.911309
O	2.487018	-3.588793	0.218675
N	3.604898	2.305922	-2.766265
C	-2.176427	0.198978	0.160192
C	-2.448947	1.647125	-0.118855
C	-1.193060	1.001279	-0.672509
C	-2.928059	-0.880820	-0.578104
C	-1.842104	-0.184934	1.580044
C	-3.476691	2.084552	-1.070551
C	0.121867	1.391618	-0.143901
C	-4.265034	3.140336	-0.915000
C	2.436412	1.272135	-0.668658
C	3.128783	-0.013862	-0.259534
C	3.081186	1.844848	-1.852291
C	2.438828	-1.213915	-0.198844
C	4.482470	0.030204	0.055169
C	3.103158	-2.372392	0.180527
C	5.150972	-1.125734	0.419652
C	4.452809	-2.314476	0.483965
C	1.275249	-3.676377	0.870233
C	1.095566	-3.130705	2.134252
C	0.255773	-4.369224	0.237468
C	-0.127474	-3.290835	2.768655
C	-0.961795	-4.524790	0.886987
C	-1.159774	-3.983802	2.149604
H	-2.284492	2.302332	0.728738
H	-1.199875	0.766743	-1.730521
H	-3.070397	-0.659097	-1.634770
H	-2.381309	-1.822960	-0.511639
H	-3.910017	-1.036922	-0.129542
H	-2.745087	-0.538563	2.078995
H	-1.115126	-0.997584	1.600707
H	-1.448315	0.639013	2.169612
H	-3.602122	1.510711	-1.980942
H	2.526327	2.011052	0.133917
H	1.387313	-1.275191	-0.447179
H	5.026118	0.965868	0.013969
H	6.204167	-1.102299	0.665223
H	1.897962	-2.593375	2.624443
H	0.413955	-4.785845	-0.749021
H	-0.271824	-2.868258	3.754205
H	-1.759825	-5.065755	0.396101
H	-2.111437	-4.101927	2.649900

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	1.721560
Cl2	C15	1.722336
F3	C23	1.336860
O4	C14	1.350159
O4	C16	1.412299
O5	C14	1.203495
O6	C21	1.364080
O6	C24	1.378616
N7	C18	1.149875
C8	C12	1.508357
C8	C10	1.517922
C8	C9	1.499755
C8	C11	1.508640
C9	C10	1.516872
C9	H30	1.083861
C9	C13	1.467421
C10	H31	1.083717
C10	C14	1.469974
C11	H33	1.091321
C11	H32	1.089020
C11	H34	1.090787
C12	H37	1.086991
C12	H35	1.090589
C12	H36	1.090561
C13	H38	1.083438
C13	C15	1.326786
C16	C18	1.464487
C16	C17	1.516756
C16	H39	1.094628
C17	C20	1.390485
C17	C19	1.385586
C19	C21	1.388282
C19	H40	1.082178
C20	C22	1.384173
C20	H41	1.082921
C21	C23	1.384553
C22	H42	1.081700
C22	C23	1.380100
C24	C26	1.385554
C24	C25	1.388448
C25	C27	1.387060
C25	H43	1.082982
C26	H44	1.082476
C26	C28	1.388722
C27	C29	1.388910
C27	H45	1.081997
C28	C29	1.387828
C28	H46	1.081880
C29	H47	1.081625

Solvation input


CPCM Dielectric	-0.03790884Eh
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	-2149.92366075	Eh
Nuclear Repulsion	2959.10765005	Eh
Electronic Energy	-5109.03131081	Eh
One Electron Energy	-8830.53251210	Eh
Two Electron Energy	3721.50120129	Eh
Potential Energy	-4293.37546621	Eh
Kinetic Energy	2143.45180545	Eh
Virial Ratio	2.00301936
Dispersion correction	-0.026615629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91566	-2.03908	-1.12342
y	-24.48847	23.15330	-1.33517
z	10.55655	-9.59550	0.96105
μ [Debye]			5.06346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92366075	Eh
Final Single Point Energy	-2149.95027638
CPCM Dielectric	-0.03790884	Eh
Nuclear Repulsion	2959.10765005	Eh
Dispersion correction	-0.026615629	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License