Cyfluthrin_beta_CONF264_water

Title:	Cyfluthrin_beta_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455640
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_CONF264_water
Cl	-1.584875	5.000851	1.637711
Cl	-4.378080	5.736047	1.582465
F	2.793938	-2.882160	-2.922448
O	0.266803	0.975336	1.293877
O	0.596014	2.232180	-0.525431
O	0.689608	-3.424818	-1.282092
N	2.113551	-0.495493	3.596789
C	-2.499537	1.505281	-0.823726
C	-2.286056	2.951856	-0.536328
C	-1.616907	1.929733	0.346232
C	-1.882980	0.912872	-2.065879
C	-3.808618	0.864500	-0.436950
C	-3.356963	3.804782	0.024859
C	-0.158461	1.764562	0.290592
C	-3.137973	4.723640	0.953835
C	1.645105	0.624627	1.282367
C	1.976933	-0.334827	0.165935
C	1.889572	0.005842	2.586071
C	1.208925	-1.481443	-0.010089
C	3.029662	-0.060652	-0.691958
C	1.487111	-2.339561	-1.056108
C	3.323269	-0.925608	-1.736182
C	2.544460	-2.047466	-1.910735
C	1.207821	-4.685862	-1.102216
C	0.514712	-5.722490	-1.713634
C	2.332335	-4.939581	-0.329712
C	0.956487	-7.025831	-1.550050
C	2.764849	-6.251842	-0.181319
C	2.085539	-7.298106	-0.787337
H	-1.617920	3.467103	-1.222188
H	-2.053769	1.760714	1.323902
H	-1.604027	-0.129783	-1.903369
H	-2.609996	0.937056	-2.879339
H	-1.000566	1.451551	-2.405060
H	-4.210592	1.259417	0.496345
H	-4.555565	1.021568	-1.217256
H	-3.681792	-0.211910	-0.312430
H	-4.365263	3.696691	-0.358134
H	2.281722	1.513015	1.219243
H	0.385156	-1.713988	0.654444
H	3.623584	0.833566	-0.556859
H	4.136141	-0.719272	-2.419547
H	-0.362550	-5.507489	-2.310448
H	2.869110	-4.139414	0.164042
H	0.415766	-7.831775	-2.028517
H	3.642000	-6.450756	0.420234
H	2.430099	-8.316133	-0.665845

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	1.719490
Cl2	C15	1.719886
F3	C23	1.335109
O4	C14	1.345477
O4	C16	1.422268
O5	C14	1.205733
O6	C24	1.375184
O6	C21	1.365600
N7	C18	1.150241
C8	C9	1.490218
C8	C10	1.525777
C8	C12	1.507942
C8	C11	1.507990
C9	H30	1.087331
C9	C13	1.479613
C9	C10	1.507119
C10	C14	1.468823
C10	H31	1.084092
C11	H34	1.088059
C11	H32	1.091492
C11	H33	1.091263
C12	H36	1.091548
C12	H37	1.090985
C12	H35	1.090221
C13	H38	1.083991
C13	C15	1.324860
C16	C17	1.509000
C16	C18	1.463661
C16	H39	1.094760
C17	C19	1.391240
C17	C20	1.385421
C19	C21	1.381271
C19	H40	1.083640
C20	C22	1.387356
C20	H41	1.081952
C21	C23	1.390573
C22	C23	1.376800
C22	H42	1.081815
C24	C25	1.388823
C24	C26	1.387684
C25	C27	1.385865
C25	H43	1.082590
C26	C28	1.389647
C26	H44	1.082676
C27	C29	1.389469
C27	H45	1.082061
C28	C29	1.386863
C28	H46	1.082047
C29	H47	1.081601

Solvation input


CPCM Dielectric	-0.03736795Eh
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	-2149.92322030	Eh
Nuclear Repulsion	2922.90484445	Eh
Electronic Energy	-5072.82806474	Eh
One Electron Energy	-8759.34392760	Eh
Two Electron Energy	3686.51586285	Eh
Potential Energy	-4293.38725817	Eh
Kinetic Energy	2143.46403787	Eh
Virial Ratio	2.00301343
Dispersion correction	-0.025243017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08828	-0.58490	-0.67318
y	-29.88256	29.73653	-0.14603
z	-13.97653	12.60845	-1.36808
μ [Debye]			3.89329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9232203	Eh
Final Single Point Energy	-2149.94846331
CPCM Dielectric	-0.03736795	Eh
Nuclear Repulsion	2922.90484445	Eh
Dispersion correction	-0.025243017	Eh

Report data

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