Cyfluthrin_beta_CONF134_water

Title:	Cyfluthrin_beta_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455625
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_CONF134_water
Cl	-5.395804	2.070956	-0.153496
Cl	-5.365997	4.892033	0.440885
F	4.409437	-2.876537	1.931386
O	0.927917	1.737908	-0.418179
O	-0.652618	0.158030	-0.363954
O	2.567556	-3.739439	0.262136
N	3.374451	2.461765	-2.511234
C	-1.571366	1.772951	2.167436
C	-2.463234	2.084457	1.002200
C	-0.958101	2.202290	0.846828
C	-1.487593	0.338425	2.627285
C	-1.441543	2.760998	3.300502
C	-3.263754	3.313062	0.941504
C	-0.259699	1.246168	-0.024849
C	-4.502045	3.402141	0.473004
C	1.736642	0.883771	-1.224878
C	2.486038	-0.122833	-0.389258
C	2.653242	1.778696	-1.932038
C	2.175448	-1.471257	-0.515023
C	3.437582	0.300246	0.529253
C	2.829809	-2.406932	0.270488
C	4.091345	-0.630770	1.320567
C	3.784807	-1.965947	1.179030
C	2.043334	-4.323292	-0.871096
C	0.884148	-5.068937	-0.731031
C	2.689291	-4.217598	-2.095251
C	0.366265	-5.728164	-1.838130
C	2.154131	-4.872080	-3.194958
C	0.994795	-5.628614	-3.071432
H	-2.900021	1.214640	0.525085
H	-0.549729	3.206096	0.838028
H	-2.198849	0.180082	3.439421
H	-1.721574	-0.381593	1.847058
H	-0.492072	0.113039	3.013524
H	-1.386003	3.795031	2.963475
H	-2.290121	2.673074	3.981050
H	-0.535636	2.554626	3.872511
H	-2.812325	4.229913	1.301568
H	1.136128	0.376160	-1.985759
H	1.420944	-1.786210	-1.224616
H	3.682651	1.349413	0.635157
H	4.841474	-0.324474	2.037499
H	0.396190	-5.138124	0.232892
H	3.598979	-3.637343	-2.190951
H	-0.536615	-6.315584	-1.732834
H	2.652755	-4.794172	-4.152215
H	0.586214	-6.140019	-3.932637

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	1.721442
Cl2	C15	1.722563
F3	C23	1.336180
O4	C16	1.426306
O4	C14	1.344228
O5	C14	1.205579
O6	C24	1.378371
O6	C21	1.358095
N7	C18	1.149867
C8	C11	1.508756
C8	C9	1.500080
C8	C12	1.508950
C8	C10	1.518035
C9	C13	1.467647
C9	C10	1.517712
C9	H30	1.083976
C10	H31	1.083730
C10	C14	1.470291
C11	H34	1.091348
C11	H32	1.091111
C11	H33	1.087165
C12	H35	1.088989
C12	H37	1.091078
C12	H36	1.091312
C13	C15	1.326948
C13	H38	1.083536
C16	H39	1.094178
C16	C18	1.463257
C16	C17	1.507683
C17	C20	1.388558
C17	C19	1.389435
C19	H40	1.082587
C19	C21	1.385894
C20	H41	1.082601
C20	C22	1.385776
C21	C23	1.389942
C22	H42	1.081898
C22	C23	1.377206
C24	C25	1.385394
C24	C26	1.388160
C25	H43	1.082607
C25	C27	1.388687
C26	H44	1.083230
C26	C28	1.387119
C27	H45	1.082285
C27	C29	1.387802
C28	H46	1.082144
C28	C29	1.389843
C29	H47	1.081734

Solvation input


CPCM Dielectric	-0.03715041Eh
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	-2149.92546517	Eh
Nuclear Repulsion	2876.86462578	Eh
Electronic Energy	-5026.79009095	Eh
One Electron Energy	-8666.95046253	Eh
Two Electron Energy	3640.16037158	Eh
Potential Energy	-4293.37861617	Eh
Kinetic Energy	2143.45315101	Eh
Virial Ratio	2.00301957
Dispersion correction	-0.023435998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.29801	-13.60349	-0.30549
y	-14.72505	14.59154	-0.13352
z	6.74263	-5.74391	0.99872
μ [Debye]			2.67624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92546517	Eh
Final Single Point Energy	-2149.94890117
CPCM Dielectric	-0.03715041	Eh
Nuclear Repulsion	2876.86462578	Eh
Dispersion correction	-0.023435998	Eh

Report data

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