Cyphenothrin_RS_CONF65_water

Title:	Cyphenothrin_RS_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420107
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF65_water
O	-1.719732	3.512325	1.911869
O	-1.341027	-1.345270	-0.813039
O	-1.953148	-0.591118	1.201496
O	3.602625	-0.643787	0.102406
N	-1.108816	-4.343032	-2.155038
C	-2.401596	2.132378	-0.024823
C	-3.547431	1.432442	-0.668105
C	-2.152108	0.816511	-0.735947
C	-2.258454	2.270325	1.457910
C	-0.957755	2.318095	2.123057
C	-4.632764	0.786070	0.155383
C	-4.053278	1.991901	-1.975564
C	-1.826873	-0.398698	0.018189
C	-0.849258	1.876182	3.556296
C	0.315605	2.205658	1.330680
C	-0.941359	-2.573730	-0.238015
C	0.476992	-2.556024	0.296970
C	-1.034875	-3.552768	-1.322901
C	1.356442	-1.545349	-0.065971
C	0.888210	-3.603214	1.109355
C	2.668839	-1.596598	0.389361
C	2.202364	-3.640299	1.551537
C	3.097565	-2.646639	1.193332
C	3.307492	0.359949	-0.796102
C	3.248686	1.660293	-0.323740
C	3.119967	0.075964	-2.142152
C	2.984769	2.693903	-1.212917
C	2.846600	1.115790	-3.018592
C	2.773916	2.424625	-2.557738
H	-2.008431	2.980821	-0.575824
H	-1.667671	0.877978	-1.703151
H	-3.102931	1.924696	2.051347
H	-5.115850	-0.006555	-0.417926
H	-4.291279	0.352131	1.091836
H	-5.396141	1.526875	0.398779
H	-4.807961	2.759112	-1.792909
H	-4.512850	1.210110	-2.582320
H	-3.252964	2.444740	-2.561401
H	-0.121725	2.484321	4.097139
H	-0.512111	0.840227	3.605479
H	-1.805151	1.943046	4.076245
H	0.210677	2.560628	0.306558
H	0.642074	1.165275	1.293436
H	1.112916	2.779788	1.806330
H	-1.632871	-2.893724	0.548543
H	1.025079	-0.732326	-0.697076
H	0.193137	-4.384860	1.389247
H	2.535689	-4.454016	2.181560
H	4.123219	-2.678259	1.537845
H	3.404972	1.862569	0.728061
H	3.177997	-0.944140	-2.500784
H	2.934489	3.710689	-0.846523
H	2.690555	0.899622	-4.067221
H	2.558650	3.230905	-3.246021

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.432269
O1	C9	1.427888
O2	C16	1.414037
O2	C13	1.350180
O3	C13	1.205482
O4	C24	1.379096
O4	C21	1.364606
N5	C18	1.149972
C6	H30	1.085374
C6	C7	1.488845
C6	C9	1.496000
C6	C8	1.516393
C7	C12	1.509412
C7	C8	1.526728
C7	C11	1.507938
C8	H31	1.083486
C8	C13	1.466708
C9	H32	1.088471
C9	C10	1.461684
C10	C14	1.503740
C10	C15	1.503978
C11	H34	1.087134
C11	H33	1.091013
C11	H35	1.091228
C12	H37	1.091126
C12	H38	1.090308
C12	H36	1.091569
C14	H39	1.091627
C14	H41	1.090206
C14	H40	1.090546
C15	H43	1.091039
C15	H42	1.088963
C15	H44	1.091592
C16	H45	1.095107
C16	C18	1.464322
C16	C17	1.515995
C17	C19	1.388028
C17	C20	1.387687
C19	C21	1.390086
C19	H46	1.081250
C20	C22	1.387048
C20	H47	1.082791
C21	C23	1.390238
C22	H48	1.081744
C22	C23	1.384578
C23	H49	1.082430
C24	C25	1.384730
C24	C26	1.388403
C25	H50	1.082417
C25	C27	1.388754
C26	H51	1.082865
C26	C28	1.387125
C27	H52	1.081955
C27	C29	1.387629
C28	C29	1.389503
C28	H53	1.081990
C29	H54	1.081740

Solvation input


CPCM Dielectric	-0.04167778Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1285.31726424	Eh
Nuclear Repulsion	2806.87190483	Eh
Electronic Energy	-4092.18916907	Eh
One Electron Energy	-7327.41790092	Eh
Two Electron Energy	3235.22873186	Eh
Potential Energy	-2564.98324322	Eh
Kinetic Energy	1279.66597899	Eh
Virial Ratio	2.00441622
Dispersion correction	-0.031300220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.03143	12.94302	-0.08842
y	18.34981	-17.68448	0.66533
z	4.51597	-4.59075	-0.07478
μ [Debye]			1.71657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31726424	Eh
Final Single Point Energy	-1285.34856446
CPCM Dielectric	-0.04167778	Eh
Nuclear Repulsion	2806.87190483	Eh
Dispersion correction	-0.031300220	Eh

Report data

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