Cyphenothrin_RS_CONF22_water

Title:	Cyphenothrin_RS_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413314
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_CONF22_water
O	-2.023446	3.348899	-1.212490
O	-1.677759	-1.733901	0.601170
O	-1.261712	0.280093	1.494274
O	3.242246	-0.519609	-1.514348
N	-1.156029	-4.495973	2.350536
C	-3.317748	1.398459	-0.401443
C	-4.212311	0.893416	0.674308
C	-3.165469	-0.040143	0.077429
C	-2.247938	2.414936	-0.157045
C	-0.980669	2.422893	-0.887708
C	-4.104177	1.392362	2.093933
C	-5.633269	0.564846	0.282808
C	-1.956126	-0.429877	0.809042
C	0.232962	3.025773	-0.235347
C	-0.683671	1.386887	-1.937039
C	-0.481716	-2.263416	1.171632
C	0.565784	-2.453452	0.102906
C	-0.863425	-3.517943	1.820871
C	1.425528	-1.389571	-0.155546
C	0.643140	-3.622917	-0.640022
C	2.378728	-1.513208	-1.157140
C	1.599428	-3.729380	-1.640469
C	2.469502	-2.685630	-1.899614
C	3.533192	0.530579	-0.677214
C	3.872527	0.342895	0.656871
C	3.550964	1.795885	-1.244160
C	4.210559	1.445334	1.428244
C	3.910295	2.887019	-0.465076
C	4.231281	2.718732	0.874223
H	-3.761267	1.462997	-1.389988
H	-3.549344	-0.803496	-0.587966
H	-2.248569	2.874237	0.829611
H	-3.096667	1.644817	2.412825
H	-4.717175	2.288307	2.208072
H	-4.489703	0.641166	2.784917
H	-6.050019	-0.203555	0.935875
H	-5.701165	0.206118	-0.744523
H	-6.262594	1.452363	0.368802
H	0.863812	3.526422	-0.971401
H	0.832186	2.244808	0.235055
H	-0.036866	3.749995	0.533222
H	-0.052619	1.811206	-2.720642
H	-1.582550	0.990253	-2.407252
H	-0.134899	0.552282	-1.498418
H	-0.097336	-1.606013	1.956611
H	1.340666	-0.481342	0.427543
H	-0.025382	-4.452023	-0.446608
H	1.672197	-4.638946	-2.220883
H	3.217559	-2.772829	-2.677106
H	3.878904	-0.646702	1.095223
H	3.289735	1.924786	-2.286706
H	4.469354	1.301638	2.468968
H	3.927480	3.873505	-0.908791
H	4.502566	3.571616	1.481534

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	C9	1.427112
O1	C10	1.431906
O2	C13	1.349510
O2	C16	1.427001
O3	C13	1.206570
O4	C24	1.374168
O4	C21	1.364001
N5	C18	1.150089
C6	C9	1.495811
C6	H30	1.085401
C6	C7	1.487465
C6	C8	1.523838
C7	C11	1.508634
C7	C8	1.524361
C7	C12	1.510083
C8	C13	1.466172
C8	H31	1.082967
C9	H32	1.088323
C9	C10	1.462841
C10	C15	1.504198
C10	C14	1.503975
C11	H35	1.091047
C11	H33	1.086509
C11	H34	1.091564
C12	H37	1.090277
C12	H36	1.091154
C12	H38	1.091390
C14	H40	1.090988
C14	H39	1.091053
C14	H41	1.089955
C15	H42	1.091928
C15	H43	1.089221
C15	H44	1.090919
C16	C18	1.463233
C16	H45	1.093672
C16	C17	1.508491
C17	C20	1.387651
C17	C19	1.392049
C19	H46	1.082624
C19	C21	1.388188
C20	H47	1.082473
C20	C22	1.388062
C21	C23	1.390712
C22	C23	1.383329
C22	H48	1.081428
C23	H49	1.082445
C24	C26	1.386630
C24	C25	1.389301
C25	H50	1.082356
C25	C27	1.387319
C26	C28	1.388043
C26	H51	1.082478
C27	C29	1.388852
C27	H52	1.082003
C28	H53	1.081819
C28	C29	1.387470
C29	H54	1.081588

Solvation input


CPCM Dielectric	-0.03939190Eh
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	-1285.31772454	Eh
Nuclear Repulsion	2790.00718744	Eh
Electronic Energy	-4075.32491198	Eh
One Electron Energy	-7293.61287491	Eh
Two Electron Energy	3218.28796293	Eh
Potential Energy	-2564.97615302	Eh
Kinetic Energy	1279.65842848	Eh
Virial Ratio	2.00442251
Dispersion correction	-0.031935699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11816	13.37444	0.25628
y	17.56689	-17.09311	0.47378
z	-1.26582	0.78810	-0.47772
μ [Debye]			1.83002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31772454	Eh
Final Single Point Energy	-1285.34966024
CPCM Dielectric	-0.0393919	Eh
Nuclear Repulsion	2790.00718744	Eh
Dispersion correction	-0.031935699	Eh

Report data

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