Cyphenothrin_RR_CONF109_water

Title:	Cyphenothrin_RR_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413551
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF109_water
O	-0.885116	0.923384	1.383210
O	-0.784489	2.301890	-0.372789
O	-2.038102	-3.320207	-1.389692
N	-3.187032	-0.263041	3.415923
C	2.221099	1.286076	-0.335964
C	2.142098	2.694534	0.168052
C	1.226448	1.644200	0.760745
C	1.749599	1.001892	-1.739509
C	3.370566	0.405908	0.090187
C	3.192099	3.289140	1.022585
C	-0.217967	1.690469	0.499566
C	3.893975	4.395243	0.754317
C	3.737714	5.223191	-0.484103
C	4.935658	4.893943	1.710276
C	-2.295401	0.839325	1.219568
C	-2.696865	-0.009058	0.035869
C	-2.780275	0.228915	2.458827
C	-2.146830	-1.277233	-0.108420
C	-3.612902	0.477728	-0.883346
C	-2.515208	-2.053138	-1.197571
C	-3.987122	-0.320125	-1.955806
C	-3.437641	-1.580165	-2.123483
C	-0.767671	-3.631788	-0.960176
C	0.324295	-2.854448	-1.324362
C	-0.605846	-4.776317	-0.196290
C	1.591349	-3.231602	-0.906379
C	0.670231	-5.149352	0.205301
C	1.770353	-4.377731	-0.141431
H	1.649293	3.376291	-0.517663
H	1.490535	1.273571	1.745135
H	1.364276	-0.016335	-1.825718
H	0.977041	1.686505	-2.083355
H	2.592034	1.093153	-2.428025
H	3.668553	0.567875	1.125158
H	3.101749	-0.646851	-0.015427
H	4.242686	0.589062	-0.540483
H	3.409170	2.763356	1.948388
H	4.670506	5.230023	-1.054514
H	2.949414	4.877949	-1.150419
H	3.527375	6.264668	-0.228019
H	4.697849	5.903971	2.054946
H	5.032856	4.252152	2.586082
H	5.913583	4.956694	1.225281
H	-2.747395	1.833428	1.142115
H	-1.444574	-1.654303	0.625772
H	-4.031594	1.468481	-0.763384
H	-4.701715	0.049075	-2.678909
H	-3.720973	-2.197141	-2.966543
H	0.191853	-1.966586	-1.930375
H	-1.467677	-5.371256	0.077909
H	2.443712	-2.626607	-1.187653
H	0.799484	-6.044141	0.799813
H	2.761804	-4.667939	0.179329

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	C11	1.346972
O1	C15	1.422234
O2	C11	1.206560
O3	C23	1.376794
O3	C20	1.367481
N4	C17	1.150437
C5	C7	1.523271
C5	C6	1.498008
C5	C9	1.509164
C5	C8	1.507651
C6	C7	1.514233
C6	C10	1.478609
C6	H29	1.085290
C7	H30	1.084496
C7	C11	1.468567
C8	H31	1.092104
C8	H33	1.091824
C8	H32	1.088012
C9	H35	1.091659
C9	H34	1.089126
C9	H36	1.091734
C10	H37	1.086591
C10	C12	1.337184
C12	C13	1.497865
C12	C14	1.499221
C13	H38	1.093397
C13	H39	1.088387
C13	H40	1.092930
C14	H43	1.093387
C14	H42	1.090128
C14	H41	1.093392
C15	H44	1.094778
C15	C17	1.464058
C15	C16	1.510652
C16	C19	1.386016
C16	C18	1.389829
C18	H45	1.083690
C18	C20	1.387076
C19	C21	1.388085
C19	H46	1.082259
C20	C22	1.389928
C21	H47	1.081587
C21	C22	1.384827
C22	H48	1.082445
C23	C25	1.385516
C23	C24	1.388985
C24	H49	1.083094
C24	C26	1.386499
C25	C27	1.388814
C25	H50	1.082539
C26	H51	1.082431
C26	C28	1.389532
C27	H52	1.082034
C27	C28	1.387765
C28	H53	1.081704

Solvation input


CPCM Dielectric	-0.03711380Eh
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	-1210.09392278	Eh
Nuclear Repulsion	2520.84394916	Eh
Electronic Energy	-3730.93787194	Eh
One Electron Energy	-6652.92807748	Eh
Two Electron Energy	2921.99020555	Eh
Potential Energy	-2414.78112378	Eh
Kinetic Energy	1204.68720100	Eh
Virial Ratio	2.00448807
Dispersion correction	-0.027290501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.80478	-32.95724	1.84753
y	19.59021	-19.02149	0.56872
z	-5.15045	4.02648	-1.12397
μ [Debye]			5.68370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09392278	Eh
Final Single Point Energy	-1210.12121328
CPCM Dielectric	-0.0371138	Eh
Nuclear Repulsion	2520.84394916	Eh
Dispersion correction	-0.027290501	Eh

Report data

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