Cyphenothrin_RR_CONF116_water

Title:	Cyphenothrin_RR_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420360
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_CONF116_water
O	-1.057399	1.968448	-0.532264
O	0.611788	0.482016	-0.493308
O	-2.186702	-3.754022	-0.119940
N	-3.933385	2.359857	-2.094519
C	1.386065	2.315670	1.990787
C	2.350900	2.507108	0.859062
C	0.864131	2.608139	0.590281
C	1.236043	0.936258	2.583666
C	1.195299	3.417400	3.003844
C	3.178897	3.722768	0.717815
C	0.179685	1.565752	-0.186268
C	4.496643	3.768175	0.493935
C	5.386049	2.571036	0.364242
C	5.203482	5.083416	0.355009
C	-1.869193	1.020510	-1.216206
C	-2.319168	-0.100448	-0.309165
C	-3.017643	1.786624	-1.700196
C	-2.045586	-1.410241	-0.667989
C	-2.971467	0.188581	0.884150
C	-2.412139	-2.439918	0.188846
C	-3.346855	-0.851374	1.719284
C	-3.062065	-2.167246	1.382942
C	-1.017797	-4.114746	-0.747853
C	0.210063	-3.566540	-0.395951
C	-1.103484	-5.100898	-1.719969
C	1.356586	-4.012228	-1.037931
C	0.053604	-5.544191	-2.344988
C	1.286202	-4.999374	-2.012276
H	2.802841	1.584918	0.509161
H	0.458477	3.605122	0.457920
H	0.217003	0.770412	2.938944
H	1.485743	0.138170	1.887634
H	1.902447	0.836224	3.442154
H	0.234905	3.306386	3.510098
H	1.977196	3.370935	3.764420
H	1.220770	4.411537	2.560418
H	2.651174	4.668660	0.800039
H	6.201115	2.623947	1.089860
H	4.876079	1.622324	0.515102
H	5.856692	2.543825	-0.621410
H	4.524278	5.929999	0.454783
H	5.987783	5.187733	1.109529
H	5.698925	5.160569	-0.616456
H	-1.353090	0.617922	-2.093713
H	-1.542719	-1.618796	-1.604451
H	-3.186397	1.212477	1.163773
H	-3.855716	-0.639047	2.649783
H	-3.342833	-2.977609	2.043278
H	0.280959	-2.800382	0.366398
H	-2.067191	-5.519518	-1.981306
H	2.312853	-3.584228	-0.767314
H	-0.014861	-6.314426	-3.102057
H	2.185488	-5.341533	-2.506427

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	1.346200
O1	C15	1.423156
O2	C11	1.206429
O3	C20	1.368591
O3	C23	1.375040
N4	C17	1.150074
C5	C8	1.508903
C5	C6	1.499452
C5	C9	1.508803
C5	C7	1.522948
C6	H29	1.084950
C6	C10	1.477619
C6	C7	1.514243
C7	H30	1.084458
C7	C11	1.469036
C8	H33	1.091377
C8	H32	1.088005
C8	H31	1.091865
C9	H35	1.091787
C9	H36	1.088845
C9	H34	1.091317
C10	H37	1.086261
C10	C12	1.337400
C12	C13	1.496999
C12	C14	1.499594
C13	H38	1.092545
C13	H40	1.092591
C13	H39	1.087604
C14	H41	1.089943
C14	H43	1.093234
C14	H42	1.093303
C15	H44	1.094741
C15	C17	1.462913
C15	C16	1.510546
C16	C19	1.390335
C16	C18	1.385337
C18	C20	1.388799
C18	H45	1.083204
C19	C21	1.385594
C19	H46	1.082934
C20	C22	1.386585
C21	H47	1.081596
C21	C22	1.387714
C22	H48	1.082387
C23	C25	1.387389
C23	C24	1.389966
C24	H49	1.083144
C24	C26	1.387549
C25	H50	1.082715
C25	C27	1.387808
C26	C28	1.388798
C26	H51	1.082065
C27	H52	1.082175
C27	C28	1.388100
C28	H53	1.081653

Solvation input


CPCM Dielectric	-0.03581511Eh
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	-1210.09360822	Eh
Nuclear Repulsion	2476.52656995	Eh
Electronic Energy	-3686.62017816	Eh
One Electron Energy	-6564.53628854	Eh
Two Electron Energy	2877.91611037	Eh
Potential Energy	-2414.78466241	Eh
Kinetic Energy	1204.69105419	Eh
Virial Ratio	2.00448460
Dispersion correction	-0.025736904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.17678	-31.32090	1.85588
y	17.79480	-17.78855	0.00624
z	14.82887	-13.63558	1.19329
μ [Debye]			5.60826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09360822	Eh
Final Single Point Energy	-1210.11934512
CPCM Dielectric	-0.03581511	Eh
Nuclear Repulsion	2476.52656995	Eh
Dispersion correction	-0.025736904	Eh

Report data

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