Cyphenothrin_RS_CONF91_water

Title:	Cyphenothrin_RS_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413288
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_CONF91_water
O	-2.130254	3.773821	0.607924
O	-1.220932	-1.356082	0.036892
O	-2.283527	-0.313258	1.701053
O	4.082076	-1.104742	-0.767807
N	-1.687882	-3.942396	2.156264
C	-3.057301	1.731436	-0.434722
C	-4.197128	0.777253	-0.494251
C	-2.778750	0.238016	-0.584984
C	-2.661820	2.465357	0.807023
C	-1.265793	2.763656	1.136059
C	-5.072515	0.505970	0.703956
C	-4.962997	0.717775	-1.795646
C	-2.116319	-0.468675	0.515614
C	-0.879522	2.948478	2.577831
C	-0.140691	2.333393	0.233143
C	-0.378626	-2.004123	0.985626
C	0.839528	-2.480668	0.240743
C	-1.114340	-3.093696	1.633443
C	1.888983	-1.580218	0.110448
C	0.904733	-3.732884	-0.354500
C	3.005320	-1.936639	-0.631838
C	2.037304	-4.082091	-1.076490
C	3.086295	-3.189019	-1.225858
C	3.870812	0.251340	-0.880105
C	4.662940	1.089643	-0.111510
C	2.936888	0.766918	-1.770648
C	4.521517	2.465022	-0.241357
C	2.799962	2.142528	-1.882759
C	3.588523	2.995837	-1.120891
H	-2.856565	2.284306	-1.346670
H	-2.457917	-0.078694	-1.569647
H	-3.360850	2.405629	1.639218
H	-4.573777	0.600043	1.663947
H	-5.909264	1.206650	0.701728
H	-5.488783	-0.500684	0.645487
H	-5.422013	-0.262605	-1.932682
H	-4.321746	0.911667	-2.655843
H	-5.760188	1.463144	-1.799262
H	-0.101679	3.707887	2.677549
H	-0.483775	2.016529	2.982750
H	-1.729675	3.247093	3.191453
H	-0.450883	2.205267	-0.803014
H	0.283849	1.388931	0.578487
H	0.662308	3.072968	0.255485
H	-0.075304	-1.307680	1.772875
H	1.827767	-0.610291	0.590683
H	0.087810	-4.437215	-0.261602
H	2.098932	-5.056974	-1.540685
H	3.964801	-3.460965	-1.796673
H	5.385142	0.670924	0.577685
H	2.325826	0.108059	-2.374872
H	5.140898	3.121124	0.355955
H	2.073776	2.547602	-2.575119
H	3.477620	4.067671	-1.215855

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	1.430613
O1	C9	1.426282
O2	C13	1.348475
O2	C16	1.424617
O3	C13	1.207219
O4	C24	1.377026
O4	C21	1.367459
N5	C18	1.150036
C6	C7	1.487688
C6	H30	1.085177
C6	C9	1.495652
C6	C8	1.526589
C7	C8	1.520133
C7	C12	1.511199
C7	C11	1.508508
C8	H31	1.082959
C8	C13	1.466132
C9	C10	1.464970
C9	H32	1.088466
C10	C15	1.505403
C10	C14	1.504018
C11	H35	1.090894
C11	H33	1.085897
C11	H34	1.091378
C12	H36	1.091155
C12	H38	1.091376
C12	H37	1.090292
C14	H40	1.090460
C14	H41	1.090167
C14	H39	1.091643
C15	H44	1.091915
C15	H43	1.091561
C15	H42	1.089154
C16	C18	1.465644
C16	C17	1.505272
C16	H45	1.093983
C17	C20	1.388024
C17	C19	1.388936
C19	C21	1.387167
C19	H46	1.084035
C20	H47	1.082624
C20	C22	1.387780
C21	C23	1.388478
C22	C23	1.385738
C22	H48	1.081514
C23	H49	1.082385
C24	C25	1.385986
C24	C26	1.389641
C25	H50	1.082539
C25	C27	1.388715
C26	C28	1.386946
C26	H51	1.082857
C27	C29	1.387740
C27	H52	1.082074
C28	H53	1.082032
C28	C29	1.389391
C29	H54	1.081733

Solvation input


CPCM Dielectric	-0.04353861Eh
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	-1285.31886733	Eh
Nuclear Repulsion	2752.68560465	Eh
Electronic Energy	-4038.00447198	Eh
One Electron Energy	-7218.71898157	Eh
Two Electron Energy	3180.71450959	Eh
Potential Energy	-2564.98184336	Eh
Kinetic Energy	1279.66297604	Eh
Virial Ratio	2.00441983
Dispersion correction	-0.030271666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84730	15.73297	0.88568
y	18.12454	-17.41791	0.70663
z	-2.61854	0.90814	-1.71040
μ [Debye]			5.21486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31886733	Eh
Final Single Point Energy	-1285.34913899
CPCM Dielectric	-0.04353861	Eh
Nuclear Repulsion	2752.68560465	Eh
Dispersion correction	-0.030271666	Eh

Report data

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