Cyphenothrin_RS_CONF10_water

Title:	Cyphenothrin_RS_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459036
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF10_water
O	-2.733684	3.503789	-0.199133
O	-1.279570	-1.664831	-0.332012
O	-2.523000	-0.482533	1.096294
O	3.191228	0.861920	0.579122
N	0.669391	-4.322008	-0.187546
C	-3.212593	1.307600	-1.248394
C	-4.231228	0.235442	-1.407824
C	-2.763845	-0.149933	-1.267297
C	-3.065857	2.129464	-0.007491
C	-1.769542	2.650759	0.427541
C	-5.237314	-0.075380	-0.327789
C	-4.791600	0.033012	-2.796400
C	-2.220891	-0.745356	-0.041926
C	-1.532575	2.903723	1.890575
C	-0.522727	2.382600	-0.369928
C	-0.609299	-2.256459	0.776545
C	0.363702	-1.307176	1.436252
C	0.094607	-3.413225	0.220733
C	1.359162	-0.709325	0.672045
C	0.233516	-1.014424	2.785897
C	2.229035	0.186418	1.277203
C	1.109340	-0.113456	3.374510
C	2.108670	0.487939	2.627792
C	3.854247	0.249297	-0.457313
C	4.088236	1.007227	-1.594786
C	4.333367	-1.050673	-0.355625
C	4.810622	0.455241	-2.643644
C	5.043070	-1.593149	-1.417242
C	5.284545	-0.846584	-2.563236
H	-2.943502	1.838175	-2.155961
H	-2.279648	-0.484253	-2.176664
H	-3.820014	1.975111	0.761358
H	-5.554645	-1.116854	-0.398973
H	-4.884246	0.091355	0.685576
H	-6.122291	0.546469	-0.472408
H	-4.055308	0.253266	-3.569868
H	-5.649993	0.687359	-2.957083
H	-5.126524	-0.996326	-2.934641
H	-2.463691	3.065403	2.434060
H	-0.893656	3.776324	2.038019
H	-1.025772	2.046819	2.338146
H	-0.718685	2.247393	-1.432481
H	-0.030692	1.482132	-0.001463
H	0.184822	3.206693	-0.259295
H	-1.323517	-2.636726	1.513992
H	1.444309	-0.930962	-0.385843
H	-0.546830	-1.481823	3.371997
H	1.014534	0.122981	4.425642
H	2.791309	1.192114	3.085751
H	3.711132	2.019984	-1.657133
H	4.161443	-1.637246	0.538003
H	4.993912	1.047013	-3.530733
H	5.417044	-2.605530	-1.340473
H	5.842056	-1.275318	-3.385072

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	1.426827
O1	C10	1.431765
O2	C13	1.347468
O2	C16	1.424144
O3	C13	1.206603
O4	C21	1.367273
O4	C24	1.374445
N5	C18	1.150198
C6	C9	1.495604
C6	H30	1.085172
C6	C7	1.487467
C6	C8	1.525167
C7	C8	1.523639
C7	C12	1.511006
C7	C11	1.508408
C8	H31	1.083127
C8	C13	1.466582
C9	C10	1.463364
C9	H32	1.087983
C10	C14	1.503533
C10	C15	1.504132
C11	H34	1.085986
C11	H33	1.091070
C11	H35	1.091236
C12	H36	1.090363
C12	H38	1.091248
C12	H37	1.091250
C14	H40	1.091508
C14	H41	1.091537
C14	H39	1.090180
C15	H44	1.091785
C15	H43	1.090279
C15	H42	1.088898
C16	H45	1.094778
C16	C17	1.510987
C16	C18	1.463734
C17	C20	1.387153
C17	C19	1.390100
C19	H46	1.084205
C19	C21	1.387534
C20	H47	1.082088
C20	C22	1.387543
C21	C23	1.389062
C22	H48	1.081559
C22	C23	1.384891
C23	H49	1.082398
C24	C25	1.386742
C24	C26	1.389179
C25	C27	1.388032
C25	H50	1.082484
C26	C28	1.387440
C26	H51	1.082680
C27	H52	1.081996
C27	C29	1.387738
C28	C29	1.388874
C28	H53	1.081973
C29	H54	1.081687

Solvation input


CPCM Dielectric	-0.04104203Eh
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	-1285.31787861	Eh
Nuclear Repulsion	2779.35251313	Eh
Electronic Energy	-4064.67039174	Eh
One Electron Energy	-7272.79807112	Eh
Two Electron Energy	3208.12767939	Eh
Potential Energy	-2564.98183217	Eh
Kinetic Energy	1279.66395356	Eh
Virial Ratio	2.00441829
Dispersion correction	-0.031301103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.65959	16.27476	-0.38483
y	11.88192	-11.86450	0.01742
z	-4.99414	5.00999	0.01585
μ [Debye]			0.97999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31787861	Eh
Final Single Point Energy	-1285.34917971
CPCM Dielectric	-0.04104203	Eh
Nuclear Repulsion	2779.35251313	Eh
Dispersion correction	-0.031301103	Eh

Report data

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