Cyphenothrin_RS_CONF23_water

Title:	Cyphenothrin_RS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459050
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_CONF23_water
O	-1.880912	3.409286	-0.121799
O	-1.992481	-1.962711	-0.144962
O	-2.227045	-0.467951	1.493451
O	2.905966	-0.755549	-1.034582
N	-0.834021	-5.019990	-0.503292
C	-3.284172	1.424299	-0.639153
C	-4.524586	0.698668	-0.256452
C	-3.282422	-0.100536	-0.632459
C	-2.427163	2.171333	0.330557
C	-0.986534	2.317747	0.123812
C	-5.061155	0.715186	1.153037
C	-5.622608	0.644907	-1.292225
C	-2.474176	-0.812411	0.363634
C	-0.087986	2.461330	1.320565
C	-0.321126	1.743552	-1.096602
C	-1.155149	-2.729365	0.713555
C	0.193560	-2.090586	0.948828
C	-0.991617	-4.011125	0.026004
C	0.957619	-1.683749	-0.136481
C	0.653465	-1.904441	2.243964
C	2.192130	-1.090765	0.081184
C	1.896995	-1.323297	2.445837
C	2.675408	-0.916723	1.373240
C	3.766358	0.314932	-1.030161
C	3.444505	1.525688	-0.429597
C	4.957487	0.160580	-1.723678
C	4.336731	2.583995	-0.524540
C	5.833785	1.232072	-1.820969
C	5.531666	2.444951	-1.217907
H	-3.272842	1.838088	-1.642137
H	-3.311043	-0.577805	-1.604257
H	-2.786236	2.212784	1.356201
H	-5.651651	-0.183190	1.339548
H	-4.303470	0.776158	1.928518
H	-5.723838	1.573586	1.274724
H	-6.236491	-0.247599	-1.160845
H	-5.224809	0.632620	-2.307534
H	-6.274912	1.515087	-1.199675
H	0.319261	1.485929	1.595300
H	-0.620897	2.857409	2.185555
H	0.754367	3.121778	1.104470
H	-0.986516	1.692825	-1.956887
H	0.036580	0.734978	-0.888180
H	0.545506	2.345215	-1.377099
H	-1.647923	-2.929768	1.670686
H	0.603897	-1.822631	-1.151673
H	0.048687	-2.212575	3.086985
H	2.268788	-1.182425	3.451842
H	3.647088	-0.474916	1.550788
H	2.511348	1.653403	0.104058
H	5.192196	-0.787824	-2.189657
H	4.086664	3.527246	-0.056872
H	6.761254	1.110859	-2.364736
H	6.219371	3.276703	-1.290496

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	1.432374
O1	C9	1.426725
O2	C13	1.346807
O2	C16	1.423353
O3	C13	1.206736
O4	C24	1.373399
O4	C21	1.366333
N5	C18	1.150130
C6	C7	1.487154
C6	H30	1.085047
C6	C9	1.494276
C6	C8	1.524851
C7	C11	1.508257
C7	C12	1.510420
C7	C8	1.524165
C8	H31	1.083049
C8	C13	1.467048
C9	C10	1.462735
C9	H32	1.087473
C10	C14	1.503404
C10	C15	1.503954
C11	H34	1.085898
C11	H35	1.091241
C11	H33	1.091124
C12	H37	1.090526
C12	H36	1.091183
C12	H38	1.091457
C14	H41	1.091992
C14	H39	1.092125
C14	H40	1.090450
C15	H42	1.088764
C15	H44	1.091663
C15	H43	1.090236
C16	H45	1.095028
C16	C18	1.463686
C16	C17	1.510764
C17	C20	1.386917
C17	C19	1.388236
C19	C21	1.386732
C19	H46	1.083984
C20	C22	1.387389
C20	H47	1.082307
C21	C23	1.390416
C22	H48	1.081721
C22	C23	1.386252
C23	H49	1.082072
C24	C25	1.389315
C24	C26	1.386931
C25	C27	1.387478
C25	H50	1.082534
C26	H51	1.082449
C26	C28	1.387609
C27	H52	1.082113
C27	C29	1.388510
C28	H53	1.081931
C28	C29	1.387817
C29	H54	1.081674

Solvation input


CPCM Dielectric	-0.04239990Eh
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	-1285.31791084	Eh
Nuclear Repulsion	2781.79124625	Eh
Electronic Energy	-4067.10915709	Eh
One Electron Energy	-7277.28509921	Eh
Two Electron Energy	3210.17594212	Eh
Potential Energy	-2564.99457855	Eh
Kinetic Energy	1279.67666771	Eh
Virial Ratio	2.00440833
Dispersion correction	-0.032370324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21764	12.20259	-0.01506
y	18.75683	-17.80869	0.94814
z	1.28527	-0.52784	0.75743
μ [Debye]			3.08480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31791084	Eh
Final Single Point Energy	-1285.35028116
CPCM Dielectric	-0.0423999	Eh
Nuclear Repulsion	2781.79124625	Eh
Dispersion correction	-0.032370324	Eh

Report data

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