Cyphenothrin_RS_CONF6_water

Title:	Cyphenothrin_RS_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420108
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_CONF6_water
O	-2.440612	2.559906	-2.154628
O	-1.709013	-1.650115	1.085788
O	-1.123825	0.503432	1.207903
O	3.204201	-0.048046	-1.360696
N	-0.496597	-4.416930	2.425076
C	-3.546433	1.108342	-0.478161
C	-4.178783	1.051767	0.866394
C	-3.301256	-0.106302	0.412111
C	-2.431166	2.043832	-0.824278
C	-1.373838	1.686233	-1.770895
C	-3.753365	1.965832	1.987251
C	-5.653903	0.728268	0.907878
C	-1.953267	-0.332236	0.943027
C	-0.022968	2.333761	-1.640428
C	-1.359520	0.340063	-2.441950
C	-0.366511	-2.019443	1.394865
C	0.492182	-2.002131	0.153056
C	-0.456126	-3.363562	1.965000
C	1.490308	-1.043741	0.034355
C	0.227983	-2.888113	-0.884075
C	2.234462	-0.981499	-1.138126
C	0.978182	-2.810963	-2.047383
C	1.980630	-1.863967	-2.180843
C	3.749990	0.639267	-0.298607
C	4.482883	-0.028626	0.672810
C	3.595544	2.015525	-0.260577
C	5.064408	0.700468	1.699535
C	4.191566	2.734792	0.767309
C	4.921266	2.081683	1.750444
H	-4.200887	0.886712	-1.314934
H	-3.828032	-1.010846	0.134254
H	-2.188490	2.794792	-0.075083
H	-2.705236	2.250394	1.968922
H	-4.341902	2.883944	1.946929
H	-3.950103	1.493050	2.950700
H	-5.922828	0.254624	1.853436
H	-5.946884	0.056137	0.100741
H	-6.244552	1.641023	0.812108
H	0.640812	1.691038	-1.060846
H	-0.078785	3.298964	-1.136446
H	0.436918	2.483020	-2.619181
H	-0.744582	-0.357338	-1.871360
H	-0.920020	0.417351	-3.438285
H	-2.353122	-0.093579	-2.544982
H	0.058577	-1.373286	2.168537
H	1.669398	-0.353512	0.848771
H	-0.553243	-3.632780	-0.792969
H	0.783316	-3.497045	-2.860487
H	2.564482	-1.805139	-3.090476
H	4.601355	-1.104138	0.627193
H	3.022458	2.519414	-1.028712
H	5.636979	0.185067	2.459208
H	4.076898	3.810203	0.799294
H	5.379715	2.645678	2.551655

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	1.426973
O1	C10	1.431280
O2	C16	1.426269
O2	C13	1.347904
O3	C13	1.206845
O4	C21	1.364282
O4	C24	1.377795
N5	C18	1.150170
C6	C9	1.496248
C6	H30	1.085182
C6	C7	1.486908
C6	C8	1.525797
C7	C12	1.510745
C7	C11	1.507586
C7	C8	1.522350
C8	H31	1.083004
C8	C13	1.466285
C9	H32	1.088175
C9	C10	1.463524
C10	C15	1.504225
C10	C14	1.503717
C11	H35	1.091083
C11	H33	1.086226
C11	H34	1.091298
C12	H38	1.091403
C12	H36	1.091210
C12	H37	1.090444
C14	H39	1.090693
C14	H41	1.091664
C14	H40	1.090289
C15	H43	1.091704
C15	H44	1.088993
C15	H42	1.090912
C16	H45	1.093978
C16	C17	1.509882
C16	C18	1.462785
C17	C20	1.389390
C17	C19	1.388833
C19	H46	1.082480
C19	C21	1.390090
C20	C22	1.386375
C20	H47	1.083117
C21	C23	1.389402
C22	C23	1.385466
C22	H48	1.081582
C23	H49	1.082486
C24	C26	1.385419
C24	C25	1.388115
C25	H50	1.082979
C25	C27	1.387052
C26	C28	1.388934
C26	H51	1.082757
C27	H52	1.081933
C27	C29	1.389545
C28	C29	1.387648
C28	H53	1.081980
C29	H54	1.081760

Solvation input


CPCM Dielectric	-0.04022094Eh
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	-1285.31859629	Eh
Nuclear Repulsion	2802.20124874	Eh
Electronic Energy	-4087.51984503	Eh
One Electron Energy	-7318.27734800	Eh
Two Electron Energy	3230.75750297	Eh
Potential Energy	-2564.98527252	Eh
Kinetic Energy	1279.66667623	Eh
Virial Ratio	2.00441671
Dispersion correction	-0.032525095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.50219	14.48050	-0.02168
y	15.08053	-14.44513	0.63540
z	-2.86680	2.96041	0.09362
μ [Debye]			1.63342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31859629	Eh
Final Single Point Energy	-1285.35112138
CPCM Dielectric	-0.04022094	Eh
Nuclear Repulsion	2802.20124874	Eh
Dispersion correction	-0.032525095	Eh

Report data

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