Cyphenothrin_RR_CONF441_water

Title:	Cyphenothrin_RR_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458899
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF441_water
O	-1.250567	2.188259	0.154563
O	0.494547	1.656878	-1.136717
O	-0.936120	-3.365102	-1.674417
N	-4.507304	1.686430	0.127787
C	1.934717	2.665164	1.515517
C	2.183174	3.607663	0.377056
C	0.768836	3.193820	0.684561
C	2.376178	1.229284	1.379893
C	2.022352	3.188351	2.926763
C	2.582400	5.018909	0.606097
C	0.043479	2.282368	-0.209322
C	3.835222	5.476008	0.537548
C	5.017099	4.609958	0.226057
C	4.148012	6.921646	0.775048
C	-2.021526	1.200888	-0.515441
C	-1.641042	-0.197843	-0.086260
C	-3.409111	1.490353	-0.151577
C	-1.484072	-1.181674	-1.047954
C	-1.449150	-0.486397	1.260465
C	-1.119211	-2.465849	-0.663066
C	-1.073975	-1.768433	1.627005
C	-0.899171	-2.763968	0.675388
C	-1.072989	-4.713598	-1.442059
C	-2.186522	-5.234675	-0.795553
C	-0.083591	-5.547453	-1.939827
C	-2.294262	-6.608819	-0.639927
C	-0.211434	-6.921490	-1.788807
C	-1.310871	-7.457102	-1.133117
H	2.611586	3.136301	-0.502858
H	0.143621	3.920197	1.192999
H	2.433487	0.893200	0.346742
H	3.372028	1.113700	1.811707
H	1.705110	0.556558	1.918598
H	3.061487	3.196638	3.262446
H	1.635627	4.202163	3.023954
H	1.459431	2.549746	3.609573
H	1.789610	5.718954	0.853485
H	5.491000	4.920312	-0.708898
H	5.778600	4.709236	1.003532
H	4.767507	3.553448	0.141123
H	3.253484	7.506814	0.987440
H	4.836961	7.039444	1.615213
H	4.643201	7.363811	-0.093327
H	-1.943264	1.301493	-1.603048
H	-1.633117	-0.953755	-2.096705
H	-1.582516	0.275324	2.017825
H	-0.909807	-2.002382	2.670245
H	-0.592463	-3.753925	0.986197
H	-2.963319	-4.582208	-0.416818
H	0.775063	-5.125507	-2.446434
H	-3.158782	-7.016977	-0.133176
H	0.558405	-7.572472	-2.181836
H	-1.404458	-8.527803	-1.010965

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	1.347525
O1	C15	1.420628
O2	C11	1.206135
O3	C23	1.375196
O3	C20	1.365653
N4	C17	1.150008
C5	C8	1.508321
C5	C9	1.507654
C5	C7	1.526186
C5	C6	1.498709
C6	C10	1.484404
C6	H29	1.086263
C6	C7	1.505383
C7	H30	1.084909
C7	C11	1.468303
C8	H32	1.091577
C8	H33	1.092289
C8	H31	1.087951
C9	H34	1.092041
C9	H36	1.091296
C9	H35	1.089411
C10	C12	1.335366
C10	H37	1.086177
C12	C14	1.498036
C12	C13	1.497966
C13	H40	1.088909
C13	H38	1.093180
C13	H39	1.092798
C14	H41	1.089822
C14	H42	1.092888
C14	H43	1.093068
C15	C16	1.511758
C15	H44	1.095050
C15	C17	1.463414
C16	C19	1.390595
C16	C18	1.384709
C18	H45	1.083531
C18	C20	1.389377
C19	C21	1.385180
C19	H46	1.082405
C20	C22	1.388795
C21	H47	1.081681
C21	C22	1.388244
C22	H48	1.081983
C23	C24	1.389045
C23	C25	1.386361
C24	C26	1.387119
C24	H49	1.082851
C25	C27	1.388211
C25	H50	1.082578
C26	H51	1.082028
C26	C28	1.389201
C27	C28	1.387650
C27	H52	1.082082
C28	H53	1.081702

Solvation input


CPCM Dielectric	-0.03602902Eh
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	-1210.09239537	Eh
Nuclear Repulsion	2413.91914643	Eh
Electronic Energy	-3624.01154180	Eh
One Electron Energy	-6439.37977847	Eh
Two Electron Energy	2815.36823667	Eh
Potential Energy	-2414.79218078	Eh
Kinetic Energy	1204.69978541	Eh
Virial Ratio	2.00447631
Dispersion correction	-0.025756474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.96238	-30.05490	1.90747
y	21.03370	-21.59278	-0.55908
z	13.33926	-12.23009	1.10917
μ [Debye]			5.78575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09239537	Eh
Final Single Point Energy	-1210.11815184
CPCM Dielectric	-0.03602902	Eh
Nuclear Repulsion	2413.91914643	Eh
Dispersion correction	-0.025756474	Eh

Report data

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