Cyphenothrin_RR_CONF697_water

Title:	Cyphenothrin_RR_CONF697_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420266
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF697_water
O	-0.947893	1.245497	-0.190064
O	-0.926529	3.258654	0.773043
O	-1.750175	-3.787883	-0.443284
N	-2.420136	0.965039	2.859425
C	1.634986	3.657171	-1.037826
C	2.054921	3.307470	0.346082
C	1.028258	2.436906	-0.354346
C	0.813285	4.900420	-1.267657
C	2.558984	3.334970	-2.186803
C	3.401871	2.756739	0.646419
C	-0.350338	2.407404	0.138639
C	3.655946	1.712343	1.439017
C	2.595997	0.923916	2.145771
C	5.058103	1.239083	1.673304
C	-2.283867	1.048662	0.245405
C	-2.760145	-0.268772	-0.311223
C	-2.341978	1.020491	1.712761
C	-2.000372	-1.413133	-0.096645
C	-3.949278	-0.327314	-1.021059
C	-2.433334	-2.618737	-0.626197
C	-4.382840	-1.548746	-1.520101
C	-3.627366	-2.693539	-1.334912
C	-0.378329	-3.771166	-0.340120
C	0.412785	-3.078162	-1.247928
C	0.193527	-4.524516	0.673421
C	1.793037	-3.138836	-1.123824
C	1.576557	-4.587012	0.777111
C	2.380693	-3.889220	-0.113053
H	1.630792	3.948725	1.115867
H	1.386959	1.484058	-0.725953
H	0.134746	4.773101	-2.113002
H	0.225509	5.195614	-0.401427
H	1.478552	5.732511	-1.505366
H	3.115847	2.411520	-2.028218
H	1.992214	3.225833	-3.112916
H	3.281643	4.139745	-2.334422
H	4.241423	3.270432	0.185434
H	1.607132	1.374069	2.090057
H	2.528846	-0.087679	1.735590
H	2.849160	0.809847	3.202408
H	5.319841	1.299798	2.732647
H	5.167180	0.189292	1.388968
H	5.788726	1.819419	1.110332
H	-2.936141	1.858237	-0.095839
H	-1.083370	-1.360498	0.478434
H	-4.531872	0.569899	-1.184412
H	-5.310375	-1.606158	-2.073402
H	-3.958043	-3.642906	-1.736144
H	-0.034803	-2.499366	-2.046123
H	-0.437574	-5.061137	1.370367
H	2.411257	-2.598686	-1.828781
H	2.023187	-5.178556	1.565399
H	3.457881	-3.934559	-0.025365

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	C15	1.418874
O1	C11	1.347273
O2	C11	1.207928
O3	C20	1.366406
O3	C23	1.375821
N4	C17	1.150662
C5	C7	1.524569
C5	C9	1.509216
C5	C6	1.487897
C5	C8	1.507874
C6	C7	1.517405
C6	C10	1.485860
C6	H29	1.087962
C7	H30	1.083825
C7	C11	1.464388
C8	H31	1.091436
C8	H32	1.087646
C8	H33	1.091541
C9	H36	1.091646
C9	H34	1.089957
C9	H35	1.091249
C10	H37	1.086846
C10	C12	1.335488
C12	C14	1.498302
C12	C13	1.498202
C13	H40	1.092513
C13	H38	1.087932
C13	H39	1.093655
C14	H41	1.092886
C14	H42	1.093072
C14	H43	1.089742
C15	H44	1.094221
C15	C17	1.468776
C15	C16	1.507418
C16	C19	1.386121
C16	C18	1.390274
C18	C20	1.386132
C18	H45	1.083688
C19	H46	1.082170
C19	C21	1.388854
C20	C22	1.390534
C21	C22	1.384047
C21	H47	1.081554
C22	H48	1.082420
C23	C25	1.386298
C23	C24	1.389328
C24	H49	1.082800
C24	C26	1.387148
C25	H50	1.082582
C25	C27	1.388319
C26	H51	1.082092
C26	C28	1.389271
C27	H52	1.082035
C27	C28	1.387783
C28	H53	1.081702

Solvation input


CPCM Dielectric	-0.03741183Eh
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	-1210.09289735	Eh
Nuclear Repulsion	2515.84368474	Eh
Electronic Energy	-3725.93658209	Eh
One Electron Energy	-6643.04415087	Eh
Two Electron Energy	2917.10756877	Eh
Potential Energy	-2414.79388403	Eh
Kinetic Energy	1204.70098667	Eh
Virial Ratio	2.00447573
Dispersion correction	-0.026057489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.74562	-27.57012	1.17550
y	14.91063	-15.37280	-0.46217
z	-4.24297	1.76162	-2.48135
μ [Debye]			7.07720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09289735	Eh
Final Single Point Energy	-1210.11895484
CPCM Dielectric	-0.03741183	Eh
Nuclear Repulsion	2515.84368474	Eh
Dispersion correction	-0.026057489	Eh

Report data

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