Cyphenothrin_RR_CONF656_water

Title:	Cyphenothrin_RR_CONF656_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458910
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_CONF656_water
O	-0.855288	1.388226	-1.125140
O	-1.284724	2.331762	0.852340
O	-1.289284	-3.773629	0.214043
N	-4.011028	2.687329	-1.068615
C	1.289705	4.001103	0.159009
C	1.645918	2.921425	1.120327
C	0.886143	2.560278	-0.139915
C	0.252777	5.025380	0.547016
C	2.362893	4.554516	-0.746826
C	3.048467	2.464379	1.295864
C	-0.505348	2.111242	-0.042674
C	3.469822	1.197930	1.268264
C	2.571774	0.020756	1.040032
C	4.917421	0.858983	1.452724
C	-2.164896	0.837089	-1.166797
C	-2.373692	-0.287757	-0.177401
C	-3.185111	1.886508	-1.073202
C	-1.704768	-1.480494	-0.435679
C	-3.196893	-0.171183	0.933924
C	-1.860526	-2.551612	0.432724
C	-3.352109	-1.256182	1.784886
C	-2.681842	-2.443386	1.547783
C	-0.082319	-3.875064	-0.436117
C	0.023279	-4.834064	-1.432352
C	1.011957	-3.102431	-0.068722
C	1.243268	-5.025638	-2.066169
C	2.222188	-3.297875	-0.718428
C	2.344516	-4.256814	-1.716133
H	1.036812	2.907386	2.021902
H	1.459238	2.080566	-0.924864
H	-0.334486	5.341182	-0.317105
H	-0.433349	4.675009	1.314958
H	0.753352	5.911211	0.942224
H	1.920274	4.982751	-1.647598
H	2.915387	5.348820	-0.240983
H	3.079981	3.794827	-1.057268
H	3.781216	3.246275	1.478145
H	1.512616	0.264401	1.088625
H	2.769243	-0.426885	0.062397
H	2.768791	-0.756851	1.781673
H	5.297770	0.300803	0.593083
H	5.536914	1.746325	1.580747
H	5.060616	0.216024	2.324572
H	-2.247014	0.432267	-2.178465
H	-1.085576	-1.571168	-1.320401
H	-3.726721	0.748458	1.143011
H	-3.995227	-1.171242	2.650333
H	-2.801743	-3.287959	2.214106
H	-0.839261	-5.429487	-1.703786
H	0.928186	-2.361657	0.717400
H	1.327623	-5.776785	-2.840672
H	3.077959	-2.699725	-0.433630
H	3.293560	-4.405204	-2.213465

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	1.347940
O1	C15	1.421464
O2	C11	1.207106
O3	C20	1.366552
O3	C23	1.374686
N4	C17	1.150423
C5	C6	1.488867
C5	C9	1.509482
C5	C8	1.508281
C5	C7	1.525842
C6	H29	1.088138
C6	C10	1.485546
C6	C7	1.515221
C7	C11	1.465379
C7	H30	1.083839
C8	H32	1.087779
C8	H33	1.091541
C8	H31	1.091473
C9	H35	1.091808
C9	H36	1.089824
C9	H34	1.091186
C10	C12	1.334989
C10	H37	1.086972
C12	C14	1.498150
C12	C13	1.498105
C13	H39	1.093228
C13	H38	1.087906
C13	H40	1.092483
C14	H42	1.089742
C14	H41	1.093258
C14	H43	1.092712
C15	H44	1.092747
C15	C17	1.466588
C15	C16	1.512540
C16	C18	1.391685
C16	C19	1.387909
C18	H45	1.083676
C18	C20	1.387688
C19	C21	1.387606
C19	H46	1.081746
C20	C22	1.389111
C21	H47	1.081579
C21	C22	1.383810
C22	H48	1.082435
C23	C24	1.386837
C23	C25	1.389022
C24	H49	1.082673
C24	C26	1.388091
C25	H50	1.083398
C25	C27	1.387435
C26	C28	1.387935
C26	H51	1.082216
C27	C28	1.389224
C27	H52	1.082237
C28	H53	1.081685

Solvation input


CPCM Dielectric	-0.03715939Eh
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	-1210.09093621	Eh
Nuclear Repulsion	2546.43439652	Eh
Electronic Energy	-3756.52533274	Eh
One Electron Energy	-6704.12949360	Eh
Two Electron Energy	2947.60416086	Eh
Potential Energy	-2414.79072193	Eh
Kinetic Energy	1204.69978572	Eh
Virial Ratio	2.00447510
Dispersion correction	-0.028171873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.40663	-26.81540	2.59123
y	13.17312	-14.51510	-1.34198
z	4.37087	-5.12365	-0.75278
μ [Debye]			7.66007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09093621	Eh
Final Single Point Energy	-1210.11910808
CPCM Dielectric	-0.03715939	Eh
Nuclear Repulsion	2546.43439652	Eh
Dispersion correction	-0.028171873	Eh

Report data

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