Cyphenothrin_RR_CONF118_water

Title:	Cyphenothrin_RR_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420359
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_CONF118_water
O	-1.109019	2.012900	-0.585672
O	0.583124	0.560446	-0.743471
O	-2.142419	-3.729978	-0.142869
N	-4.108241	2.395696	-1.892223
C	1.458619	2.254722	1.796590
C	2.367061	2.525938	0.636386
C	0.877322	2.628116	0.436219
C	1.340164	0.843334	2.316213
C	1.320551	3.302122	2.871763
C	3.188881	3.760222	0.553025
C	0.158392	1.620467	-0.354190
C	4.478113	3.839907	0.893219
C	5.265159	2.683725	1.429528
C	5.241727	5.122119	0.759273
C	-1.962159	1.065311	-1.218370
C	-2.318362	-0.073298	-0.291174
C	-3.157569	1.824176	-1.588677
C	-2.064712	-1.377517	-0.686599
C	-2.863344	0.198581	0.959202
C	-2.342816	-2.418286	0.190600
C	-3.155875	-0.852213	1.813132
C	-2.888007	-2.161573	1.439917
C	-1.032419	-4.108926	-0.857398
C	0.210539	-3.508076	-0.690334
C	-1.192429	-5.181021	-1.725322
C	1.293745	-3.987162	-1.415021
C	-0.097278	-5.655928	-2.432904
C	1.148285	-5.058264	-2.287278
H	2.819406	1.634203	0.211689
H	0.457132	3.626817	0.382968
H	0.336474	0.647020	2.700364
H	1.569664	0.088183	1.567309
H	2.040697	0.701240	3.141762
H	2.136327	3.214682	3.592449
H	1.337825	4.315964	2.473542
H	0.383423	3.172219	3.415919
H	2.693906	4.656106	0.188776
H	6.103768	2.444364	0.769767
H	5.701321	2.937220	2.399560
H	4.671362	1.779738	1.560572
H	6.099264	4.999458	0.092324
H	4.624037	5.930363	0.367884
H	5.645725	5.440201	1.723817
H	-1.517459	0.683274	-2.142742
H	-1.646127	-1.572104	-1.666800
H	-3.062759	1.217754	1.266851
H	-3.585372	-0.652996	2.785830
H	-3.104538	-2.981085	2.113019
H	0.345542	-2.677163	-0.008493
H	-2.166571	-5.641114	-1.841482
H	2.261420	-3.518339	-1.287415
H	-0.225080	-6.492654	-3.107813
H	1.998822	-5.425661	-2.846103

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	1.346818
O1	C15	1.423404
O2	C11	1.206475
O3	C20	1.368173
O3	C23	1.373409
N4	C17	1.150023
C5	C7	1.525758
C5	C6	1.498298
C5	C8	1.508660
C5	C9	1.507351
C6	C7	1.506595
C6	H29	1.086359
C6	C10	1.485192
C7	H30	1.084804
C7	C11	1.468660
C8	H33	1.092002
C8	H32	1.088017
C8	H31	1.092476
C9	H34	1.092028
C9	H35	1.089382
C9	H36	1.091416
C10	C12	1.335740
C10	H37	1.086410
C12	C13	1.497940
C12	C14	1.498371
C13	H39	1.093371
C13	H38	1.093546
C13	H40	1.089477
C14	H42	1.089947
C14	H41	1.093269
C14	H43	1.093040
C15	C16	1.510961
C15	H44	1.094611
C15	C17	1.463560
C16	C19	1.390814
C16	C18	1.386249
C18	C20	1.389252
C18	H45	1.083454
C19	C21	1.385258
C19	H46	1.083110
C20	C22	1.387057
C21	H47	1.081802
C21	C22	1.387612
C22	H48	1.082383
C23	C24	1.390639
C23	C25	1.388626
C24	H49	1.083305
C24	C26	1.388535
C25	H50	1.083573
C25	C27	1.387647
C26	C28	1.388975
C26	H51	1.082808
C27	H52	1.082565
C27	C28	1.389186
C28	H53	1.081979

Solvation input


CPCM Dielectric	-0.03490227Eh
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	-1210.09229725	Eh
Nuclear Repulsion	2479.52409760	Eh
Electronic Energy	-3689.61639484	Eh
One Electron Energy	-6570.46352944	Eh
Two Electron Energy	2880.84713459	Eh
Potential Energy	-2414.76113545	Eh
Kinetic Energy	1204.66883821	Eh
Virial Ratio	2.00450203
Dispersion correction	-0.026524090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.67859	-31.74267	1.93592
y	17.30726	-17.33431	-0.02705
z	16.80881	-15.54283	1.26597
μ [Debye]			5.87986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09229725	Eh
Final Single Point Energy	-1210.11882134
CPCM Dielectric	-0.03490227	Eh
Nuclear Repulsion	2479.5240976	Eh
Dispersion correction	-0.026524090	Eh

Report data

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