Cyphenothrin_RR_CONF59_water

Title:	Cyphenothrin_RR_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458904
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_CONF59_water
O	-1.183802	1.829762	0.185176
O	0.409761	0.584422	-0.773827
O	-2.117342	-3.624319	-0.864602
N	-4.102911	2.995887	-0.823120
C	2.026067	1.227633	1.816603
C	2.421620	2.216534	0.766933
C	0.944668	2.002656	1.079732
C	2.241435	-0.241738	1.540531
C	2.187994	1.572125	3.277788
C	3.003476	3.538165	1.068337
C	0.082280	1.382507	0.070392
C	3.950312	4.172755	0.368834
C	4.625939	3.633408	-0.854497
C	4.407048	5.541302	0.775552
C	-2.153897	1.261363	-0.693084
C	-2.626408	-0.071959	-0.170787
C	-3.237242	2.242149	-0.753710
C	-2.206019	-1.227363	-0.810021
C	-3.397639	-0.146733	0.985084
C	-2.531495	-2.462169	-0.266202
C	-3.747771	-1.387293	1.491807
C	-3.304331	-2.552006	0.879254
C	-0.787252	-3.760090	-1.183876
C	0.225172	-3.186153	-0.423164
C	-0.485965	-4.542260	-2.290301
C	1.547678	-3.403378	-0.784029
C	0.841329	-4.755961	-2.632960
C	1.863816	-4.185468	-1.886654
H	2.739275	1.762338	-0.165405
H	0.468766	2.783715	1.661262
H	1.443218	-0.845188	1.978110
H	2.306678	-0.478759	0.481334
H	3.178852	-0.558540	2.001164
H	1.542889	0.938348	3.888557
H	3.217818	1.398792	3.595566
H	1.938032	2.607427	3.504112
H	2.592964	4.050866	1.933140
H	4.366575	4.231486	-1.731257
H	5.710903	3.700555	-0.750019
H	4.380235	2.597536	-1.076391
H	3.865460	5.915340	1.644035
H	5.473930	5.546365	1.012699
H	4.270129	6.255444	-0.040700
H	-1.757382	1.158185	-1.707732
H	-1.615621	-1.165110	-1.715569
H	-3.727325	0.753304	1.489579
H	-4.354496	-1.452728	2.384666
H	-3.555702	-3.521516	1.289471
H	0.000001	-2.580330	0.445620
H	-1.284262	-4.980970	-2.875344
H	2.334435	-2.956725	-0.189517
H	1.073412	-5.366013	-3.496011
H	2.897155	-4.350050	-2.160655

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	1.347656
O1	C15	1.426710
O2	C11	1.207017
O3	C23	1.374594
O3	C20	1.371203
N4	C17	1.149922
C5	C6	1.495391
C5	C8	1.510513
C5	C9	1.509953
C5	C7	1.520876
C6	C10	1.475164
C6	H29	1.084644
C6	C7	1.524787
C7	C11	1.465287
C7	H30	1.083842
C8	H33	1.091465
C8	H31	1.092144
C8	H32	1.087352
C9	H35	1.091588
C9	H34	1.091271
C9	H36	1.088831
C10	H37	1.085940
C10	C12	1.337351
C12	C14	1.498982
C12	C13	1.497967
C13	H40	1.087492
C13	H39	1.092049
C13	H38	1.092554
C14	H41	1.089718
C14	H42	1.092933
C14	H43	1.093166
C15	H44	1.094249
C15	C17	1.462619
C15	C16	1.507915
C16	C19	1.391555
C16	C18	1.385751
C18	H45	1.082803
C18	C20	1.387955
C19	H46	1.083178
C19	C21	1.385045
C20	C22	1.384708
C21	C22	1.388674
C21	H47	1.081478
C22	H48	1.082319
C23	C24	1.390356
C23	C25	1.388071
C24	H49	1.082825
C24	C26	1.387960
C25	C27	1.387369
C25	H50	1.082599
C26	H51	1.082557
C26	C28	1.388305
C27	H52	1.082073
C27	C28	1.388494
C28	H53	1.081644

Solvation input


CPCM Dielectric	-0.03530172Eh
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	-1210.09345605	Eh
Nuclear Repulsion	2504.91632301	Eh
Electronic Energy	-3715.00977906	Eh
One Electron Energy	-6621.25014378	Eh
Two Electron Energy	2906.24036472	Eh
Potential Energy	-2414.79314203	Eh
Kinetic Energy	1204.69968597	Eh
Virial Ratio	2.00447727
Dispersion correction	-0.026674008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.81936	-32.93112	1.88824
y	14.45305	-14.85639	-0.40334
z	11.09643	-10.02803	1.06840
μ [Debye]			5.60903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09345605	Eh
Final Single Point Energy	-1210.12013006
CPCM Dielectric	-0.03530172	Eh
Nuclear Repulsion	2504.91632301	Eh
Dispersion correction	-0.026674008	Eh

Report data

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