Cyphenothrin_RR_CONF221_water

Title:	Cyphenothrin_RR_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413496
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_CONF221_water
O	-0.331320	0.719613	1.399565
O	-0.887081	2.446828	0.095700
O	-1.446959	-2.957651	-2.086191
N	-1.840827	-1.351173	3.463882
C	2.142521	2.128885	-0.767789
C	1.986855	3.319196	0.126600
C	1.420132	1.980535	0.563660
C	1.371154	2.103314	-2.064249
C	3.474082	1.424363	-0.863819
C	3.106988	3.897486	0.894178
C	-0.032516	1.784922	0.631777
C	3.371017	5.197773	1.061711
C	2.565732	6.321648	0.484061
C	4.542918	5.638549	1.886849
C	-1.707552	0.378916	1.509182
C	-2.252325	-0.254230	0.250168
C	-1.766802	-0.583887	2.610505
C	-1.572237	-1.325510	-0.316391
C	-3.418780	0.228665	-0.322103
C	-2.082443	-1.920825	-1.459906
C	-3.911521	-0.373100	-1.471748
C	-3.252256	-1.449094	-2.042681
C	-0.776603	-3.893184	-1.331620
C	-1.370642	-4.496367	-0.229998
C	0.494381	-4.259295	-1.745758
C	-0.672938	-5.476016	0.460791
C	1.176182	-5.250176	-1.051730
C	0.599130	-5.858169	0.054124
H	1.234078	4.023208	-0.210934
H	1.980468	1.445364	1.321874
H	2.000352	2.494892	-2.865576
H	1.092892	1.082867	-2.334959
H	0.466153	2.706193	-2.041784
H	4.125981	1.938984	-1.572328
H	3.996844	1.366364	0.089606
H	3.335516	0.403546	-1.224009
H	3.770456	3.185801	1.376808
H	3.218910	7.031165	-0.031755
H	1.802486	6.002133	-0.224361
H	2.067946	6.884976	1.279449
H	4.222088	6.288296	2.705313
H	5.085732	4.797084	2.316634
H	5.245222	6.223383	1.287212
H	-2.310933	1.247481	1.792756
H	-0.655943	-1.691177	0.132289
H	-3.938473	1.066355	0.124137
H	-4.820488	-0.003501	-1.926737
H	-3.639068	-1.923139	-2.935590
H	-2.366565	-4.213303	0.087316
H	0.943002	-3.778354	-2.605621
H	-1.132994	-5.947343	1.319310
H	2.167122	-5.539462	-1.376035
H	1.135572	-6.625559	0.595821

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	1.422007
O1	C11	1.346724
O2	C11	1.206557
O3	C23	1.376218
O3	C20	1.367875
N4	C17	1.149983
C5	C9	1.509512
C5	C7	1.522041
C5	C8	1.508797
C5	C6	1.496998
C6	H29	1.084544
C6	C10	1.475904
C6	C7	1.517962
C7	H30	1.084100
C7	C11	1.467341
C8	H31	1.091489
C8	H32	1.091799
C8	H33	1.087656
C9	H35	1.088882
C9	H34	1.091692
C9	H36	1.091332
C10	H37	1.086102
C10	C12	1.337357
C12	C14	1.499496
C12	C13	1.498419
C13	H38	1.093674
C13	H39	1.089264
C13	H40	1.094427
C14	H43	1.093081
C14	H42	1.089691
C14	H41	1.093154
C15	C16	1.510883
C15	H44	1.094937
C15	C17	1.464040
C16	C18	1.389658
C16	C19	1.386109
C18	C20	1.386484
C18	H45	1.083799
C19	H46	1.082098
C19	C21	1.388020
C20	C22	1.389467
C21	H47	1.081591
C21	C22	1.385048
C22	H48	1.082418
C23	C24	1.389346
C23	C25	1.385983
C24	C26	1.386972
C24	H49	1.082902
C25	H50	1.082557
C25	C27	1.388659
C26	C28	1.389092
C26	H51	1.082061
C27	H52	1.082045
C27	C28	1.387645
C28	H53	1.081708

Solvation input


CPCM Dielectric	-0.03606864Eh
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	-1210.09410023	Eh
Nuclear Repulsion	2469.10203275	Eh
Electronic Energy	-3679.19613298	Eh
One Electron Energy	-6549.93003780	Eh
Two Electron Energy	2870.73390482	Eh
Potential Energy	-2414.78726334	Eh
Kinetic Energy	1204.69316310	Eh
Virial Ratio	2.00448325
Dispersion correction	-0.025102339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.05193	-26.09614	0.95579
y	26.43451	-25.64520	0.78931
z	-4.38493	3.53610	-0.84883
μ [Debye]			3.81868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09410023	Eh
Final Single Point Energy	-1210.11920257
CPCM Dielectric	-0.03606864	Eh
Nuclear Repulsion	2469.10203275	Eh
Dispersion correction	-0.025102339	Eh

Report data

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