Cyphenothrin_RS_CONF53_water

Title:	Cyphenothrin_RS_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459070
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF53_water
O	-1.296004	2.985083	-1.071252
O	-1.572816	-1.056885	0.136631
O	-3.520460	-1.851459	-0.591186
O	3.248163	-0.223062	1.387300
N	-0.589682	-2.411352	-2.803746
C	-2.816771	1.641048	0.322463
C	-3.072643	1.061978	1.669275
C	-3.495016	0.280119	0.430887
C	-1.449716	1.822425	-0.258981
C	-1.176637	1.701950	-1.693428
C	-1.946262	0.613651	2.569084
C	-4.229796	1.640970	2.450645
C	-2.893817	-0.966246	-0.056712
C	0.216142	1.364277	-2.147956
C	-2.268437	1.335320	-2.661092
C	-0.936595	-2.273374	-0.212140
C	0.393941	-2.336974	0.495297
C	-0.755551	-2.337165	-1.667641
C	1.220203	-1.219039	0.539060
C	0.765014	-3.520242	1.115775
C	2.420136	-1.297711	1.229948
C	1.976985	-3.585160	1.790170
C	2.807290	-2.480143	1.851529
C	3.305304	0.744838	0.408448
C	3.714769	0.426458	-0.879498
C	3.013279	2.051617	0.764609
C	3.849624	1.442417	-1.814437
C	3.158812	3.060205	-0.179694
C	3.577694	2.760278	-1.468022
H	-3.511533	2.414013	0.009815
H	-4.559273	0.290822	0.228833
H	-0.612858	1.653491	0.417879
H	-1.042760	0.297927	2.056325
H	-1.670250	1.441345	3.224793
H	-2.271779	-0.210896	3.205005
H	-3.900743	2.506862	3.027930
H	-4.632506	0.907168	3.150836
H	-5.041985	1.964298	1.798990
H	0.465926	1.906467	-3.062520
H	0.303542	0.299504	-2.364254
H	0.955854	1.617782	-1.388874
H	-3.259686	1.621163	-2.312068
H	-2.269659	0.257889	-2.833217
H	-2.098497	1.816846	-3.626012
H	-1.542927	-3.135859	0.079339
H	0.923406	-0.293968	0.060478
H	0.111536	-4.382287	1.080644
H	2.274206	-4.504178	2.276737
H	3.747829	-2.525595	2.385267
H	3.940302	-0.598611	-1.146752
H	2.690762	2.280089	1.772531
H	4.175525	1.201026	-2.817642
H	2.939975	4.083079	0.097081
H	3.689265	3.548299	-2.200741

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	C9	1.426599
O1	C10	1.431007
O2	C13	1.338148
O2	C16	1.416426
O3	C13	1.209110
O4	C21	1.365745
O4	C24	1.377769
N5	C18	1.150544
C6	C7	1.488185
C6	H30	1.085319
C6	C9	1.496601
C6	C8	1.524434
C7	C12	1.511547
C7	C8	1.524240
C7	C11	1.509764
C8	H31	1.083321
C8	C13	1.467181
C9	C10	1.465170
C9	H32	1.089500
C10	C15	1.504267
C10	C14	1.503480
C11	H35	1.090979
C11	H33	1.085781
C11	H34	1.091428
C12	H38	1.090342
C12	H36	1.091468
C12	H37	1.091287
C14	H41	1.089791
C14	H39	1.092149
C14	H40	1.090030
C15	H42	1.089082
C15	H44	1.091704
C15	H43	1.091094
C16	H45	1.093837
C16	C18	1.468104
C16	C17	1.508257
C17	C20	1.386655
C17	C19	1.390828
C19	H46	1.082998
C19	C21	1.386851
C20	C22	1.388487
C20	H47	1.082307
C21	C23	1.390826
C22	C23	1.383558
C22	H48	1.081518
C23	H49	1.082384
C24	C25	1.388464
C24	C26	1.385569
C25	C27	1.387252
C25	H50	1.083077
C26	C28	1.389294
C26	H51	1.082646
C27	H52	1.082082
C27	C29	1.389499
C28	H53	1.082019
C28	C29	1.387518
C29	H54	1.081805

Solvation input


CPCM Dielectric	-0.04379198Eh
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	-1285.31679977	Eh
Nuclear Repulsion	2865.52230322	Eh
Electronic Energy	-4150.83910298	Eh
One Electron Energy	-7444.41900338	Eh
Two Electron Energy	3293.57990039	Eh
Potential Energy	-2564.98840566	Eh
Kinetic Energy	1279.67160589	Eh
Virial Ratio	2.00441144
Dispersion correction	-0.034791121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.36346	9.78845	0.42499
y	13.44806	-13.44294	0.00512
z	3.33915	-1.15531	2.18384
μ [Debye]			5.65502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31679977	Eh
Final Single Point Energy	-1285.35159089
CPCM Dielectric	-0.04379198	Eh
Nuclear Repulsion	2865.52230322	Eh
Dispersion correction	-0.034791121	Eh

Report data

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