Cyphenothrin_RR_CONF182_water

Title:	Cyphenothrin_RR_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413514
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_CONF182_water
O	-0.824652	1.859756	-0.528544
O	0.874279	0.430429	-0.261716
O	-2.045524	-3.851249	0.244036
N	-3.590259	2.032857	-2.311555
C	1.506280	2.467423	2.094470
C	2.480139	2.634686	0.981051
C	0.998328	2.640024	0.664777
C	1.395323	1.129668	2.782462
C	1.225092	3.633015	3.010332
C	3.270061	3.880645	0.798539
C	0.396804	1.522433	-0.068301
C	3.610188	4.400400	-0.383615
C	3.214061	3.794169	-1.694363
C	4.414588	5.660107	-0.482344
C	-1.563247	0.833514	-1.178590
C	-2.052304	-0.213996	-0.205275
C	-2.695377	1.519882	-1.802228
C	-1.813359	-1.553016	-0.472830
C	-2.711715	0.175071	0.954824
C	-2.220957	-2.511029	0.447000
C	-3.126954	-0.794490	1.853480
C	-2.877083	-2.136835	1.611043
C	-0.936803	-4.329374	-0.410651
C	-1.126341	-5.443147	-1.216361
C	0.329711	-3.783930	-0.238060
C	-0.037386	-6.016918	-1.856156
C	1.407039	-4.362004	-0.894839
C	1.232042	-5.476451	-1.704330
H	2.984326	1.717411	0.685099
H	0.550547	3.605216	0.457976
H	1.699427	0.295801	2.152922
H	2.038626	1.120538	3.664411
H	0.373482	0.945805	3.120507
H	1.258355	4.591159	2.492003
H	0.236029	3.533821	3.460499
H	1.955073	3.665864	3.821712
H	3.602674	4.384983	1.701474
H	2.534293	4.458251	-2.234742
H	4.088642	3.663516	-2.335868
H	2.726265	2.826465	-1.593933
H	3.877035	6.420612	-1.054372
H	4.649423	6.077078	0.496712
H	5.354817	5.484739	-1.010950
H	-0.978927	0.371144	-1.981092
H	-1.306409	-1.835918	-1.387198
H	-2.900842	1.221063	1.160740
H	-3.642204	-0.504609	2.759204
H	-3.191867	-2.892229	2.319413
H	-2.118451	-5.859364	-1.336250
H	0.485545	-2.919011	0.394414
H	-0.187770	-6.886681	-2.481876
H	2.392999	-3.935719	-0.764575
H	2.078506	-5.920432	-2.210622

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	1.348171
O1	C15	1.421708
O2	C11	1.207421
O3	C23	1.373492
O3	C20	1.366807
N4	C17	1.150379
C5	C9	1.508799
C5	C7	1.527033
C5	C8	1.508388
C5	C6	1.488650
C6	C7	1.515197
C6	H29	1.087743
C6	C10	1.486506
C7	H30	1.083914
C7	C11	1.465689
C8	H32	1.091676
C8	H31	1.088179
C8	H33	1.091897
C9	H34	1.089868
C9	H36	1.091920
C9	H35	1.091208
C10	C12	1.335410
C10	H37	1.086407
C12	C13	1.497496
C12	C14	1.497888
C13	H39	1.092470
C13	H38	1.093206
C13	H40	1.088339
C14	H43	1.092799
C14	H41	1.092953
C14	H42	1.089754
C15	H44	1.095091
C15	C17	1.463470
C15	C16	1.511223
C16	C19	1.389973
C16	C18	1.386238
C18	H45	1.083098
C18	C20	1.389249
C19	C21	1.385660
C19	H46	1.082714
C20	C22	1.387631
C21	H47	1.081596
C21	C22	1.386759
C22	H48	1.082357
C23	C25	1.389732
C23	C24	1.387654
C24	C26	1.387218
C24	H49	1.082540
C25	H50	1.082771
C25	C27	1.387863
C26	H51	1.081956
C26	C28	1.388021
C27	C28	1.388485
C27	H52	1.082037
C28	H53	1.081643

Solvation input


CPCM Dielectric	-0.03420162Eh
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	-1210.09175496	Eh
Nuclear Repulsion	2483.94466959	Eh
Electronic Energy	-3694.03642456	Eh
One Electron Energy	-6579.32530835	Eh
Two Electron Energy	2885.28888380	Eh
Potential Energy	-2414.78607715	Eh
Kinetic Energy	1204.69432219	Eh
Virial Ratio	2.00448033
Dispersion correction	-0.026286475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.84281	-25.21611	1.62670
y	22.19871	-21.92967	0.26903
z	9.61513	-8.60050	1.01463
μ [Debye]			4.92086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09175496	Eh
Final Single Point Energy	-1210.11804144
CPCM Dielectric	-0.03420162	Eh
Nuclear Repulsion	2483.94466959	Eh
Dispersion correction	-0.026286475	Eh

Report data

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