Cyphenothrin_RR_CONF953_water

Title:	Cyphenothrin_RR_CONF953_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458936
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_CONF953_water
O	-0.731466	1.631139	-0.224440
O	-1.265336	3.669334	0.512820
O	-0.421519	-3.409654	0.254086
N	-2.336849	1.294628	2.745146
C	1.459522	4.550612	-0.802461
C	1.713383	4.190908	0.617109
C	0.957744	3.213798	-0.274577
C	0.505189	5.675446	-1.115664
C	2.591115	4.436519	-1.795648
C	3.059343	3.824568	1.125334
C	-0.441810	2.922606	0.039705
C	3.309355	2.816599	1.964562
C	2.248677	1.896134	2.489460
C	4.701016	2.517613	2.429918
C	-2.018302	1.166542	0.148012
C	-2.151909	-0.276618	-0.269070
C	-2.190287	1.268952	1.604014
C	-1.197254	-1.207161	0.124613
C	-3.251973	-0.668450	-1.017178
C	-1.361933	-2.539930	-0.221320
C	-3.405729	-2.007118	-1.350694
C	-2.473353	-2.950089	-0.951586
C	-0.105546	-4.559637	-0.428325
C	0.118341	-5.696371	0.335341
C	0.057763	-4.586365	-1.807747
C	0.511406	-6.871791	-0.288670
C	0.436635	-5.773316	-2.419213
C	0.666094	-6.917968	-1.667321
H	1.071710	4.707073	1.328242
H	1.524196	2.352429	-0.608074
H	1.066642	6.607278	-1.204576
H	-0.003936	5.509438	-2.066441
H	-0.249867	5.825870	-0.347877
H	3.251176	3.596537	-1.580362
H	2.199724	4.301056	-2.805267
H	3.196009	5.345146	-1.794439
H	3.888413	4.442695	0.791409
H	1.237903	2.280475	2.363058
H	2.300012	0.923988	1.990898
H	2.399952	1.704320	3.553730
H	4.977436	1.486534	2.194858
H	5.438430	3.177612	1.973801
H	4.780366	2.617598	3.515166
H	-2.807108	1.762147	-0.320524
H	-0.334934	-0.910555	0.710754
H	-3.987789	0.061511	-1.328085
H	-4.267572	-2.323388	-1.922491
H	-2.620628	-3.991841	-1.204709
H	-0.006379	-5.657937	1.410040
H	-0.103435	-3.698221	-2.405359
H	0.691090	-7.755424	0.309483
H	0.559607	-5.796870	-3.493988
H	0.966274	-7.837155	-2.152294

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	1.417927
O1	C11	1.349652
O2	C11	1.208154
O3	C23	1.374040
O3	C20	1.366312
N4	C17	1.150792
C5	C8	1.508012
C5	C7	1.522338
C5	C9	1.509947
C5	C6	1.486274
C6	C7	1.523430
C6	C10	1.484623
C6	H29	1.088063
C7	H30	1.083533
C7	C11	1.463666
C8	H31	1.091534
C8	H33	1.087306
C8	H32	1.091212
C9	H36	1.091559
C9	H34	1.089770
C9	H35	1.091269
C10	C12	1.335220
C10	H37	1.086712
C12	C14	1.497554
C12	C13	1.499270
C13	H39	1.093740
C13	H38	1.088742
C13	H40	1.091947
C14	H43	1.092729
C14	H41	1.093062
C14	H42	1.089688
C15	C17	1.469697
C15	C16	1.508151
C15	H44	1.093840
C16	C19	1.386845
C16	C18	1.390059
C18	H45	1.084035
C18	C20	1.386745
C19	H46	1.082096
C19	C21	1.388130
C20	C22	1.391680
C21	C22	1.384849
C21	H47	1.081551
C22	H48	1.082131
C23	C24	1.387615
C23	C25	1.389313
C24	H49	1.082594
C24	C26	1.387625
C25	H50	1.082555
C25	C27	1.387908
C26	H51	1.082072
C26	C28	1.388070
C27	H52	1.082044
C27	C28	1.388604
C28	H53	1.081763

Solvation input


CPCM Dielectric	-0.03725834Eh
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	-1210.09207562	Eh
Nuclear Repulsion	2427.59499820	Eh
Electronic Energy	-3637.68707382	Eh
One Electron Energy	-6466.76237323	Eh
Two Electron Energy	2829.07529942	Eh
Potential Energy	-2414.77789807	Eh
Kinetic Energy	1204.68582246	Eh
Virial Ratio	2.00448769
Dispersion correction	-0.025134833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.63555	-22.69732	0.93824
y	17.58805	-18.78059	-1.19254
z	-2.97863	0.34531	-2.63333
μ [Debye]			7.72508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09207562	Eh
Final Single Point Energy	-1210.11721045
CPCM Dielectric	-0.03725834	Eh
Nuclear Repulsion	2427.5949982	Eh
Dispersion correction	-0.025134833	Eh

Report data

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