Cyphenothrin_RR_CONF854_water

Title:	Cyphenothrin_RR_CONF854_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420252
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_CONF854_water
O	-0.661902	1.538929	-0.158630
O	-1.183839	3.605818	0.496916
O	-0.516414	-3.485498	0.268254
N	-2.529561	1.315826	2.671798
C	1.536824	4.366687	-0.892357
C	1.742887	4.221775	0.572332
C	1.057001	3.099386	-0.192713
C	0.547530	5.382426	-1.407487
C	2.714575	4.167244	-1.815525
C	3.083132	3.991559	1.170533
C	-0.356317	2.830201	0.080288
C	3.333330	3.169600	2.193188
C	2.280134	2.341292	2.863838
C	4.717913	3.002952	2.739996
C	-1.992787	1.131893	0.114738
C	-2.153601	-0.309114	-0.298948
C	-2.274570	1.259489	1.551288
C	-1.237147	-1.262627	0.128234
C	-3.238307	-0.673539	-1.082550
C	-1.421924	-2.589568	-0.227403
C	-3.413902	-2.007893	-1.422736
C	-2.516291	-2.972520	-0.996870
C	-0.197333	-4.616311	-0.445644
C	0.069664	-4.573868	-1.808433
C	-0.086953	-5.801966	0.265017
C	0.437707	-5.741812	-2.460388
C	0.296875	-6.959532	-0.397944
C	0.553261	-6.936784	-1.761815
H	1.056799	4.805672	1.181961
H	1.653637	2.215477	-0.385058
H	-0.236495	5.620966	-0.693134
H	1.071517	6.312417	-1.635343
H	0.076024	5.038139	-2.329545
H	2.375261	3.880359	-2.812076
H	3.280980	5.095247	-1.914784
H	3.398959	3.395494	-1.463611
H	3.908023	4.556734	0.745210
H	2.359644	2.424851	3.949982
H	1.265667	2.618581	2.582937
H	2.414947	1.282273	2.626848
H	5.451111	3.595363	2.193282
H	4.761125	3.295311	3.792064
H	5.028768	1.955867	2.698557
H	-2.714776	1.753972	-0.422681
H	-0.388149	-0.988408	0.743339
H	-3.943845	0.074691	-1.419406
H	-4.263056	-2.302819	-2.024201
H	-2.676063	-4.009831	-1.260629
H	-0.005134	-3.645220	-2.360131
H	-0.293075	-5.816878	1.327649
H	0.641415	-5.711853	-3.522664
H	0.387040	-7.883733	0.157554
H	0.844098	-7.842372	-2.277023

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	1.418331
O1	C11	1.348276
O2	C11	1.208285
O3	C23	1.374846
O3	C20	1.366863
N4	C17	1.150538
C5	C6	1.486195
C5	C9	1.509674
C5	C8	1.508571
C5	C7	1.525052
C6	C10	1.485631
C6	H29	1.087796
C6	C7	1.521674
C7	H30	1.083636
C7	C11	1.464397
C8	H32	1.091496
C8	H31	1.087151
C8	H33	1.091349
C9	H35	1.091722
C9	H36	1.089873
C9	H34	1.091124
C10	H37	1.086631
C10	C12	1.335679
C12	C14	1.497945
C12	C13	1.498362
C13	H40	1.093554
C13	H38	1.092251
C13	H39	1.088549
C14	H42	1.092789
C14	H43	1.093039
C14	H41	1.089691
C15	C17	1.469476
C15	C16	1.507812
C15	H44	1.094107
C16	C19	1.386876
C16	C18	1.389806
C18	H45	1.083673
C18	C20	1.386143
C19	H46	1.082176
C19	C21	1.388186
C20	C22	1.391535
C21	C22	1.384764
C21	H47	1.081575
C22	H48	1.082178
C23	C25	1.386723
C23	C24	1.389346
C24	H49	1.082752
C24	C26	1.387297
C25	H50	1.082541
C25	C27	1.388092
C26	H51	1.082047
C26	C28	1.388998
C27	H52	1.082061
C27	C28	1.387946
C28	H53	1.081719

Solvation input


CPCM Dielectric	-0.03731572Eh
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	-1210.09285044	Eh
Nuclear Repulsion	2417.50664760	Eh
Electronic Energy	-3627.59949804	Eh
One Electron Energy	-6446.59308379	Eh
Two Electron Energy	2818.99358575	Eh
Potential Energy	-2414.78334989	Eh
Kinetic Energy	1204.69049945	Eh
Virial Ratio	2.00448443
Dispersion correction	-0.024734595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.19163	-23.11453	1.07710
y	18.59410	-19.76689	-1.17279
z	-2.47731	-0.15850	-2.63582
μ [Debye]			7.82739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09285044	Eh
Final Single Point Energy	-1210.11758504
CPCM Dielectric	-0.03731572	Eh
Nuclear Repulsion	2417.5066476	Eh
Dispersion correction	-0.024734595	Eh

Report data

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