Cyphenothrin_RS_CONF3_water

Title:	Cyphenothrin_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413307
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF3_water
O	-1.073565	2.831528	-1.266831
O	-1.453510	-1.099595	0.317446
O	-3.566754	-1.764515	0.095104
O	3.597549	-0.619034	0.166520
N	-1.297249	-2.755568	-2.620458
C	-2.436265	1.714059	0.453323
C	-2.444906	1.297915	1.881886
C	-3.167065	0.437405	0.851423
C	-1.204996	1.708643	-0.395829
C	-1.241906	1.533868	-1.848688
C	-1.182985	0.853160	2.580893
C	-3.370523	2.055290	2.805516
C	-2.775068	-0.900024	0.390288
C	-0.024853	1.012426	-2.561308
C	-2.542465	1.285662	-2.562147
C	-0.994221	-2.391599	-0.045518
C	0.458961	-2.505552	0.342982
C	-1.169333	-2.581507	-1.490220
C	1.343169	-1.478271	0.033558
C	0.892986	-3.637769	1.015273
C	2.666749	-1.582485	0.434330
C	2.228841	-3.740036	1.381624
C	3.116324	-2.715127	1.104634
C	3.193477	0.687475	-0.000802
C	2.443080	1.337011	0.970980
C	3.604599	1.350256	-1.146332
C	2.089247	2.663976	0.775697
C	3.255401	2.683174	-1.322058
C	2.487285	3.339943	-0.371163
H	-3.125202	2.511421	0.193901
H	-4.246617	0.526236	0.867945
H	-0.277907	1.442144	0.107206
H	-0.465556	0.335491	1.951833
H	-0.677965	1.729684	2.991419
H	-1.425419	0.193856	3.415717
H	-2.870262	2.942930	3.196849
H	-3.665272	1.436916	3.654992
H	-4.278229	2.381413	2.297020
H	0.888605	1.202396	-1.997157
H	0.077995	1.484103	-3.540867
H	-0.106206	-0.062666	-2.722651
H	-2.711600	0.211522	-2.655841
H	-2.511792	1.700050	-3.571414
H	-3.399171	1.716700	-2.046321
H	-1.568205	-3.174184	0.458684
H	0.999972	-0.606369	-0.508196
H	0.196968	-4.430490	1.256275
H	2.577199	-4.618998	1.906808
H	4.153291	-2.786348	1.406794
H	2.130997	0.817271	1.868568
H	4.192152	0.830389	-1.892219
H	1.496846	3.169373	1.527249
H	3.574367	3.201659	-2.216651
H	2.206780	4.374380	-0.517123

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	C10	1.432068
O1	C9	1.427161
O2	C13	1.338525
O2	C16	1.418437
O3	C13	1.208820
O4	C21	1.366144
O4	C24	1.377765
N5	C18	1.150694
C6	C7	1.487966
C6	H30	1.085228
C6	C9	1.495698
C6	C8	1.523941
C7	C12	1.511117
C7	C8	1.524416
C7	C11	1.509590
C8	C13	1.468000
C8	H31	1.083327
C9	H32	1.087915
C9	C10	1.463799
C10	C15	1.504022
C10	C14	1.503645
C11	H35	1.091049
C11	H33	1.085542
C11	H34	1.091729
C12	H36	1.091470
C12	H38	1.090346
C12	H37	1.091271
C14	H39	1.090303
C14	H40	1.092059
C14	H41	1.090171
C15	H44	1.088952
C15	H43	1.091457
C15	H42	1.091404
C16	C18	1.467615
C16	H45	1.093671
C16	C17	1.508528
C17	C19	1.390278
C17	C20	1.386459
C19	C21	1.386846
C19	H46	1.082356
C20	C22	1.388949
C20	H47	1.082095
C21	C23	1.390792
C22	H48	1.081548
C22	C23	1.383759
C23	H49	1.082439
C24	C26	1.385835
C24	C25	1.389011
C25	H50	1.083139
C25	C27	1.387144
C26	C28	1.389061
C26	H51	1.082510
C27	H52	1.082218
C27	C29	1.389480
C28	H53	1.082064
C28	C29	1.387642
C29	H54	1.081687

Solvation input


CPCM Dielectric	-0.04481006Eh
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	-1285.31738652	Eh
Nuclear Repulsion	2901.77653794	Eh
Electronic Energy	-4187.09392446	Eh
One Electron Energy	-7516.72839864	Eh
Two Electron Energy	3329.63447419	Eh
Potential Energy	-2564.98775353	Eh
Kinetic Energy	1279.67036701	Eh
Virial Ratio	2.00441287
Dispersion correction	-0.036559999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.07682	8.75992	0.68311
y	15.67444	-15.30507	0.36937
z	5.24392	-2.78034	2.46358
μ [Debye]			6.56566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31738652	Eh
Final Single Point Energy	-1285.35394652
CPCM Dielectric	-0.04481006	Eh
Nuclear Repulsion	2901.77653794	Eh
Dispersion correction	-0.036559999	Eh

Report data

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