Cyphenothrin_RS_CONF106_water

Title:	Cyphenothrin_RS_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420143
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_CONF106_water
O	-3.993636	2.094535	-1.706275
O	-1.180671	-0.645894	-0.446180
O	-1.721396	-1.702653	1.438959
O	3.675390	-0.924709	1.210737
N	-0.150152	-1.339063	-3.488871
C	-2.730636	1.702109	0.381761
C	-1.449960	1.957038	1.094687
C	-2.156627	0.618307	1.285529
C	-2.833184	1.527263	-1.100849
C	-3.847766	0.670782	-1.715410
C	-0.138000	2.086306	0.360353
C	-1.511341	2.856626	2.307048
C	-1.676644	-0.680320	0.796452
C	-3.589013	0.067755	-3.068571
C	-4.820098	-0.098510	-0.862650
C	-0.653426	-1.850087	-0.974677
C	0.635141	-2.296866	-0.318067
C	-0.390521	-1.552086	-2.384536
C	1.542149	-1.349066	0.140746
C	0.912942	-3.651193	-0.233168
C	2.739151	-1.774223	0.698628
C	2.121721	-4.059506	0.315924
C	3.036246	-3.131721	0.781481
C	3.537413	0.437973	1.051758
C	3.339898	1.210245	2.185241
C	3.654676	1.021152	-0.202308
C	3.269069	2.591743	2.060613
C	3.568197	2.401162	-0.315029
C	3.377947	3.189575	0.813108
H	-3.606601	2.174979	0.814506
H	-2.656305	0.503992	2.239895
H	-1.921804	1.701140	-1.669774
H	0.024202	3.135305	0.106341
H	0.685055	1.777097	1.006436
H	-0.069131	1.518027	-0.562790
H	-2.458774	2.761833	2.838318
H	-1.397580	3.900608	2.009515
H	-0.708118	2.619515	3.006735
H	-4.500771	0.064231	-3.669180
H	-3.264109	-0.968104	-2.965130
H	-2.818899	0.609240	-3.618168
H	-4.411887	-1.083109	-0.628969
H	-5.758421	-0.254055	-1.398372
H	-5.049029	0.402173	0.076949
H	-1.394880	-2.655621	-0.938290
H	1.311366	-0.295219	0.065694
H	0.197037	-4.380335	-0.590137
H	2.351694	-5.114039	0.387011
H	3.974241	-3.452687	1.216104
H	3.251779	0.737758	3.155268
H	3.813436	0.407278	-1.080132
H	3.120982	3.198945	2.943819
H	3.657127	2.860740	-1.290485
H	3.316473	4.265481	0.718547

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	1.426530
O1	C10	1.431235
O2	C13	1.338398
O2	C16	1.416819
O3	C13	1.208297
O4	C24	1.378845
O4	C21	1.363992
N5	C18	1.150092
C6	H30	1.085444
C6	C9	1.496402
C6	C7	1.487744
C6	C8	1.523453
C7	C8	1.525778
C7	C12	1.510909
C7	C11	1.509038
C8	H31	1.083310
C8	C13	1.468337
C9	C10	1.463086
C9	H32	1.088358
C10	C14	1.503875
C10	C15	1.504805
C11	H33	1.091435
C11	H35	1.086221
C11	H34	1.091079
C12	H36	1.090350
C12	H37	1.091497
C12	H38	1.091307
C14	H40	1.090535
C14	H39	1.091809
C14	H41	1.090109
C15	H44	1.089008
C15	H42	1.091182
C15	H43	1.091624
C16	H45	1.095428
C16	C18	1.464796
C16	C17	1.513656
C17	C20	1.385129
C17	C19	1.389783
C19	H46	1.081428
C19	C21	1.387373
C20	C22	1.389017
C20	H47	1.082402
C21	C23	1.392096
C22	C23	1.383432
C22	H48	1.081657
C23	H49	1.082474
C24	C25	1.385713
C24	C26	1.387995
C25	H50	1.082572
C25	C27	1.388915
C26	C28	1.387304
C26	H51	1.082876
C27	C29	1.387633
C27	H52	1.081978
C28	H53	1.081959
C28	C29	1.389418
C29	H54	1.081802

Solvation input


CPCM Dielectric	-0.04521198Eh
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	-1285.31530203	Eh
Nuclear Repulsion	2838.52587734	Eh
Electronic Energy	-4123.84117937	Eh
One Electron Energy	-7390.41845190	Eh
Two Electron Energy	3266.57727253	Eh
Potential Energy	-2564.98999376	Eh
Kinetic Energy	1279.67469173	Eh
Virial Ratio	2.00440785
Dispersion correction	-0.033894782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.67241	13.92619	0.25378
y	13.53653	-13.30729	0.22925
z	2.11826	-0.86868	1.24958
μ [Debye]			3.29298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31530203	Eh
Final Single Point Energy	-1285.34919681
CPCM Dielectric	-0.04521198	Eh
Nuclear Repulsion	2838.52587734	Eh
Dispersion correction	-0.033894782	Eh

Report data

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