Cyphenothrin_RR_CONF19_water

Title:	Cyphenothrin_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413509
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_CONF19_water
O	-1.111017	1.256063	1.174425
O	-0.690150	2.148780	-0.832653
O	-1.643955	-3.162256	-1.341976
N	-3.743771	0.771449	3.110498
C	2.142585	0.883344	-0.132339
C	2.213379	2.377866	-0.056746
C	1.110460	1.658430	0.679106
C	1.763615	0.249603	-1.447328
C	3.108019	0.053396	0.675678
C	3.252468	3.083480	0.730951
C	-0.282927	1.743623	0.227146
C	4.287821	3.752024	0.216077
C	4.562236	3.865518	-1.251199
C	5.275820	4.450511	1.099850
C	-2.487309	1.193703	0.857148
C	-2.851065	0.067874	-0.090549
C	-3.168952	0.967657	2.133785
C	-2.010551	-1.026102	-0.252611
C	-4.073848	0.131575	-0.740544
C	-2.410627	-2.064308	-1.084818
C	-4.462387	-0.920267	-1.557263
C	-3.640154	-2.019350	-1.732179
C	-0.510875	-3.412203	-0.599294
C	0.709343	-3.414803	-1.255029
C	-0.598976	-3.713879	0.752573
C	1.861239	-3.725670	-0.544175
C	0.560133	-4.011147	1.454019
C	1.791668	-4.017298	0.810688
H	1.894272	2.877487	-0.966442
H	1.225628	1.567489	1.753768
H	1.182925	0.907902	-2.090247
H	2.670308	-0.018047	-1.992990
H	1.192796	-0.668360	-1.295505
H	2.702561	-0.946414	0.844679
H	4.052935	-0.059440	0.140849
H	3.326778	0.491979	1.648645
H	3.154333	3.042821	1.811717
H	5.548785	3.457211	-1.483780
H	3.836035	3.343510	-1.871400
H	4.583024	4.912171	-1.563810
H	5.042811	4.326953	2.157422
H	6.288191	4.075044	0.929057
H	5.303977	5.521649	0.883153
H	-2.849998	2.147714	0.459807
H	-1.059802	-1.069749	0.261327
H	-4.719864	0.989911	-0.606421
H	-5.416465	-0.883846	-2.064597
H	-3.941910	-2.838556	-2.371862
H	0.757777	-3.181102	-2.310729
H	-1.559124	-3.717392	1.253140
H	2.815569	-3.729949	-1.053473
H	0.497491	-4.244944	2.508318
H	2.691532	-4.254236	1.362309

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	1.413766
O1	C11	1.349365
O2	C11	1.205469
O3	C23	1.377650
O3	C20	1.363600
N4	C17	1.150166
C5	C6	1.498106
C5	C8	1.508125
C5	C9	1.507902
C5	C7	1.524626
C6	C10	1.482587
C6	H29	1.085816
C6	C7	1.508475
C7	C11	1.467329
C7	H30	1.084635
C8	H31	1.088073
C8	H33	1.091577
C8	H32	1.091547
C9	H35	1.091623
C9	H34	1.092052
C9	H36	1.089438
C10	H37	1.085974
C10	C12	1.335665
C12	C13	1.497025
C12	C14	1.498359
C13	H40	1.092538
C13	H38	1.092743
C13	H39	1.088352
C14	H43	1.093200
C14	H42	1.093179
C14	H41	1.089963
C15	H44	1.095244
C15	C17	1.464765
C15	C16	1.515895
C16	C19	1.386272
C16	C18	1.389069
C18	H45	1.081647
C18	C20	1.389425
C19	C21	1.387215
C19	H46	1.082620
C20	C22	1.390264
C21	H47	1.081193
C21	C22	1.383707
C22	H48	1.082289
C23	C25	1.387917
C23	C24	1.385253
C24	H49	1.082342
C24	C26	1.388818
C25	C27	1.387057
C25	H50	1.082804
C26	H51	1.081734
C26	C28	1.387639
C27	H52	1.081726
C27	C28	1.389457
C28	H53	1.081749

Solvation input


CPCM Dielectric	-0.03617209Eh
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	-1210.09261137	Eh
Nuclear Repulsion	2547.70938994	Eh
Electronic Energy	-3757.80200131	Eh
One Electron Energy	-6706.65379888	Eh
Two Electron Energy	2948.85179757	Eh
Potential Energy	-2414.79915416	Eh
Kinetic Energy	1204.70654279	Eh
Virial Ratio	2.00447086
Dispersion correction	-0.028735310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.36506	-34.37758	1.98749
y	12.52501	-12.63057	-0.10556
z	-4.09115	3.40602	-0.68514
μ [Debye]			5.35026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09261137	Eh
Final Single Point Energy	-1210.12134668
CPCM Dielectric	-0.03617209	Eh
Nuclear Repulsion	2547.70938994	Eh
Dispersion correction	-0.028735310	Eh

Report data

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