Phenothrin_RS_CONF4_water

Title:	Phenothrin_RS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409927
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF4_water
O	-1.477518	2.121927	0.941107
O	-2.162927	1.230129	-0.983536
O	3.320425	0.944602	-0.431080
C	-3.527170	-0.946790	0.778072
C	-2.122598	-1.453507	0.676104
C	-2.383608	0.001235	1.076880
C	-4.325073	-1.372163	1.987729
C	-4.373558	-0.809195	-0.462862
C	-1.490569	-1.822601	-0.607774
C	-2.021261	1.138779	0.214857
C	-0.995331	-3.028364	-0.908334
C	-0.342325	-3.274622	-2.234717
C	-1.029388	-4.220952	-0.002690
C	-0.974855	3.256897	0.232653
C	0.224875	2.914770	-0.606147
C	1.210361	2.077021	-0.094793
C	0.361028	3.445566	-1.882504
C	2.307079	1.749554	-0.879218
C	1.481729	3.140672	-2.642475
C	2.452802	2.281490	-2.154275
C	3.068102	-0.078154	0.449562
C	4.004844	-0.287223	1.452237
C	1.966312	-0.916114	0.322091
C	3.837231	-1.345677	2.334648
C	1.803884	-1.959268	1.221975
C	2.733918	-2.181226	2.229064
H	-1.797306	-2.044628	1.525549
H	-2.221297	0.201346	2.129281
H	-5.105076	-0.643442	2.216330
H	-3.697305	-1.478970	2.872810
H	-4.810733	-2.332731	1.805958
H	-5.101552	-0.003568	-0.351723
H	-4.932872	-1.734474	-0.612551
H	-3.807660	-0.626384	-1.371230
H	-1.425239	-1.057058	-1.371698
H	-0.371954	-2.396653	-2.879137
H	-0.823133	-4.101015	-2.764229
H	0.704633	-3.560712	-2.103160
H	-1.434020	-4.013206	0.985729
H	-0.028508	-4.640583	0.123543
H	-1.638900	-5.013104	-0.445539
H	-0.708874	3.968800	1.013446
H	-1.757660	3.711694	-0.377079
H	1.117483	1.679144	0.908264
H	-0.409871	4.091218	-2.284160
H	1.589802	3.556129	-3.635687
H	3.316968	2.023984	-2.753276
H	4.860395	0.371016	1.536507
H	1.237849	-0.766570	-0.465691
H	4.571224	-1.509047	3.112822
H	0.941281	-2.605297	1.126397
H	2.599088	-2.999741	2.923232

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	C14	1.429242
O1	C10	1.337788
O2	C10	1.210190
O3	C21	1.373036
O3	C18	1.369542
C4	C6	1.515180
C4	C8	1.508384
C4	C5	1.496657
C4	C7	1.510252
C5	H27	1.084802
C5	C9	1.477848
C5	C6	1.531346
C6	H28	1.083484
C6	C10	1.472544
C7	H30	1.090353
C7	H31	1.091603
C7	H29	1.091649
C8	H34	1.085722
C8	H32	1.091495
C8	H33	1.091504
C9	H35	1.083468
C9	C11	1.337708
C11	C13	1.497871
C11	C12	1.498783
C12	H38	1.093287
C12	H36	1.089488
C12	H37	1.092925
C13	H39	1.088052
C13	H41	1.093218
C13	H40	1.092605
C14	H42	1.089582
C14	H43	1.091511
C14	C15	1.503326
C15	C16	1.390859
C15	C17	1.389017
C16	H44	1.083077
C16	C18	1.387569
C17	H45	1.082811
C17	C19	1.387979
C18	C20	1.389231
C19	H46	1.082014
C19	C20	1.385466
C20	H47	1.082541
C21	C22	1.388003
C21	C23	1.390096
C22	H48	1.082750
C22	C24	1.388189
C23	H49	1.083338
C23	C25	1.387207
C24	C26	1.388016
C24	H50	1.082123
C25	H51	1.081930
C25	C26	1.388689
C26	H52	1.081672

Solvation input


CPCM Dielectric	-0.02937008Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85348255	Eh
Nuclear Repulsion	2358.98251455	Eh
Electronic Energy	-3476.83599710	Eh
One Electron Energy	-6207.98090619	Eh
Two Electron Energy	2731.14490909	Eh
Potential Energy	-2230.65561893	Eh
Kinetic Energy	1112.80213637	Eh
Virial Ratio	2.00453930
Dispersion correction	-0.028334589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.81642	17.38811	-0.42831
y	-20.66694	20.11955	-0.54739
z	0.85288	0.34703	1.19991
μ [Debye]			3.52466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85348255	Eh
Final Single Point Energy	-1117.88181714
CPCM Dielectric	-0.02937008	Eh
Nuclear Repulsion	2358.98251455	Eh
Dispersion correction	-0.028334589	Eh

Report data

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