Phenothrin_RS_CONF120_water

Title:	Phenothrin_RS_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405876
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_CONF120_water
O	-1.293552	-1.346528	1.357027
O	-2.694421	0.348985	1.757357
O	3.122351	0.668406	-0.830952
C	-4.574662	-0.927516	-0.361333
C	-3.556590	-0.185707	-1.154721
C	-3.111101	-1.167161	-0.054848
C	-5.257816	-2.092039	-1.041595
C	-5.485746	-0.204998	0.599828
C	-3.336141	1.274023	-1.024998
C	-2.394688	-0.627454	1.108203
C	-2.189691	1.875557	-1.354913
C	-2.017810	3.358030	-1.248750
C	-1.000616	1.101085	-1.849709
C	-0.351390	-0.827282	2.307260
C	0.475338	0.264796	1.688200
C	1.435177	-0.069709	0.736958
C	0.269608	1.599713	2.019203
C	2.192066	0.929293	0.141754
C	1.022161	2.591152	1.405379
C	1.989599	2.262823	0.469017
C	3.939608	-0.429833	-0.744157
C	4.308097	-1.026688	-1.942346
C	4.437460	-0.901558	0.464589
C	5.181353	-2.104445	-1.928824
C	5.299675	-1.988920	0.462528
C	5.675647	-2.595750	-0.728376
H	-3.353393	-0.585302	-2.145418
H	-2.708810	-2.104124	-0.420950
H	-6.134636	-1.750614	-1.594767
H	-5.593090	-2.828913	-0.309506
H	-4.595518	-2.596490	-1.746074
H	-5.045807	0.675020	1.059356
H	-5.804626	-0.874411	1.400637
H	-6.383680	0.117294	0.068929
H	-4.162109	1.880379	-0.666364
H	-1.212666	3.604082	-0.550541
H	-2.925434	3.856771	-0.909320
H	-1.731905	3.790256	-2.211139
H	-1.178755	0.691712	-2.847467
H	-0.761112	0.254939	-1.203591
H	-0.112502	1.729369	-1.914548
H	0.270641	-1.680772	2.571767
H	-0.853865	-0.483311	3.211784
H	1.587240	-1.109031	0.469588
H	-0.472473	1.866072	2.760139
H	0.862942	3.629511	1.664329
H	2.583878	3.033036	-0.005815
H	3.916915	-0.646458	-2.877401
H	4.166088	-0.432010	1.401239
H	5.467113	-2.566183	-2.864767
H	5.684021	-2.357338	1.404524
H	6.349829	-3.441586	-0.720451

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	1.338462
O1	C14	1.435350
O2	C10	1.210237
O3	C21	1.371704
O3	C18	1.371003
C4	C5	1.488696
C4	C7	1.511810
C4	C6	1.514389
C4	C8	1.508621
C5	C9	1.481971
C5	H27	1.087403
C5	C6	1.539946
C6	C10	1.468747
C6	H28	1.083406
C7	H30	1.091488
C7	H29	1.091505
C7	H31	1.090596
C8	H33	1.091372
C8	H32	1.085884
C8	H34	1.091793
C9	C11	1.336052
C9	H35	1.085592
C11	C12	1.496175
C11	C13	1.502840
C12	H37	1.089833
C12	H38	1.093048
C12	H36	1.093752
C13	H40	1.091235
C13	H39	1.093088
C13	H41	1.089813
C14	H42	1.088729
C14	C15	1.503113
C14	H43	1.090395
C15	C16	1.392137
C15	C17	1.390644
C16	C18	1.387499
C16	H44	1.083882
C17	H45	1.081951
C17	C19	1.387828
C18	C20	1.387947
C19	H46	1.081940
C19	C20	1.385825
C20	H47	1.082525
C21	C22	1.388408
C21	C23	1.389765
C22	H48	1.082555
C22	C24	1.387198
C23	H49	1.082327
C23	C25	1.387723
C24	H50	1.082058
C24	C26	1.388086
C25	H51	1.082040
C25	C26	1.388470
C26	H52	1.081676

Solvation input


CPCM Dielectric	-0.03022885Eh
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	-1117.85138972	Eh
Nuclear Repulsion	2308.71002786	Eh
Electronic Energy	-3426.56141758	Eh
One Electron Energy	-6107.66591569	Eh
Two Electron Energy	2681.10449811	Eh
Potential Energy	-2230.65219011	Eh
Kinetic Energy	1112.80080039	Eh
Virial Ratio	2.00453863
Dispersion correction	-0.028242844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.73397	21.23990	0.50593
y	1.72338	-2.66742	-0.94404
z	-6.86632	6.51517	-0.35115
μ [Debye]			2.86501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85138972	Eh
Final Single Point Energy	-1117.87963256
CPCM Dielectric	-0.03022885	Eh
Nuclear Repulsion	2308.71002786	Eh
Dispersion correction	-0.028242844	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License