Phenothrin_RR_CONF117_water

Title:	Phenothrin_RR_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417270
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_RR_CONF117_water
O	0.473193	-2.850770	0.187906
O	-0.180990	-1.308614	1.673339
O	2.717386	2.212373	0.039473
C	-3.076985	-1.927255	0.698907
C	-2.515148	-0.847668	-0.155997
C	-1.724795	-2.140680	0.044982
C	-4.182434	-2.794126	0.143560
C	-3.199207	-1.702438	2.186125
C	-3.057732	-0.500936	-1.493304
C	-0.436005	-2.042889	0.744188
C	-2.343881	0.025101	-2.492992
C	-2.984841	0.402773	-3.792991
C	-0.872069	0.293059	-2.407722
C	1.862514	-2.605706	0.470789
C	2.305895	-1.413107	-0.326429
C	2.387978	-0.161567	0.269134
C	2.530950	-1.540174	-1.695411
C	2.642346	0.957886	-0.512089
C	2.825405	-0.421003	-2.457542
C	2.863890	0.838837	-1.874608
C	1.765115	2.607860	0.945876
C	0.440965	2.190564	0.871111
C	2.171629	3.497772	1.930549
C	-0.471969	2.664100	1.802478
C	1.244140	3.971460	2.847403
C	-0.078646	3.553827	2.793069
H	-2.098723	-0.009966	0.399852
H	-1.724819	-2.822420	-0.797290
H	-5.153387	-2.314134	0.279929
H	-4.212572	-3.751813	0.666054
H	-4.059477	-3.003131	-0.919153
H	-3.050456	-2.631975	2.738599
H	-4.204841	-1.344144	2.414231
H	-2.498560	-0.964696	2.568822
H	-4.122000	-0.657592	-1.646097
H	-2.533094	-0.142892	-4.625090
H	-2.838873	1.464803	-4.006142
H	-4.055898	0.202117	-3.797792
H	-0.674588	1.368124	-2.411287
H	-0.356088	-0.115469	-3.279338
H	-0.407296	-0.126528	-1.517145
H	2.375309	-3.510779	0.150747
H	2.034591	-2.475557	1.539283
H	2.236467	-0.059436	1.336164
H	2.475283	-2.515050	-2.163797
H	3.007396	-0.521936	-3.519226
H	3.068571	1.718960	-2.470625
H	0.112659	1.508033	0.097724
H	3.205010	3.817330	1.976535
H	-1.501356	2.334361	1.743384
H	1.563859	4.665093	3.613961
H	-0.796820	3.919449	3.514619

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	1.438851
O1	C10	1.337446
O2	C10	1.211410
O3	C21	1.372879
O3	C18	1.372439
C4	C8	1.509072
C4	C5	1.487289
C4	C7	1.510594
C4	C6	1.517098
C5	C6	1.528702
C5	H27	1.088174
C5	C9	1.484254
C6	H28	1.083601
C6	C10	1.469501
C7	H30	1.091363
C7	H29	1.091668
C7	H31	1.090028
C8	H32	1.091510
C8	H33	1.091653
C8	H34	1.087026
C9	H35	1.086533
C9	C11	1.336291
C11	C13	1.498434
C11	C12	1.497820
C12	H36	1.092801
C12	H37	1.092999
C12	H38	1.089701
C13	H41	1.088666
C13	H39	1.093058
C13	H40	1.092175
C14	H42	1.088367
C14	H43	1.090059
C14	C15	1.501478
C15	C17	1.393165
C15	C16	1.388447
C16	H44	1.082561
C16	C18	1.388592
C17	C19	1.385674
C17	H45	1.082990
C18	C20	1.385537
C19	H46	1.081888
C19	C20	1.388701
C20	H47	1.082473
C21	C23	1.388084
C21	C22	1.390359
C22	H48	1.082479
C22	C24	1.387490
C23	H49	1.082640
C23	C25	1.387529
C24	H50	1.082524
C24	C26	1.388376
C25	H51	1.082108
C25	C26	1.388212
C26	H52	1.081706

Solvation input


CPCM Dielectric	-0.02893739Eh
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	-1117.85339648	Eh
Nuclear Repulsion	2371.69578802	Eh
Electronic Energy	-3489.54918449	Eh
One Electron Energy	-6233.34613218	Eh
Two Electron Energy	2743.79694769	Eh
Potential Energy	-2230.66049358	Eh
Kinetic Energy	1112.80709710	Eh
Virial Ratio	2.00453475
Dispersion correction	-0.029889555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.73063	22.18115	-0.54947
y	-5.47093	4.80489	-0.66604
z	-7.91004	6.85140	-1.05864
μ [Debye]			3.47236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85339648	Eh
Final Single Point Energy	-1117.88328603
CPCM Dielectric	-0.02893739	Eh
Nuclear Repulsion	2371.69578802	Eh
Dispersion correction	-0.029889555	Eh

Report data

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