Phenothrin_RR_CONF261_water

Title:	Phenothrin_RR_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410406
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_CONF261_water
O	0.039562	-2.346562	1.313487
O	-0.429382	-2.565580	-0.860718
O	1.773809	2.205803	0.189849
C	-2.703794	-0.563312	0.198027
C	-3.276432	-1.855422	-0.314508
C	-2.139824	-1.891592	0.678162
C	-3.465952	0.241430	1.221626
C	-1.916466	0.297173	-0.760104
C	-4.607324	-2.342797	0.101725
C	-0.787990	-2.310150	0.265919
C	-5.590495	-2.768340	-0.698622
C	-6.894907	-3.234732	-0.124140
C	-5.518528	-2.823676	-2.194153
C	1.427162	-2.561271	1.050083
C	2.045443	-1.409947	0.306077
C	1.682154	-0.101491	0.607167
C	3.003924	-1.646349	-0.671029
C	2.252607	0.951863	-0.089768
C	3.586912	-0.581285	-1.343920
C	3.211549	0.724540	-1.069788
C	2.628276	3.278304	0.234514
C	2.160647	4.477061	-0.285046
C	3.881359	3.202249	0.830357
C	2.953923	5.612550	-0.201558
C	4.667716	4.343802	0.896595
C	4.210988	5.551096	0.384321
H	-2.987614	-2.085402	-1.334649
H	-2.392800	-2.142329	1.703011
H	-3.968913	-0.380201	1.960979
H	-4.222341	0.860588	0.735246
H	-2.789706	0.908679	1.759035
H	-1.422938	-0.272857	-1.545204
H	-1.155500	0.878090	-0.234232
H	-2.587622	1.006580	-1.247998
H	-4.795513	-2.349182	1.171665
H	-7.727594	-2.640868	-0.510089
H	-6.912224	-3.172431	0.963711
H	-7.099488	-4.270735	-0.406570
H	-4.558757	-2.511505	-2.601815
H	-6.288519	-2.185023	-2.635365
H	-5.720014	-3.836996	-2.551498
H	1.582155	-3.498703	0.512595
H	1.878470	-2.668601	2.036471
H	0.943985	0.111439	1.371126
H	3.287725	-2.662504	-0.914878
H	4.327453	-0.769433	-2.109948
H	3.651511	1.545211	-1.621643
H	1.180988	4.520222	-0.743859
H	4.243217	2.270342	1.246165
H	2.585934	6.547168	-0.603961
H	5.642930	4.286547	1.362063
H	4.828647	6.437018	0.444864

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	1.428606
O1	C10	1.335502
O2	C10	1.209609
O3	C21	1.371994
O3	C18	1.371058
C4	C7	1.508724
C4	C6	1.520829
C4	C8	1.509415
C4	C5	1.503381
C5	H27	1.084894
C5	C6	1.509497
C5	C9	1.477179
C6	H28	1.084980
C6	C10	1.473971
C7	H31	1.091484
C7	H30	1.091809
C7	H29	1.089054
C8	H33	1.092280
C8	H32	1.088525
C8	H34	1.091673
C9	H35	1.086383
C9	C11	1.337261
C11	C13	1.498284
C11	C12	1.499681
C12	H36	1.093160
C12	H37	1.089771
C12	H38	1.093125
C13	H39	1.088485
C13	H41	1.093211
C13	H40	1.093358
C14	C15	1.503783
C14	H42	1.091648
C14	H43	1.090027
C15	C16	1.390932
C15	C17	1.388995
C16	H44	1.083451
C16	C18	1.385889
C17	H45	1.082856
C17	C19	1.388171
C18	C20	1.389851
C19	H46	1.081942
C19	C20	1.386082
C20	H47	1.082410
C21	C22	1.387674
C21	C23	1.389615
C22	H48	1.082638
C22	C24	1.387657
C23	C25	1.387764
C23	H49	1.082723
C24	C26	1.388252
C24	H50	1.082060
C25	C26	1.388735
C25	H51	1.082119
C26	H52	1.081677

Solvation input


CPCM Dielectric	-0.03179777Eh
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	-1117.85661503	Eh
Nuclear Repulsion	2211.04987883	Eh
Electronic Energy	-3328.90649387	Eh
One Electron Energy	-5912.16983739	Eh
Two Electron Energy	2583.26334353	Eh
Potential Energy	-2230.64812698	Eh
Kinetic Energy	1112.79151195	Eh
Virial Ratio	2.00455171
Dispersion correction	-0.024449779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.65294	28.89549	0.24254
y	-6.13712	6.54979	0.41267
z	-3.18171	3.88417	0.70247
μ [Debye]			2.16065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85661503	Eh
Final Single Point Energy	-1117.88106481
CPCM Dielectric	-0.03179777	Eh
Nuclear Repulsion	2211.04987883	Eh
Dispersion correction	-0.024449779	Eh

Report data

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