Phenothrin_RS_CONF1_water

Title:	Phenothrin_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405890
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_CONF1_water
O	-2.009611	1.381783	-1.773611
O	-1.014200	-0.578657	-1.378698
O	3.323854	0.906498	0.172227
C	-3.687366	-1.552176	-0.197950
C	-3.098826	-0.728668	0.893615
C	-3.213569	-0.153495	-0.531180
C	-5.190652	-1.710996	-0.192820
C	-2.983169	-2.781217	-0.719510
C	-1.787611	-1.009824	1.525006
C	-1.975187	0.147320	-1.259829
C	-1.135423	-0.117256	2.277092
C	0.139238	-0.455126	2.984631
C	-1.657400	1.275366	2.490127
C	-0.793542	1.903229	-2.334491
C	0.194361	2.203328	-1.243416
C	1.337371	1.428743	-1.098187
C	-0.069964	3.222869	-0.332888
C	2.181346	1.641293	-0.016768
C	0.797690	3.448376	0.724281
C	1.918338	2.648576	0.900038
C	3.337099	-0.445612	-0.060468
C	4.553495	-0.992222	-0.448346
C	2.225936	-1.258985	0.130354
C	4.657198	-2.361969	-0.643094
C	2.342925	-2.625900	-0.079228
C	3.553423	-3.185212	-0.465431
H	-3.820971	-0.264875	1.560515
H	-3.992580	0.589240	-0.656120
H	-5.484829	-2.535707	0.458896
H	-5.563110	-1.929759	-1.195244
H	-5.695148	-0.811302	0.161316
H	-1.902141	-2.757215	-0.624085
H	-3.220368	-2.938757	-1.772927
H	-3.339739	-3.655483	-0.171800
H	-1.366619	-2.003379	1.406509
H	0.029361	-0.319688	4.064129
H	0.948161	0.211584	2.674079
H	0.455330	-1.482216	2.803500
H	-2.460374	1.286864	3.232661
H	-2.061181	1.710694	1.574653
H	-0.876331	1.940971	2.858114
H	-1.099946	2.812424	-2.848952
H	-0.381422	1.217729	-3.076200
H	1.549914	0.648341	-1.817989
H	-0.953918	3.837774	-0.448817
H	0.594279	4.242095	1.430787
H	2.585995	2.808148	1.737065
H	5.413219	-0.349548	-0.589943
H	1.274520	-0.845602	0.437070
H	5.607807	-2.783496	-0.942494
H	1.474528	-3.255269	0.066881
H	3.636025	-4.251915	-0.624769

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	1.337556
O1	C14	1.437121
O2	C10	1.210235
O3	C18	1.371484
O3	C21	1.372051
C4	C7	1.511661
C4	C8	1.509457
C4	C5	1.488643
C4	C6	1.513881
C5	H27	1.086901
C5	C9	1.482224
C5	C6	1.540789
C6	C10	1.467995
C6	H28	1.083570
C7	H29	1.091523
C7	H31	1.090586
C7	H30	1.091529
C8	H32	1.085497
C8	H33	1.091224
C8	H34	1.091545
C9	H35	1.085554
C9	C11	1.337034
C11	C13	1.502411
C11	C12	1.496505
C12	H38	1.089787
C12	H37	1.093298
C12	H36	1.093495
C13	H41	1.090190
C13	H40	1.091166
C13	H39	1.093735
C14	H43	1.090819
C14	H42	1.088664
C14	C15	1.502151
C15	C17	1.392262
C15	C16	1.388361
C16	H44	1.082736
C16	C18	1.388142
C17	C19	1.386104
C17	H45	1.083015
C18	C20	1.387201
C19	H46	1.081904
C19	C20	1.387956
C20	H47	1.082517
C21	C23	1.390206
C21	C22	1.388831
C22	H48	1.082684
C22	C24	1.387403
C23	H49	1.081736
C23	C25	1.387828
C24	H50	1.082120
C24	C26	1.388385
C25	C26	1.388268
C25	H51	1.082389
C26	H52	1.081696

Solvation input


CPCM Dielectric	-0.02913251Eh
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	-1117.85118079	Eh
Nuclear Repulsion	2397.64709506	Eh
Electronic Energy	-3515.49827584	Eh
One Electron Energy	-6285.92329082	Eh
Two Electron Energy	2770.42501498	Eh
Potential Energy	-2230.65614198	Eh
Kinetic Energy	1112.80496119	Eh
Virial Ratio	2.00453468
Dispersion correction	-0.031197118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.89434	16.66221	-1.23213
y	-8.36499	8.91432	0.54933
z	9.76870	-9.43779	0.33091
μ [Debye]			3.53063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85118079	Eh
Final Single Point Energy	-1117.8823779
CPCM Dielectric	-0.02913251	Eh
Nuclear Repulsion	2397.64709506	Eh
Dispersion correction	-0.031197118	Eh

Report data

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