Phenothrin_RR_CONF185_octanol

Title:	Phenothrin_RR_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417451
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_CONF185_octanol
O	-0.131675	-1.228673	1.516912
O	-0.248839	-2.346380	-0.414544
O	3.699352	1.840782	-0.115763
C	-2.403229	-0.158110	-1.111604
C	-3.084182	-1.404647	-0.666182
C	-1.983879	-0.812062	0.197890
C	-3.116348	1.164125	-0.959496
C	-1.501535	-0.208027	-2.319824
C	-4.483309	-1.422180	-0.166627
C	-0.717497	-1.544401	0.358850
C	-4.944796	-2.252653	0.771878
C	-6.375137	-2.217096	1.215421
C	-4.089279	-3.269238	1.463832
C	1.110601	-1.861635	1.823231
C	2.245727	-1.341947	0.986351
C	2.407809	0.028432	0.812196
C	3.158811	-2.222805	0.419500
C	3.470527	0.504518	0.057209
C	4.234286	-1.733375	-0.307755
C	4.391283	-0.370785	-0.503506
C	2.659605	2.703644	-0.324972
C	1.561360	2.374460	-1.111591
C	2.772536	3.968936	0.235672
C	0.570518	3.322602	-1.321906
C	1.779117	4.909964	0.007025
C	0.670719	4.590824	-0.765288
H	-2.773379	-2.298549	-1.202207
H	-2.312525	-0.289175	1.088861
H	-2.394945	1.982147	-0.910574
H	-3.727197	1.212680	-0.058787
H	-3.767761	1.352387	-1.814879
H	-0.695740	0.524455	-2.238713
H	-2.075695	0.038593	-3.214165
H	-1.052554	-1.184189	-2.481887
H	-5.175130	-0.717571	-0.620084
H	-6.865640	-3.178019	1.039390
H	-6.948412	-1.446924	0.699412
H	-6.446217	-2.027846	2.289837
H	-3.077857	-3.327182	1.065525
H	-4.534797	-4.264251	1.386425
H	-4.015344	-3.048659	2.532378
H	1.025419	-2.946099	1.731557
H	1.278980	-1.632397	2.875492
H	1.709407	0.721119	1.267022
H	3.030374	-3.290633	0.545853
H	4.947357	-2.419853	-0.745574
H	5.220049	0.014713	-1.083932
H	1.474119	1.393646	-1.562592
H	3.635682	4.213682	0.842384
H	-0.283260	3.065139	-1.935994
H	1.872280	5.895766	0.444591
H	-0.105805	5.324626	-0.936334

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	1.427488
O1	C10	1.335657
O2	C10	1.208697
O3	C18	1.366705
O3	C21	1.367250
C4	C7	1.509961
C4	C8	1.508423
C4	C6	1.522591
C4	C5	1.488607
C5	H27	1.087650
C5	C9	1.485739
C5	C6	1.519356
C6	H28	1.084089
C6	C10	1.471717
C7	H29	1.091776
C7	H30	1.089390
C7	H31	1.091541
C8	H34	1.086619
C8	H32	1.091977
C8	H33	1.091021
C9	C11	1.335458
C9	H35	1.086606
C11	C13	1.498050
C11	C12	1.497955
C12	H36	1.093139
C12	H38	1.093269
C12	H37	1.089988
C13	H41	1.093578
C13	H39	1.088568
C13	H40	1.092945
C14	C15	1.502982
C14	H43	1.090025
C14	H42	1.091660
C15	C16	1.390877
C15	C17	1.389587
C16	C18	1.387816
C16	H44	1.083719
C17	C19	1.387475
C17	H45	1.082921
C18	C20	1.388650
C19	C20	1.385503
C19	H46	1.082316
C20	H47	1.082754
C21	C22	1.390422
C21	C23	1.388538
C22	H48	1.083055
C22	C24	1.387434
C23	H49	1.083061
C23	C25	1.387334
C24	C26	1.388615
C24	H50	1.082741
C25	H51	1.082566
C25	C26	1.388115
C26	H52	1.081994

Solvation input


CPCM Dielectric	-0.02511960Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86865167	Eh
Nuclear Repulsion	2284.53219398	Eh
Electronic Energy	-3402.40084565	Eh
One Electron Energy	-6058.56867765	Eh
Two Electron Energy	2656.16783200	Eh
Potential Energy	-2230.68215776	Eh
Kinetic Energy	1112.81350609	Eh
Virial Ratio	2.00454267
Dispersion correction	-0.026303222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.08117	29.13399	-0.94718
y	-5.88867	6.21202	0.32335
z	-0.93820	1.66168	0.72348
μ [Debye]			3.13902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86865167	Eh
Final Single Point Energy	-1117.89495489
CPCM Dielectric	-0.0251196	Eh
Nuclear Repulsion	2284.53219398	Eh
Dispersion correction	-0.026303222	Eh

Report data

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