Phenothrin_RR_CONF85_octanol

Title:	Phenothrin_RR_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417290
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_CONF85_octanol
O	-0.028755	-2.001119	-0.311844
O	0.263926	-1.667435	1.873473
O	3.455957	1.698839	-0.688857
C	-2.154150	0.227123	-0.111063
C	-2.816531	-1.118894	-0.118172
C	-1.707036	-0.836381	0.877851
C	-2.884294	1.405024	0.489771
C	-1.306907	0.621185	-1.295770
C	-4.190028	-1.319756	0.390804
C	-0.403583	-1.527347	0.875227
C	-5.220701	-1.846350	-0.278112
C	-6.565426	-1.982805	0.371381
C	-5.160133	-2.334267	-1.693065
C	1.223922	-2.676735	-0.390437
C	2.411270	-1.774123	-0.192195
C	2.356770	-0.429537	-0.532920
C	3.599280	-2.310100	0.295162
C	3.475241	0.373022	-0.352728
C	4.719650	-1.505431	0.436791
C	4.664298	-0.154251	0.127004
C	2.373522	2.461919	-0.342503
C	1.928829	3.394851	-1.268572
C	1.767468	2.356958	0.904535
C	0.874131	4.235127	-0.939410
C	0.707780	3.196634	1.215442
C	0.255125	4.136916	0.298730
H	-2.527479	-1.747145	-0.953727
H	-2.038259	-0.651348	1.894280
H	-3.427444	1.153646	1.399976
H	-3.603209	1.813012	-0.224301
H	-2.180174	2.201846	0.738111
H	-1.925413	1.162926	-2.014786
H	-0.874292	-0.226221	-1.821934
H	-0.497805	1.292051	-0.997031
H	-4.367728	-0.993320	1.411862
H	-7.329668	-1.437818	-0.189367
H	-6.569290	-1.607883	1.394838
H	-6.888176	-3.027309	0.395004
H	-4.180105	-2.227050	-2.155129
H	-5.876599	-1.790350	-2.314729
H	-5.443151	-3.388887	-1.752101
H	1.239755	-3.102323	-1.394599
H	1.255347	-3.508889	0.316787
H	1.448513	0.002454	-0.934051
H	3.647952	-3.357184	0.568570
H	5.641081	-1.927419	0.816853
H	5.529504	0.483087	0.259179
H	2.410436	3.466228	-2.235924
H	2.115398	1.634508	1.632511
H	0.531237	4.963950	-1.662604
H	0.238295	3.116984	2.187559
H	-0.570126	4.790138	0.550063

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	1.425424
O1	C10	1.331951
O2	C10	1.209003
O3	C18	1.367898
O3	C21	1.368911
C4	C7	1.510484
C4	C8	1.508853
C4	C6	1.519507
C4	C5	1.500187
C5	C9	1.478478
C5	H27	1.084621
C5	C6	1.517516
C6	H28	1.084930
C6	C10	1.475273
C7	H31	1.091963
C7	H29	1.089347
C7	H30	1.092333
C8	H34	1.092681
C8	H33	1.087245
C8	H32	1.092253
C9	H35	1.086599
C9	C11	1.336801
C11	C13	1.497940
C11	C12	1.499582
C12	H36	1.093396
C12	H37	1.089975
C12	H38	1.093487
C13	H39	1.088785
C13	H41	1.093530
C13	H40	1.093451
C14	H42	1.090742
C14	C15	1.504594
C14	H43	1.092535
C15	C17	1.391458
C15	C16	1.388155
C16	C18	1.388361
C16	H44	1.082799
C17	H45	1.083285
C17	C19	1.386643
C18	C20	1.386368
C19	H46	1.082384
C19	C20	1.387343
C20	H47	1.082706
C21	C22	1.387702
C21	C23	1.390475
C22	C24	1.388092
C22	H48	1.082963
C23	C25	1.387320
C23	H49	1.083023
C24	H50	1.082483
C24	C26	1.387734
C25	C26	1.389024
C25	H51	1.082484
C26	H52	1.082084

Solvation input


CPCM Dielectric	-0.02675481Eh
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	-1117.86797345	Eh
Nuclear Repulsion	2316.55648279	Eh
Electronic Energy	-3434.42445625	Eh
One Electron Energy	-6122.53443478	Eh
Two Electron Energy	2688.10997854	Eh
Potential Energy	-2230.66521272	Eh
Kinetic Energy	1112.79723926	Eh
Virial Ratio	2.00455675
Dispersion correction	-0.028047094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.06280	30.92165	-1.14115
y	-2.53079	2.36910	-0.16170
z	-4.34167	3.31414	-1.02753
μ [Debye]			3.92476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86797345	Eh
Final Single Point Energy	-1117.89602055
CPCM Dielectric	-0.02675481	Eh
Nuclear Repulsion	2316.55648279	Eh
Dispersion correction	-0.028047094	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License