Phenothrin_RS_CONF75_octanol

Title:	Phenothrin_RS_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410054
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_CONF75_octanol
O	-1.602216	1.836221	1.331833
O	-2.596825	1.567783	-0.646705
O	2.599265	0.154405	-0.953194
C	-3.761871	-1.082499	0.448461
C	-2.313890	-1.448381	0.310059
C	-2.727756	-0.153739	1.031076
C	-4.551332	-1.857123	1.478969
C	-4.590279	-0.717211	-0.759089
C	-1.582886	-1.417185	-0.969075
C	-2.341040	1.145367	0.454430
C	-0.638557	-2.296164	-1.322506
C	0.052395	-2.184988	-2.647032
C	-0.213727	-3.449445	-0.451198
C	-0.977486	3.025554	0.864797
C	0.150165	2.747437	-0.093973
C	0.848147	1.545725	-0.049374
C	0.523763	3.726294	-1.008814
C	1.917208	1.338628	-0.911853
C	1.591976	3.505786	-1.864914
C	2.299374	2.313975	-1.820672
C	2.929779	-0.516307	0.189987
C	3.236274	0.125836	1.384467
C	3.012891	-1.899469	0.093289
C	3.604015	-0.633628	2.486527
C	3.391311	-2.643729	1.200472
C	3.681244	-2.017079	2.404713
H	-1.970298	-2.207061	1.004898
H	-2.611895	-0.195202	2.108253
H	-4.926838	-2.790564	1.054879
H	-5.411426	-1.280097	1.825679
H	-3.948358	-2.109826	2.352563
H	-5.077267	-1.616213	-1.142472
H	-4.025038	-0.281464	-1.576931
H	-5.377954	-0.011947	-0.487231
H	-1.826066	-0.628549	-1.671338
H	-0.305498	-1.335446	-3.229135
H	-0.092731	-3.089241	-3.244708
H	1.132488	-2.073139	-2.519019
H	-1.023970	-4.167605	-0.306654
H	0.107878	-3.127119	0.540755
H	0.617725	-3.995102	-0.897049
H	-0.592302	3.507060	1.764804
H	-1.706306	3.705826	0.418787
H	0.564886	0.769173	0.650476
H	-0.024902	4.659078	-1.057161
H	1.878234	4.268573	-2.577382
H	3.132254	2.136256	-2.489078
H	3.195672	1.204545	1.465657
H	2.785723	-2.387555	-0.846298
H	3.839765	-0.131162	3.415938
H	3.451921	-3.721387	1.118235
H	3.969982	-2.600000	3.269312

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	1.339021
O1	C14	1.422295
O2	C10	1.206797
O3	C18	1.367222
O3	C21	1.366000
C4	C8	1.509262
C4	C6	1.507126
C4	C5	1.499891
C4	C7	1.511700
C5	H27	1.084644
C5	C9	1.473609
C5	C6	1.538587
C6	C10	1.473006
C6	H28	1.084183
C7	H31	1.091148
C7	H30	1.092213
C7	H29	1.091865
C8	H33	1.085467
C8	H34	1.091667
C8	H32	1.091945
C9	C11	1.337638
C9	H35	1.083631
C11	C13	1.506557
C11	C12	1.498047
C12	H38	1.093389
C12	H36	1.090254
C12	H37	1.093596
C13	H39	1.092310
C13	H40	1.091464
C13	H41	1.089879
C14	H42	1.090975
C14	H43	1.092187
C14	C15	1.506050
C15	C16	1.390424
C15	C17	1.390924
C16	C18	1.389119
C16	H44	1.083079
C17	H45	1.083262
C17	C19	1.386582
C18	C20	1.386833
C19	C20	1.386644
C19	H46	1.082312
C20	H47	1.082608
C21	C23	1.389027
C21	C22	1.390349
C22	H48	1.082522
C22	C24	1.388004
C23	H49	1.082893
C23	C25	1.386715
C24	H50	1.082522
C24	C26	1.388018
C25	H51	1.082489
C25	C26	1.388145
C26	H52	1.081988

Solvation input


CPCM Dielectric	-0.02588346Eh
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	-1117.86515008	Eh
Nuclear Repulsion	2365.82332482	Eh
Electronic Energy	-3483.68847490	Eh
One Electron Energy	-6221.71679683	Eh
Two Electron Energy	2738.02832193	Eh
Potential Energy	-2230.66649602	Eh
Kinetic Energy	1112.80134594	Eh
Virial Ratio	2.00455050
Dispersion correction	-0.028488293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.56602	13.80124	0.23522
y	-16.72309	16.35074	-0.37235
z	-0.99569	2.26174	1.26604
μ [Debye]			3.40718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86515008	Eh
Final Single Point Energy	-1117.89363837
CPCM Dielectric	-0.02588346	Eh
Nuclear Repulsion	2365.82332482	Eh
Dispersion correction	-0.028488293	Eh

Report data

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