Phenothrin_RR_CONF65_octanol

Title:	Phenothrin_RR_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417322
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_CONF65_octanol
O	0.074873	-1.788052	1.023193
O	-0.454842	-2.191972	-1.114349
O	3.427980	1.628144	-0.717644
C	-2.243758	0.369586	-0.593715
C	-3.079108	-0.861389	-0.687029
C	-1.892095	-0.850461	0.251668
C	-2.769982	1.556131	0.175968
C	-1.368976	0.764926	-1.757225
C	-4.458128	-0.925596	-0.134136
C	-0.712679	-1.678454	-0.051642
C	-4.987315	-1.981999	0.488494
C	-6.393075	-1.960849	1.006269
C	-4.240643	-3.257822	0.730475
C	1.285530	-2.526055	0.921314
C	2.475309	-1.651173	0.627941
C	2.347072	-0.375591	0.093468
C	3.743631	-2.162529	0.891190
C	3.484871	0.382979	-0.160550
C	4.869274	-1.404306	0.614169
C	4.750287	-0.124201	0.094086
C	2.359497	2.454453	-0.499526
C	1.881023	3.168895	-1.588960
C	1.808631	2.636696	0.763928
C	0.843837	4.074116	-1.411478
C	0.762909	3.534074	0.923400
C	0.275084	4.255464	-0.158934
H	-2.914476	-1.448062	-1.588128
H	-2.110486	-0.747138	1.308763
H	-3.361356	1.267259	1.044992
H	-3.399463	2.179178	-0.463289
H	-1.945480	2.178827	0.528683
H	-1.910676	1.455351	-2.407226
H	-1.057399	-0.078369	-2.370199
H	-0.470816	1.282990	-1.412667
H	-5.079721	-0.044989	-0.273949
H	-6.417072	-2.156203	2.081832
H	-6.997305	-2.742878	0.538568
H	-6.884949	-1.004399	0.827941
H	-4.105166	-3.430618	1.802004
H	-3.258800	-3.280806	0.261295
H	-4.808577	-4.112003	0.352650
H	1.200874	-3.315198	0.171360
H	1.417066	-3.012939	1.887889
H	1.373089	0.043043	-0.124008
H	3.850133	-3.153831	1.315516
H	5.853267	-1.805828	0.819262
H	5.627754	0.475379	-0.112418
H	2.322391	3.021018	-2.566760
H	2.187663	2.091409	1.619309
H	0.475634	4.632682	-2.262457
H	0.332462	3.673381	1.906839
H	-0.538787	4.955758	-0.024332

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	1.421520
O1	C10	1.336982
O2	C10	1.208109
O3	C18	1.365293
O3	C21	1.368217
C4	C6	1.525403
C4	C8	1.508407
C4	C7	1.509044
C4	C5	1.490576
C5	C6	1.513364
C5	H27	1.087781
C5	C9	1.487114
C6	H28	1.084352
C6	C10	1.472614
C7	H29	1.090125
C7	H31	1.091770
C7	H30	1.092284
C8	H34	1.092612
C8	H33	1.088101
C8	H32	1.092075
C9	C11	1.335550
C9	H35	1.086920
C11	C12	1.498232
C11	C13	1.497931
C12	H36	1.093423
C12	H38	1.090201
C12	H37	1.093347
C13	H39	1.093795
C13	H40	1.088427
C13	H41	1.093127
C14	H43	1.090241
C14	C15	1.505676
C14	H42	1.091945
C15	C16	1.388962
C15	C17	1.392633
C16	C18	1.390877
C16	H44	1.082217
C17	H45	1.083547
C17	C19	1.385177
C18	C20	1.386848
C19	H46	1.082370
C19	C20	1.386836
C20	H47	1.082630
C21	C22	1.387887
C21	C23	1.390317
C22	H48	1.082943
C22	C24	1.388049
C23	H49	1.082903
C23	C25	1.387175
C24	C26	1.387528
C24	H50	1.082467
C25	C26	1.389181
C25	H51	1.082517
C26	H52	1.082088

Solvation input


CPCM Dielectric	-0.02407307Eh
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	-1117.86839951	Eh
Nuclear Repulsion	2308.93328468	Eh
Electronic Energy	-3426.80168419	Eh
One Electron Energy	-6107.29276055	Eh
Two Electron Energy	2680.49107636	Eh
Potential Energy	-2230.65749620	Eh
Kinetic Energy	1112.78909669	Eh
Virial Ratio	2.00456448
Dispersion correction	-0.027780029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.87595	28.17862	-0.69733
y	-2.95997	3.14274	0.18277
z	2.92220	-1.68031	1.24189
μ [Debye]			3.64990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86839951	Eh
Final Single Point Energy	-1117.89617954
CPCM Dielectric	-0.02407307	Eh
Nuclear Repulsion	2308.93328468	Eh
Dispersion correction	-0.027780029	Eh

Report data

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