Phenothrin_RR_CONF881_octanol

Title:	Phenothrin_RR_CONF881_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417289
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_CONF881_octanol
O	-0.132425	-1.733496	-0.506905
O	-0.045197	-2.056972	1.697347
O	3.403671	1.868703	0.417988
C	-2.283463	0.381344	0.128495
C	-2.917794	-0.882465	-0.340569
C	-1.922085	-0.931549	0.810209
C	-3.086400	1.329449	0.988456
C	-1.311709	1.103113	-0.773641
C	-4.352250	-1.185799	-0.100278
C	-0.619794	-1.617382	0.728451
C	-4.882843	-2.410155	-0.048123
C	-6.352849	-2.610611	0.160167
C	-4.078415	-3.664946	-0.192755
C	1.121613	-2.387256	-0.668258
C	2.300168	-1.583786	-0.185884
C	2.254386	-0.195165	-0.117721
C	3.473557	-2.253124	0.140763
C	3.381717	0.512660	0.279933
C	4.595299	-1.533587	0.527396
C	4.560162	-0.151457	0.599438
C	2.428698	2.649347	-0.147998
C	1.666194	3.447087	0.691129
C	2.256837	2.696361	-1.525643
C	0.730780	4.315346	0.143283
C	1.310361	3.558419	-2.059673
C	0.547746	4.372028	-1.230879
H	-2.521926	-1.263036	-1.278238
H	-2.358393	-1.048735	1.795972
H	-3.690956	1.996098	0.369424
H	-2.420484	1.953168	1.588026
H	-3.757481	0.813468	1.675273
H	-0.538344	1.608857	-0.192519
H	-1.846527	1.870195	-1.337804
H	-0.828098	0.452644	-1.498844
H	-5.018505	-0.334816	0.010193
H	-6.890466	-1.665207	0.234927
H	-6.546320	-3.181314	1.072437
H	-6.793051	-3.184077	-0.660156
H	-3.004939	-3.485467	-0.239949
H	-4.365819	-4.205351	-1.099293
H	-4.268916	-4.344826	0.641758
H	1.204309	-2.552602	-1.743463
H	1.108163	-3.368691	-0.189018
H	1.343212	0.332034	-0.365837
H	3.511855	-3.334823	0.098416
H	5.508478	-2.055650	0.782680
H	5.432016	0.410900	0.909291
H	1.812497	3.397416	1.762987
H	2.860283	2.075082	-2.176171
H	0.140909	4.944524	0.797398
H	1.176732	3.600359	-3.132997
H	-0.182975	5.047654	-1.655931

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	1.423393
O1	C10	1.333085
O2	C10	1.209198
O3	C18	1.363229
O3	C21	1.371247
C4	C6	1.522832
C4	C7	1.511008
C4	C8	1.509671
C4	C5	1.489836
C5	C6	1.522542
C5	H27	1.086632
C5	C9	1.485737
C6	H28	1.084355
C6	C10	1.474114
C7	H30	1.091766
C7	H29	1.092296
C7	H31	1.090093
C8	H34	1.087616
C8	H33	1.092119
C8	H32	1.091592
C9	C11	1.335401
C9	H35	1.086403
C11	C12	1.498161
C11	C13	1.497506
C12	H36	1.090142
C12	H37	1.093330
C12	H38	1.093422
C13	H39	1.089399
C13	H40	1.093823
C13	H41	1.093133
C14	H42	1.090983
C14	H43	1.092276
C14	C15	1.505736
C15	C16	1.391047
C15	C17	1.389803
C16	H44	1.081544
C16	C18	1.389252
C17	H45	1.083205
C17	C19	1.387632
C18	C20	1.389916
C19	C20	1.384452
C19	H46	1.082412
C20	H47	1.082767
C21	C23	1.389119
C21	C22	1.386339
C22	C24	1.388887
C22	H48	1.082936
C23	H49	1.083200
C23	C25	1.387137
C24	H50	1.082441
C24	C26	1.387456
C25	H51	1.082423
C25	C26	1.389403
C26	H52	1.082170

Solvation input


CPCM Dielectric	-0.02709427Eh
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	-1117.86654362	Eh
Nuclear Repulsion	2306.63444508	Eh
Electronic Energy	-3424.50098870	Eh
One Electron Energy	-6102.69236674	Eh
Two Electron Energy	2678.19137804	Eh
Potential Energy	-2230.65926295	Eh
Kinetic Energy	1112.79271933	Eh
Virial Ratio	2.00455954
Dispersion correction	-0.027725989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.41086	28.37140	-1.03946
y	-5.15443	5.35316	0.19873
z	-3.25858	1.78255	-1.47602
μ [Debye]			4.61644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86654362	Eh
Final Single Point Energy	-1117.89426961
CPCM Dielectric	-0.02709427	Eh
Nuclear Repulsion	2306.63444508	Eh
Dispersion correction	-0.027725989	Eh

Report data

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