Phenothrin_RR_CONF111_octanol

Title:	Phenothrin_RR_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410680
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_CONF111_octanol
O	0.343837	-2.072109	-1.397882
O	0.057043	-3.046697	0.590566
O	2.030261	2.118274	1.018422
C	-2.997475	-2.948344	-0.201023
C	-2.665340	-1.793357	0.675318
C	-1.808953	-2.065435	-0.552025
C	-4.166065	-2.832637	-1.150615
C	-2.797397	-4.347649	0.325625
C	-3.500130	-0.566874	0.746426
C	-0.405653	-2.467951	-0.363995
C	-3.026771	0.661886	0.969717
C	-3.937347	1.848060	1.052271
C	-1.570226	0.965098	1.138889
C	1.756390	-2.231806	-1.286286
C	2.357292	-1.310454	-0.259239
C	1.896987	-0.002191	-0.139615
C	3.390775	-1.756673	0.555276
C	2.478006	0.847900	0.791803
C	3.967176	-0.895501	1.478047
C	3.518362	0.409179	1.600961
C	1.563947	2.917418	0.013968
C	0.568450	3.822301	0.360979
C	2.081017	2.897850	-1.275797
C	0.077941	4.701089	-0.592570
C	1.571994	3.776553	-2.222375
C	0.569878	4.677704	-1.890545
H	-2.173429	-2.068530	1.605760
H	-1.971685	-1.405933	-1.396888
H	-4.040966	-3.514449	-1.994092
H	-4.281084	-1.827227	-1.556321
H	-5.099664	-3.097575	-0.649535
H	-3.716413	-4.689320	0.807024
H	-2.000818	-4.417872	1.063003
H	-2.572293	-5.046477	-0.482629
H	-4.573255	-0.696163	0.633449
H	-3.668562	2.600070	0.305258
H	-3.855848	2.339135	2.025596
H	-4.982160	1.577791	0.898136
H	-0.941893	0.076594	1.161663
H	-1.395918	1.519277	2.064761
H	-1.219577	1.606566	0.326120
H	2.136517	-1.990864	-2.279886
H	2.020097	-3.271076	-1.078418
H	1.082770	0.346870	-0.762973
H	3.740594	-2.778501	0.474751
H	4.770506	-1.244489	2.113828
H	3.960138	1.081833	2.325369
H	0.183307	3.835933	1.372949
H	2.871540	2.211114	-1.550184
H	-0.699103	5.402495	-0.316866
H	1.971782	3.755093	-3.228071
H	0.178807	5.358196	-2.635399

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	1.425925
O1	C10	1.336918
O2	C10	1.208396
O3	C18	1.365900
O3	C21	1.365653
C4	C5	1.487374
C4	C8	1.508457
C4	C6	1.521616
C4	C7	1.510204
C5	H27	1.087851
C5	C6	1.521117
C5	C9	1.485325
C6	H28	1.084075
C6	C10	1.471946
C7	H29	1.091774
C7	H30	1.090264
C7	H31	1.092191
C8	H32	1.092279
C8	H33	1.087748
C8	H34	1.091928
C9	C11	1.335582
C9	H35	1.086774
C11	C13	1.497358
C11	C12	1.497656
C12	H37	1.093233
C12	H38	1.090155
C12	H36	1.093523
C13	H40	1.093040
C13	H39	1.088467
C13	H41	1.093174
C14	H43	1.092169
C14	C15	1.504925
C14	H42	1.090775
C15	C16	1.392028
C15	C17	1.389472
C16	C18	1.388444
C16	H44	1.083221
C17	H45	1.083047
C17	C19	1.387574
C18	C20	1.389084
C19	H46	1.082289
C19	C20	1.385183
C20	H47	1.082773
C21	C22	1.389332
C21	C23	1.389690
C22	C24	1.386407
C22	H48	1.082869
C23	H49	1.082507
C23	C25	1.388248
C24	C26	1.388268
C24	H50	1.082488
C25	H51	1.082458
C25	C26	1.387956
C26	H52	1.082041

Solvation input


CPCM Dielectric	-0.02479974Eh
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	-1117.86812112	Eh
Nuclear Repulsion	2320.07727778	Eh
Electronic Energy	-3437.94539890	Eh
One Electron Energy	-6129.79375958	Eh
Two Electron Energy	2691.84836068	Eh
Potential Energy	-2230.67513643	Eh
Kinetic Energy	1112.80701532	Eh
Virial Ratio	2.00454805
Dispersion correction	-0.027519022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.84350	22.52451	-0.31899
y	-4.06796	4.58463	0.51668
z	-0.69814	-0.45473	-1.15288
μ [Debye]			3.31199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86812112	Eh
Final Single Point Energy	-1117.89564014
CPCM Dielectric	-0.02479974	Eh
Nuclear Repulsion	2320.07727778	Eh
Dispersion correction	-0.027519022	Eh

Report data

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