Phenothrin_RR_CONF609_octanol

Title:	Phenothrin_RR_CONF609_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461850
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF609_octanol
O	-0.049893	-1.667083	-1.334265
O	0.198368	-3.679016	-0.394395
O	3.528111	1.971268	0.537806
C	-2.098089	-1.387027	1.015793
C	-2.757395	-1.386879	-0.333944
C	-1.796927	-2.493978	0.016729
C	-2.903836	-1.793923	2.225031
C	-1.067006	-0.325370	1.314086
C	-4.194769	-1.716427	-0.509910
C	-0.460109	-2.681756	-0.582312
C	-5.176692	-0.820097	-0.639373
C	-6.598181	-1.247700	-0.841828
C	-4.956577	0.660609	-0.598752
C	1.289037	-1.692642	-1.853047
C	2.269832	-1.200389	-0.827254
C	2.415827	0.170811	-0.633702
C	3.013888	-2.088724	-0.058086
C	3.289446	0.642446	0.336779
C	3.891185	-1.605276	0.902238
C	4.026457	-0.242663	1.112775
C	2.542551	2.904084	0.370100
C	2.909975	4.105746	-0.218596
C	1.244183	2.706187	0.824457
C	1.968983	5.116279	-0.354652
C	0.309816	3.719821	0.667370
C	0.664337	4.926716	0.079082
H	-2.371002	-0.633610	-1.013959
H	-2.250203	-3.446646	0.272144
H	-3.594896	-2.610136	2.014578
H	-3.492627	-0.950515	2.594154
H	-2.246664	-2.117483	3.034945
H	-0.263935	-0.715189	1.944028
H	-1.536087	0.497983	1.857277
H	-0.617304	0.096003	0.417578
H	-4.455753	-2.770820	-0.536858
H	-7.242240	-0.863648	-0.046198
H	-6.702736	-2.332614	-0.864580
H	-6.999024	-0.852301	-1.779171
H	-5.590449	1.121136	0.163044
H	-5.235100	1.123024	-1.549290
H	-3.926366	0.938039	-0.381532
H	1.261932	-1.025012	-2.712976
H	1.547402	-2.690276	-2.208092
H	1.853628	0.860483	-1.252664
H	2.916485	-3.155163	-0.211137
H	4.471397	-2.295612	1.500588
H	4.707705	0.136062	1.864414
H	3.927119	4.249709	-0.561010
H	0.958004	1.778046	1.302778
H	2.260189	6.053843	-0.810254
H	-0.702566	3.562249	1.016851
H	-0.068731	5.714243	-0.035530

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	1.436148
O1	C10	1.327882
O2	C10	1.209724
O3	C18	1.364969
O3	C21	1.367333
C4	C6	1.521239
C4	C7	1.508989
C4	C5	1.502157
C4	C8	1.509711
C5	C6	1.507030
C5	C9	1.485130
C5	H27	1.085879
C6	H28	1.085483
C6	C10	1.476886
C7	H30	1.092824
C7	H29	1.089981
C7	H31	1.092029
C8	H33	1.092247
C8	H34	1.087894
C8	H32	1.092570
C9	H35	1.086547
C9	C11	1.335792
C11	C13	1.497528
C11	C12	1.498153
C12	H36	1.093314
C12	H37	1.090178
C12	H38	1.093447
C13	H39	1.092800
C13	H41	1.088801
C13	H40	1.093126
C14	C15	1.502173
C14	H43	1.089992
C14	H42	1.089010
C15	C16	1.392468
C15	C17	1.390819
C16	C18	1.388338
C16	H44	1.083895
C17	H45	1.081760
C17	C19	1.387658
C18	C20	1.388803
C19	C20	1.385402
C19	H46	1.082235
C20	H47	1.082817
C21	C23	1.389735
C21	C22	1.387644
C22	H48	1.082846
C22	C24	1.387499
C23	C25	1.387506
C23	H49	1.082652
C24	H50	1.082313
C24	C26	1.387862
C25	C26	1.388655
C25	H51	1.082536
C26	H52	1.082000

Solvation input


CPCM Dielectric	-0.02499322Eh
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	-1117.86700994	Eh
Nuclear Repulsion	2268.52804865	Eh
Electronic Energy	-3386.39505859	Eh
One Electron Energy	-6026.04985396	Eh
Two Electron Energy	2639.65479537	Eh
Potential Energy	-2230.67506928	Eh
Kinetic Energy	1112.80805933	Eh
Virial Ratio	2.00454611
Dispersion correction	-0.026423680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.20681	30.19804	-1.00877
y	-0.14588	1.45156	1.30568
z	3.61566	-3.79407	-0.17841
μ [Debye]			4.21835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86700994	Eh
Final Single Point Energy	-1117.89343362
CPCM Dielectric	-0.02499322	Eh
Nuclear Repulsion	2268.52804865	Eh
Dispersion correction	-0.026423680	Eh

Report data

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