Phenothrin_RR_CONF84_octanol

Title:	Phenothrin_RR_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417291
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_CONF84_octanol
O	-0.096426	-1.964932	-0.198379
O	0.206303	-1.465426	1.954586
O	3.432911	1.630230	-0.842790
C	-2.172898	0.330396	-0.161351
C	-2.835342	-1.013227	-0.121629
C	-1.751046	-0.680686	0.891222
C	-2.906904	1.543185	0.360536
C	-1.291855	0.662341	-1.340560
C	-4.215536	-1.220404	0.356721
C	-0.459569	-1.391621	0.948219
C	-5.129109	-2.039611	-0.175557
C	-6.490708	-2.170641	0.438704
C	-4.911386	-2.899829	-1.383361
C	1.140338	-2.672312	-0.226631
C	2.344780	-1.781228	-0.096009
C	2.314577	-0.468265	-0.544172
C	3.519382	-2.293362	0.445921
C	3.441012	0.331405	-0.411433
C	4.650007	-1.495760	0.535933
C	4.617232	-0.172124	0.120741
C	2.386970	2.440052	-0.491954
C	1.964997	3.373539	-1.428736
C	1.792242	2.379631	0.763737
C	0.942736	4.254197	-1.103747
C	0.765951	3.261375	1.070872
C	0.334297	4.199608	0.142507
H	-2.513188	-1.680912	-0.912210
H	-2.103881	-0.443158	1.889067
H	-3.474915	1.344924	1.268630
H	-3.602701	1.921228	-0.391662
H	-2.200622	2.344792	0.586384
H	-0.841386	-0.210873	-1.806497
H	-0.492762	1.349569	-1.052526
H	-1.888091	1.163131	-2.106464
H	-4.501739	-0.659236	1.241791
H	-7.271299	-1.876743	-0.268315
H	-6.601377	-1.559440	1.334454
H	-6.699272	-3.208664	0.712398
H	-4.909718	-3.957894	-1.107520
H	-3.982149	-2.697086	-1.912008
H	-5.728585	-2.770883	-2.096939
H	1.144246	-3.172452	-1.195952
H	1.154768	-3.449049	0.541459
H	1.417632	-0.055561	-0.988707
H	3.548573	-3.315398	0.803833
H	5.560978	-1.899238	0.958649
H	5.489367	0.462404	0.214473
H	2.437996	3.412367	-2.402142
H	2.121335	1.658769	1.501797
H	0.617332	4.981959	-1.836020
H	0.304022	3.213402	2.048734
H	-0.466772	4.883657	0.390058

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	1.425051
O1	C10	1.332383
O2	C10	1.208969
O3	C18	1.368605
O3	C21	1.368536
C4	C6	1.519262
C4	C7	1.510625
C4	C8	1.508959
C4	C5	1.498577
C5	C6	1.520575
C5	C9	1.475356
C5	H27	1.083792
C6	H28	1.084715
C6	C10	1.475327
C7	H31	1.091978
C7	H29	1.089302
C7	H30	1.092178
C8	H33	1.092610
C8	H32	1.087438
C8	H34	1.092198
C9	C11	1.337548
C9	H35	1.086357
C11	C12	1.499479
C11	C13	1.498722
C12	H37	1.090038
C12	H38	1.093572
C12	H36	1.093423
C13	H39	1.093432
C13	H41	1.092536
C13	H40	1.088142
C14	H42	1.090751
C14	C15	1.503919
C14	H43	1.092470
C15	C17	1.391280
C15	C16	1.387672
C16	C18	1.387785
C16	H44	1.082796
C17	H45	1.083287
C17	C19	1.386573
C18	C20	1.385729
C19	H46	1.082290
C19	C20	1.387613
C20	H47	1.082604
C21	C22	1.388171
C21	C23	1.390724
C22	C24	1.387874
C22	H48	1.082938
C23	H49	1.082902
C23	C25	1.387472
C24	C26	1.387922
C24	H50	1.082474
C25	C26	1.388693
C25	H51	1.082540
C26	H52	1.082089

Solvation input


CPCM Dielectric	-0.02672721Eh
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	-1117.86804238	Eh
Nuclear Repulsion	2319.33921623	Eh
Electronic Energy	-3437.20725861	Eh
One Electron Energy	-6128.10588265	Eh
Two Electron Energy	2690.89862404	Eh
Potential Energy	-2230.67453075	Eh
Kinetic Energy	1112.80648838	Eh
Virial Ratio	2.00454846
Dispersion correction	-0.028044323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.32576	30.24433	-1.08143
y	-3.75548	3.43069	-0.32479
z	-3.80405	2.86218	-0.94187
μ [Debye]			3.73749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86804238	Eh
Final Single Point Energy	-1117.8960867
CPCM Dielectric	-0.02672721	Eh
Nuclear Repulsion	2319.33921623	Eh
Dispersion correction	-0.028044323	Eh

Report data

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