Phenothrin_RR_CONF653_octanol

Title:	Phenothrin_RR_CONF653_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417320
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_CONF653_octanol
O	0.177710	-2.759806	-0.396248
O	-0.721096	-1.347887	1.082247
O	3.939541	1.723726	0.773035
C	-3.287117	-3.087138	0.553061
C	-3.380207	-1.814878	-0.230522
C	-2.133613	-2.659973	-0.342620
C	-4.069472	-4.287804	0.080996
C	-3.162360	-3.009658	2.054041
C	-4.256835	-1.667404	-1.421053
C	-0.857630	-2.168976	0.207199
C	-5.513274	-1.216256	-1.390603
C	-6.315803	-1.059489	-2.645652
C	-6.221321	-0.834744	-0.127571
C	1.485040	-2.364047	0.008040
C	1.843065	-0.972614	-0.435812
C	2.668304	-0.201211	0.371369
C	1.402163	-0.460950	-1.652176
C	3.068744	1.061024	-0.043162
C	1.794578	0.809255	-2.047053
C	2.633270	1.580027	-1.255511
C	3.861936	3.081681	0.916941
C	2.650603	3.736939	1.102865
C	5.057975	3.784262	0.938729
C	2.648209	5.109287	1.306057
C	5.040719	5.154792	1.154621
C	3.838385	5.824033	1.333051
H	-3.254974	-0.917255	0.369543
H	-2.032650	-3.239471	-1.254200
H	-4.096372	-4.372242	-1.005125
H	-5.102076	-4.232353	0.432993
H	-3.636407	-5.209704	0.474447
H	-2.560291	-3.832861	2.443704
H	-4.152205	-3.089246	2.507221
H	-2.721521	-2.078007	2.400496
H	-3.828290	-1.936907	-2.382359
H	-5.763014	-1.375302	-3.530594
H	-6.616444	-0.018393	-2.791493
H	-7.239495	-1.642456	-2.598446
H	-6.536551	0.211629	-0.157452
H	-5.614719	-0.975767	0.765806
H	-7.132923	-1.425456	-0.005828
H	2.147995	-3.089179	-0.465692
H	1.605036	-2.469377	1.088352
H	3.007220	-0.579882	1.328862
H	0.755148	-1.043444	-2.295690
H	1.451673	1.206179	-2.993794
H	2.941902	2.563344	-1.587149
H	1.717437	3.187641	1.097472
H	5.993946	3.259095	0.794781
H	1.705194	5.620044	1.452741
H	5.974924	5.700768	1.175023
H	3.827855	6.893569	1.495864

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	1.424495
O1	C10	1.336098
O2	C10	1.207699
O3	C21	1.367762
O3	C18	1.365152
C4	C5	1.497102
C4	C8	1.508147
C4	C6	1.521606
C4	C7	1.508815
C5	C9	1.485796
C5	H27	1.086963
C5	C6	1.510215
C6	C10	1.473605
C6	H28	1.084891
C7	H30	1.092359
C7	H29	1.089730
C7	H31	1.091901
C8	H34	1.087356
C8	H32	1.091782
C8	H33	1.091558
C9	C11	1.335328
C9	H35	1.086458
C11	C12	1.497924
C11	C13	1.497375
C12	H36	1.090154
C12	H37	1.093405
C12	H38	1.093291
C13	H39	1.093233
C13	H40	1.089025
C13	H41	1.093060
C14	C15	1.503753
C14	H43	1.092047
C14	H42	1.090756
C15	C16	1.388389
C15	C17	1.391307
C16	C18	1.387597
C16	H44	1.083997
C17	C19	1.386845
C17	H45	1.082607
C18	C20	1.388809
C19	C20	1.387095
C19	H46	1.082336
C20	H47	1.082659
C21	C23	1.387301
C21	C22	1.389697
C22	H48	1.082846
C22	C24	1.387311
C23	C25	1.387537
C23	H49	1.082850
C24	H50	1.082435
C24	C26	1.388564
C25	C26	1.387562
C25	H51	1.082241
C26	H52	1.081909

Solvation input


CPCM Dielectric	-0.02551612Eh
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	-1117.86958592	Eh
Nuclear Repulsion	2160.00472164	Eh
Electronic Energy	-3277.87430756	Eh
One Electron Energy	-5809.89457938	Eh
Two Electron Energy	2532.02027183	Eh
Potential Energy	-2230.69022342	Eh
Kinetic Energy	1112.82063750	Eh
Virial Ratio	2.00453707
Dispersion correction	-0.023393644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.71581	35.93339	-0.78242
y	-12.19010	11.83523	-0.35487
z	-3.10801	2.31861	-0.78939
μ [Debye]			2.96559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86958592	Eh
Final Single Point Energy	-1117.89297957
CPCM Dielectric	-0.02551612	Eh
Nuclear Repulsion	2160.00472164	Eh
Dispersion correction	-0.023393644	Eh

Report data

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