Phenothrin_RR_CONF148_octanol

Title:	Phenothrin_RR_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410650
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_CONF148_octanol
O	0.312555	-1.354527	1.762348
O	-0.159918	-2.531607	-0.075338
O	3.732865	1.865289	-0.474316
C	-2.351342	-0.273462	-0.368093
C	-2.985109	-1.549253	0.100629
C	-1.776705	-1.012091	0.831221
C	-3.037069	1.036010	-0.062927
C	-1.628469	-0.269584	-1.691869
C	-4.295640	-1.569399	0.792523
C	-0.487041	-1.723288	0.760158
C	-5.433758	-2.052755	0.286636
C	-6.704055	-2.032723	1.081446
C	-5.556964	-2.645832	-1.083496
C	1.618859	-1.931140	1.815059
C	2.534431	-1.370663	0.763704
C	2.660463	0.007558	0.620360
C	3.285762	-2.219126	-0.040133
C	3.532890	0.520814	-0.329112
C	4.170006	-1.693037	-0.971342
C	4.293420	-0.321808	-1.128308
C	2.671033	2.726409	-0.445062
C	2.862537	3.944567	0.191105
C	1.465326	2.436307	-1.072447
C	1.838955	4.881373	0.195242
C	0.448110	3.379497	-1.052637
C	0.626991	4.602832	-0.420604
H	-2.776147	-2.404880	-0.534472
H	-1.968446	-0.534251	1.786096
H	-3.816724	1.240083	-0.800790
H	-2.322392	1.861524	-0.099195
H	-3.504713	1.050074	0.921849
H	-0.799661	0.441871	-1.687200
H	-2.317187	0.038086	-2.481499
H	-1.232564	-1.243588	-1.970612
H	-4.320762	-1.148852	1.793909
H	-6.562358	-1.611296	2.076814
H	-7.110759	-3.041028	1.198671
H	-7.475821	-1.447369	0.574446
H	-5.834177	-3.701451	-1.027876
H	-4.646421	-2.570512	-1.674103
H	-6.353437	-2.150221	-1.643683
H	1.566226	-3.019521	1.746149
H	1.985594	-1.681481	2.811454
H	2.089914	0.676536	1.254544
H	3.182213	-3.292040	0.063595
H	4.756490	-2.355549	-1.594508
H	4.973225	0.094683	-1.860852
H	3.807845	4.158053	0.673879
H	1.316907	1.490916	-1.578982
H	1.991933	5.832173	0.689002
H	-0.489974	3.154912	-1.544156
H	-0.170517	5.334058	-0.412080

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	1.428878
O1	C10	1.334063
O2	C10	1.207660
O3	C18	1.366999
O3	C21	1.367432
C4	C8	1.508292
C4	C7	1.509326
C4	C6	1.521228
C4	C5	1.499668
C5	H27	1.085871
C5	C9	1.482098
C5	C6	1.510810
C6	H28	1.084842
C6	C10	1.474478
C7	H30	1.092498
C7	H31	1.090263
C7	H29	1.092680
C8	H34	1.087714
C8	H32	1.092297
C8	H33	1.092021
C9	C11	1.335989
C9	H35	1.086400
C11	C12	1.498592
C11	C13	1.498059
C12	H36	1.090154
C12	H38	1.093303
C12	H37	1.093540
C13	H40	1.087924
C13	H41	1.092616
C13	H39	1.092828
C14	C15	1.502582
C14	H43	1.090700
C14	H42	1.091830
C15	C16	1.391375
C15	C17	1.389439
C16	C18	1.387825
C16	H44	1.084088
C17	C19	1.387735
C17	H45	1.082879
C18	C20	1.388212
C19	C20	1.385691
C19	H46	1.082230
C20	H47	1.082691
C21	C23	1.389784
C21	C22	1.387549
C22	H48	1.082707
C22	C24	1.387567
C23	C25	1.387346
C23	H49	1.082760
C24	H50	1.082230
C24	C26	1.387699
C25	C26	1.388529
C25	H51	1.082604
C26	H52	1.082027

Solvation input


CPCM Dielectric	-0.02570774Eh
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	-1117.86970778	Eh
Nuclear Repulsion	2265.84628094	Eh
Electronic Energy	-3383.71598873	Eh
One Electron Energy	-6021.20918166	Eh
Two Electron Energy	2637.49319293	Eh
Potential Energy	-2230.68283330	Eh
Kinetic Energy	1112.81312551	Eh
Virial Ratio	2.00454396
Dispersion correction	-0.025750047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.66652	32.78568	-0.88084
y	-4.37122	4.84858	0.47736
z	-3.18756	3.68042	0.49286
μ [Debye]			2.83802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86970778	Eh
Final Single Point Energy	-1117.89545783
CPCM Dielectric	-0.02570774	Eh
Nuclear Repulsion	2265.84628094	Eh
Dispersion correction	-0.025750047	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License