Phenothrin_RR_CONF401_octanol

Title:	Phenothrin_RR_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417377
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_CONF401_octanol
O	0.025700	-2.654131	-1.100994
O	-0.436075	-2.227015	1.040611
O	2.976112	1.933864	1.186215
C	-3.027306	-3.908204	0.498762
C	-3.338552	-2.464334	0.316833
C	-2.143419	-3.071808	-0.411899
C	-3.866735	-4.943117	-0.211778
C	-2.525153	-4.383035	1.840482
C	-4.501577	-1.968014	-0.458669
C	-0.793631	-2.617264	-0.045589
C	-4.622060	-0.724312	-0.932676
C	-5.845089	-0.292363	-1.682787
C	-3.568713	0.328748	-0.768095
C	1.324223	-2.086099	-0.938312
C	1.272514	-0.591690	-0.773339
C	2.143926	0.029180	0.110539
C	0.387103	0.180328	-1.520806
C	2.127227	1.410395	0.253791
C	0.368488	1.556985	-1.357812
C	1.232591	2.185745	-0.472550
C	3.519505	3.177844	1.015681
C	4.059207	3.587488	-0.198017
C	3.573638	4.003818	2.129468
C	4.645489	4.841609	-0.289123
C	4.173658	5.250997	2.026397
C	4.704514	5.678783	0.817493
H	-3.045517	-1.838632	1.155871
H	-2.283020	-3.253181	-1.471455
H	-4.772731	-5.164363	0.356805
H	-3.309216	-5.875976	-0.316239
H	-4.168879	-4.631392	-1.211743
H	-3.369858	-4.722954	2.443987
H	-2.013630	-3.608798	2.407552
H	-1.842347	-5.227964	1.729117
H	-5.314983	-2.666390	-0.633692
H	-6.331931	0.553491	-1.189505
H	-6.577956	-1.094366	-1.773435
H	-5.588852	0.045940	-2.690472
H	-3.253090	0.711704	-1.742675
H	-2.680093	-0.022968	-0.245847
H	-3.961937	1.187282	-0.216022
H	1.854822	-2.350617	-1.854010
H	1.853901	-2.553411	-0.105351
H	2.833678	-0.560497	0.703705
H	-0.294046	-0.283829	-2.222803
H	-0.330963	2.155541	-1.927289
H	1.194683	3.260626	-0.350510
H	4.029955	2.938868	-1.064769
H	3.153670	3.669377	3.069986
H	5.063556	5.161818	-1.234900
H	4.216489	5.892565	2.897199
H	5.164969	6.654783	0.738600

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	1.426635
O1	C10	1.336616
O2	C10	1.208293
O3	C18	1.365299
O3	C21	1.368154
C4	C5	1.488198
C4	C8	1.509250
C4	C6	1.519907
C4	C7	1.510150
C5	H27	1.086903
C5	C9	1.483362
C5	C6	1.525915
C6	C10	1.470619
C6	H28	1.083994
C7	H30	1.091772
C7	H31	1.090135
C7	H29	1.092275
C8	H33	1.087505
C8	H34	1.092031
C8	H32	1.092378
C9	C11	1.336411
C9	H35	1.086274
C11	C13	1.498520
C11	C12	1.498348
C12	H38	1.093405
C12	H36	1.093532
C12	H37	1.090193
C13	H41	1.093842
C13	H40	1.089079
C13	H39	1.093654
C14	C15	1.504376
C14	H42	1.090875
C14	H43	1.092137
C15	C16	1.387832
C15	C17	1.392362
C16	H44	1.084123
C16	C18	1.388724
C17	H45	1.082684
C17	C19	1.386398
C18	C20	1.388925
C19	H46	1.082499
C19	C20	1.387697
C20	H47	1.082451
C21	C23	1.387690
C21	C22	1.390018
C22	C24	1.387388
C22	H48	1.082969
C23	C25	1.387841
C23	H49	1.082958
C24	C26	1.388864
C24	H50	1.082501
C25	C26	1.387897
C25	H51	1.082469
C26	H52	1.082044

Solvation input


CPCM Dielectric	-0.02544056Eh
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	-1117.86876545	Eh
Nuclear Repulsion	2199.70239608	Eh
Electronic Energy	-3317.57116153	Eh
One Electron Energy	-5889.26176699	Eh
Two Electron Energy	2571.69060546	Eh
Potential Energy	-2230.66657939	Eh
Kinetic Energy	1112.79781394	Eh
Virial Ratio	2.00455694
Dispersion correction	-0.024618497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.07795	27.63121	-0.44673
y	-11.18313	11.46085	0.27773
z	-4.47890	3.16284	-1.31606
μ [Debye]			3.60247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86876545	Eh
Final Single Point Energy	-1117.89338395
CPCM Dielectric	-0.02544056	Eh
Nuclear Repulsion	2199.70239608	Eh
Dispersion correction	-0.024618497	Eh

Report data

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