Phenothrin_RR_CONF78_water

Title:	Phenothrin_RR_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410367
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_CONF78_water
O	0.440431	-2.848186	-1.188584
O	0.036391	-2.766461	1.006788
O	1.839985	1.969341	-0.912501
C	-2.971504	-3.093393	0.143757
C	-2.667034	-1.648063	0.317570
C	-1.759500	-2.505294	-0.560590
C	-4.093554	-3.505182	-0.779290
C	-2.811664	-4.020321	1.323409
C	-3.475742	-0.562983	-0.289588
C	-0.371641	-2.724740	-0.132338
C	-3.042500	0.685363	-0.488129
C	-3.933437	1.734902	-1.077646
C	-1.655923	1.142450	-0.156651
C	1.843986	-2.891348	-0.933423
C	2.369992	-1.585118	-0.405175
C	1.850937	-0.377029	-0.859610
C	3.399495	-1.578425	0.527389
C	2.364622	0.818449	-0.383064
C	3.918150	-0.373820	0.982724
C	3.409427	0.834263	0.532701
C	1.518644	3.031597	-0.110167
C	1.517462	4.280690	-0.718335
C	1.148206	2.895265	1.222462
C	1.143346	5.398398	0.012493
C	0.786982	4.025635	1.943420
C	0.781675	5.279284	1.347853
H	-2.213678	-1.402898	1.274581
H	-1.878854	-2.372347	-1.629399
H	-4.168323	-2.869724	-1.661370
H	-5.052599	-3.469866	-0.258945
H	-3.943158	-4.529542	-1.124167
H	-2.532424	-5.024641	1.000365
H	-3.763886	-4.099946	1.850952
H	-2.072186	-3.678109	2.042694
H	-4.495985	-0.805563	-0.572153
H	-4.927315	1.350128	-1.304928
H	-3.506026	2.137798	-1.999387
H	-4.045684	2.581202	-0.395275
H	-1.150504	1.507301	-1.054361
H	-1.035720	0.363479	0.284437
H	-1.684962	1.982930	0.541383
H	2.290678	-3.115712	-1.902388
H	2.094898	-3.711762	-0.258024
H	1.045520	-0.351997	-1.584044
H	3.797699	-2.514270	0.898975
H	4.726068	-0.373368	1.702505
H	3.821058	1.768366	0.892666
H	1.801459	4.372907	-1.759019
H	1.129456	1.925505	1.702432
H	1.140690	6.368084	-0.467777
H	0.500851	3.917042	2.981410
H	0.495758	6.153594	1.916970

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	1.427213
O1	C10	1.338042
O2	C10	1.210718
O3	C21	1.369448
O3	C18	1.371167
C4	C5	1.487243
C4	C8	1.508749
C4	C6	1.520171
C4	C7	1.510160
C5	C9	1.483256
C5	H27	1.086972
C5	C6	1.526312
C6	C10	1.468914
C6	H28	1.083639
C7	H31	1.091271
C7	H30	1.091684
C7	H29	1.089707
C8	H32	1.091325
C8	H33	1.091498
C8	H34	1.086880
C9	C11	1.336220
C9	H35	1.086086
C11	C12	1.497608
C11	C13	1.497131
C12	H38	1.092910
C12	H37	1.092983
C12	H36	1.089725
C13	H41	1.092932
C13	H40	1.089039
C13	H39	1.092908
C14	H43	1.091879
C14	H42	1.090306
C14	C15	1.503983
C15	C16	1.391190
C15	C17	1.389099
C16	H44	1.083572
C16	C18	1.385690
C17	H45	1.082797
C17	C19	1.388311
C18	C20	1.389422
C19	H46	1.082043
C19	C20	1.385924
C20	H47	1.082388
C21	C23	1.389860
C21	C22	1.389281
C22	C24	1.386847
C22	H48	1.082673
C23	C25	1.388524
C23	H49	1.082200
C24	H50	1.082108
C24	C26	1.388589
C25	C26	1.387935
C25	H51	1.082168
C26	H52	1.081693

Solvation input


CPCM Dielectric	-0.02912393Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85564124	Eh
Nuclear Repulsion	2307.32787648	Eh
Electronic Energy	-3425.18351772	Eh
One Electron Energy	-6104.65080943	Eh
Two Electron Energy	2679.46729171	Eh
Potential Energy	-2230.66162802	Eh
Kinetic Energy	1112.80598678	Eh
Virial Ratio	2.00453777
Dispersion correction	-0.027322581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.44509	22.23546	-0.20963
y	-3.77036	3.97604	0.20568
z	0.95244	-1.36081	-0.40837
μ [Debye]			1.27853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85564124	Eh
Final Single Point Energy	-1117.88296383
CPCM Dielectric	-0.02912393	Eh
Nuclear Repulsion	2307.32787648	Eh
Dispersion correction	-0.027322581	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License