Phenothrin_RS_CONF210_water

Title:	Phenothrin_RS_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416807
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_RS_CONF210_water
O	-1.904107	0.995479	-1.683454
O	-3.083479	-0.816667	-1.116781
O	2.946659	0.695506	0.275851
C	-4.960499	1.121835	0.424889
C	-3.838775	0.838947	1.360021
C	-3.538968	1.295566	-0.076564
C	-5.706132	2.421152	0.624640
C	-5.854413	0.016587	-0.081451
C	-3.504330	-0.530475	1.823986
C	-2.861846	0.366485	-0.991223
C	-2.283398	-0.923543	2.195530
C	-2.010960	-2.326495	2.641024
C	-1.085904	-0.026290	2.149431
C	-1.015765	0.196314	-2.480632
C	0.042779	-0.424126	-1.614560
C	1.053246	0.384194	-1.099088
C	0.013781	-1.773701	-1.285040
C	2.007178	-0.155671	-0.254893
C	0.977778	-2.304652	-0.436565
C	1.975749	-1.501100	0.090503
C	4.279524	0.420728	0.120319
C	5.140600	1.007454	1.040022
C	4.778541	-0.359004	-0.915945
C	6.507475	0.809575	0.920677
C	6.149777	-0.554566	-1.015653
C	7.020554	0.023278	-0.103000
H	-3.625522	1.626026	2.078674
H	-3.203790	2.321937	-0.167475
H	-6.157831	2.760382	-0.309359
H	-5.051849	3.214718	0.987470
H	-6.508504	2.292614	1.353619
H	-5.373134	-0.954063	-0.153634
H	-6.249004	0.266458	-1.067757
H	-6.706954	-0.091454	0.591727
H	-4.314520	-1.252650	1.862381
H	-2.902920	-2.951594	2.607855
H	-1.617127	-2.347554	3.660202
H	-1.249285	-2.789290	2.006834
H	-1.339247	1.025048	2.023213
H	-0.428176	-0.309980	1.322652
H	-0.491682	-0.123380	3.060886
H	-0.575541	0.896611	-3.188680
H	-1.564129	-0.556358	-3.047343
H	1.097351	1.436730	-1.354253
H	-0.759363	-2.414188	-1.688937
H	0.947104	-3.354128	-0.175447
H	2.717101	-1.916161	0.761756
H	4.740034	1.616559	1.840572
H	4.119274	-0.809782	-1.646265
H	7.173327	1.269509	1.639158
H	6.535206	-1.163268	-1.823137
H	8.087033	-0.134616	-0.189782

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	1.436422
O1	C10	1.338686
O2	C10	1.210262
O3	C18	1.374342
O3	C21	1.369753
C4	C7	1.511322
C4	C6	1.517362
C4	C5	1.487536
C4	C8	1.508985
C5	H27	1.086937
C5	C6	1.536933
C5	C9	1.484060
C6	H28	1.083534
C6	C10	1.469111
C7	H30	1.090632
C7	H31	1.091665
C7	H29	1.091542
C8	H33	1.091301
C8	H34	1.091635
C8	H32	1.085818
C9	H35	1.086010
C9	C11	1.335373
C11	C12	1.496984
C11	C13	1.497057
C12	H37	1.092827
C12	H36	1.089698
C12	H38	1.093858
C13	H39	1.088772
C13	H41	1.092372
C13	H40	1.093915
C14	H42	1.088827
C14	C15	1.501846
C14	H43	1.090128
C15	C17	1.389524
C15	C16	1.392888
C16	C18	1.383512
C16	H44	1.083922
C17	H45	1.082177
C17	C19	1.389643
C18	C20	1.389412
C19	C20	1.385440
C19	H46	1.081907
C20	H47	1.082801
C21	C22	1.389803
C21	C23	1.389548
C22	C24	1.386271
C22	H48	1.082748
C23	H49	1.082220
C23	C25	1.388695
C24	H50	1.082180
C24	C26	1.389038
C25	H51	1.082176
C25	C26	1.387477
C26	H52	1.081591

Solvation input


CPCM Dielectric	-0.02999314Eh
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	-1117.85262912	Eh
Nuclear Repulsion	2277.02350598	Eh
Electronic Energy	-3394.87613510	Eh
One Electron Energy	-6044.28447751	Eh
Two Electron Energy	2649.40834242	Eh
Potential Energy	-2230.65522809	Eh
Kinetic Energy	1112.80259897	Eh
Virial Ratio	2.00453812
Dispersion correction	-0.027540170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.20837	20.76878	0.56041
y	-1.42554	1.76877	0.34323
z	9.76951	-9.76497	0.00454
μ [Debye]			1.67042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85262912	Eh
Final Single Point Energy	-1117.88016929
CPCM Dielectric	-0.02999314	Eh
Nuclear Repulsion	2277.02350598	Eh
Dispersion correction	-0.027540170	Eh

Report data

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