Phenothrin_RS_CONF26_water

Title:	Phenothrin_RS_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409968
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_CONF26_water
O	-1.509717	2.192241	0.716064
O	-2.073065	1.050908	-1.115958
O	3.424062	1.127462	-0.292399
C	-3.588683	-0.826449	0.874670
C	-2.208721	-1.403726	0.841149
C	-2.399610	0.094639	1.071656
C	-4.406757	-1.076754	2.118673
C	-4.421831	-0.782696	-0.381422
C	-1.589478	-1.965130	-0.379179
C	-1.996476	1.114434	0.090430
C	-1.213346	-3.241169	-0.519837
C	-0.549202	-3.713613	-1.777453
C	-1.379907	-4.297617	0.529894
C	-1.012902	3.256726	-0.094326
C	0.252052	2.894159	-0.822134
C	1.234733	2.133256	-0.197635
C	0.461293	3.365976	-2.113036
C	2.407694	1.838162	-0.878718
C	1.649288	3.085265	-2.771898
C	2.626215	2.311039	-2.164890
C	3.138638	0.015273	0.460433
C	3.920599	-0.198565	1.587180
C	2.159349	-0.899918	0.092451
C	3.725123	-1.342427	2.348272
C	1.971841	-2.035392	0.867850
C	2.749742	-2.264191	1.994783
H	-1.915761	-1.902591	1.758772
H	-2.233933	0.406908	2.095731
H	-5.145747	-0.287130	2.267788
H	-3.783749	-1.124654	3.012364
H	-4.944340	-2.023310	2.036777
H	-3.841322	-0.714964	-1.296920
H	-5.115385	0.059635	-0.358304
H	-5.019094	-1.694275	-0.443753
H	-1.420135	-1.300155	-1.217308
H	-0.407565	-2.908258	-2.497823
H	-1.133766	-4.501676	-2.259173
H	0.430366	-4.147877	-1.559110
H	-0.406761	-4.611571	0.918871
H	-1.841228	-5.190518	0.101304
H	-1.991590	-3.985799	1.374143
H	-0.825295	4.068553	0.608436
H	-1.776247	3.599694	-0.795610
H	1.090213	1.773422	0.814176
H	-0.305521	3.952879	-2.603098
H	1.811069	3.456646	-3.775201
H	3.548320	2.076181	-2.680892
H	4.679169	0.523353	1.861861
H	1.548131	-0.741563	-0.787639
H	4.337989	-1.507399	3.224686
H	1.209626	-2.748200	0.581417
H	2.595695	-3.153230	2.591427

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	C10	1.337916
O1	C14	1.427125
O2	C10	1.210485
O3	C21	1.373021
O3	C18	1.371812
C4	C6	1.516938
C4	C8	1.507918
C4	C5	1.496218
C4	C7	1.509782
C5	H27	1.084769
C5	C9	1.479134
C5	C6	1.527963
C6	C10	1.471497
C6	H28	1.083370
C7	H30	1.090466
C7	H31	1.091637
C7	H29	1.091718
C8	H32	1.086147
C8	H33	1.091363
C8	H34	1.091597
C9	H35	1.083203
C9	C11	1.337735
C11	C12	1.498629
C11	C13	1.498586
C12	H36	1.089766
C12	H38	1.093532
C12	H37	1.093075
C13	H41	1.088183
C13	H40	1.092602
C13	H39	1.094022
C14	H43	1.091843
C14	H42	1.090016
C14	C15	1.503751
C15	C16	1.390911
C15	C17	1.390259
C16	C18	1.388089
C16	H44	1.083572
C17	H45	1.082876
C17	C19	1.387166
C18	C20	1.387661
C19	H46	1.081995
C19	C20	1.386460
C20	H47	1.082448
C21	C23	1.389961
C21	C22	1.388074
C22	C24	1.387765
C22	H48	1.082610
C23	H49	1.083154
C23	C25	1.387697
C24	H50	1.082091
C24	C26	1.387794
C25	H51	1.082179
C25	C26	1.388329
C26	H52	1.081714

Solvation input


CPCM Dielectric	-0.02999584Eh
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	-1117.85330501	Eh
Nuclear Repulsion	2341.36434091	Eh
Electronic Energy	-3459.21764592	Eh
One Electron Energy	-6172.81760029	Eh
Two Electron Energy	2713.59995437	Eh
Potential Energy	-2230.64784101	Eh
Kinetic Energy	1112.79453600	Eh
Virial Ratio	2.00454600
Dispersion correction	-0.027666035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.20784	18.63196	-0.57589
y	-21.14924	20.73874	-0.41050
z	2.69157	-1.54990	1.14167
μ [Debye]			3.41356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85330501	Eh
Final Single Point Energy	-1117.88097105
CPCM Dielectric	-0.02999584	Eh
Nuclear Repulsion	2341.36434091	Eh
Dispersion correction	-0.027666035	Eh

Report data

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