Bioresmethrin_CONF660_water

Title:	Bioresmethrin_CONF660_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454765
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF660_water
O	-1.441654	1.168800	0.760081
O	-1.899231	1.154546	-1.428886
O	2.880526	0.123586	0.569011
C	-2.958027	-1.548717	0.599881
C	-3.706967	-0.516605	1.393794
C	-3.220710	-0.176253	0.000914
C	-1.569718	-1.933827	1.052020
C	-3.702670	-2.697701	-0.035242
C	-5.161444	-0.616031	1.629508
C	-2.132978	0.772510	-0.301170
C	-5.795798	-0.461993	2.796536
C	-7.284606	-0.616491	2.883270
C	-5.127129	-0.152045	4.100490
C	-0.269490	1.979198	0.560605
C	0.926149	1.141847	0.280589
C	1.245030	0.394239	-0.902433
C	1.954353	0.930464	1.134015
C	2.436449	-0.203237	-0.672613
C	3.320105	-1.047356	-1.515809
C	4.550361	-0.290224	-1.954766
C	5.769497	-0.472917	-1.311853
C	4.467016	0.638555	-2.989701
C	6.887955	0.256790	-1.696583
C	5.581921	1.366805	-3.377429
C	6.796709	1.179254	-2.729093
H	-3.129638	-0.082392	2.201800
H	-3.977879	-0.172732	-0.775982
H	-1.626767	-2.833005	1.668005
H	-0.927359	-2.162774	0.199008
H	-1.079785	-1.167703	1.648867
H	-4.671604	-2.406738	-0.438346
H	-3.119184	-3.118918	-0.855930
H	-3.869057	-3.493563	0.693499
H	-5.767590	-0.845423	0.757740
H	-7.754455	0.299384	3.250870
H	-7.554921	-1.405034	3.590588
H	-7.731292	-0.861382	1.919848
H	-4.068701	0.081140	4.009871
H	-5.219942	-0.995876	4.787325
H	-5.612318	0.694561	4.589211
H	-0.139351	2.519788	1.496761
H	-0.445783	2.711984	-0.227002
H	0.670966	0.318554	-1.811231
H	2.154617	1.279287	2.135216
H	2.743280	-1.367056	-2.384920
H	3.610331	-1.951619	-0.974977
H	5.847765	-1.193694	-0.506733
H	3.520671	0.791742	-3.495697
H	7.831155	0.103301	-1.188448
H	5.503040	2.081180	-4.186734
H	7.667032	1.747348	-3.030482

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	1.327113
O1	C14	1.438925
O2	C10	1.213397
O3	C18	1.358546
O3	C17	1.352064
C4	C7	1.510014
C4	C8	1.509317
C4	C6	1.520336
C4	C5	1.502153
C5	C9	1.476804
C5	H26	1.083847
C5	C6	1.514067
C6	C10	1.474641
C6	H27	1.084843
C7	H30	1.087753
C7	H28	1.091427
C7	H29	1.092095
C8	H32	1.091517
C8	H31	1.089030
C8	H33	1.091854
C9	C11	1.337194
C9	H34	1.086284
C11	C13	1.497826
C11	C12	1.499314
C12	H37	1.089808
C12	H36	1.093238
C12	H35	1.093030
C13	H40	1.091329
C13	H38	1.087592
C13	H39	1.091974
C14	H42	1.090128
C14	C15	1.486310
C14	H41	1.088835
C15	C16	1.435320
C15	C17	1.352857
C16	C18	1.352507
C16	H43	1.077586
C17	H44	1.078975
C18	C19	1.484710
C19	C20	1.509789
C19	H45	1.091004
C19	H46	1.092896
C20	C21	1.390326
C20	C22	1.393078
C21	C23	1.389762
C21	H47	1.083450
C22	C24	1.386973
C22	H48	1.084005
C23	H49	1.082306
C23	C25	1.387567
C24	C25	1.389685
C24	H50	1.082372
C25	H51	1.082141

Solvation input


CPCM Dielectric	-0.03129703Eh
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	-1079.73938839	Eh
Nuclear Repulsion	2063.50416247	Eh
Electronic Energy	-3143.24355086	Eh
One Electron Energy	-5566.11172183	Eh
Two Electron Energy	2422.86817097	Eh
Potential Energy	-2154.60017591	Eh
Kinetic Energy	1074.86078752	Eh
Virial Ratio	2.00453882
Dispersion correction	-0.023080851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.57461	25.46145	-0.11316
y	-10.88321	10.28159	-0.60162
z	12.34136	-11.09950	1.24186
μ [Debye]			3.51924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73938839	Eh
Final Single Point Energy	-1079.76246925
CPCM Dielectric	-0.03129703	Eh
Nuclear Repulsion	2063.50416247	Eh
Dispersion correction	-0.023080851	Eh

Report data

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