Bioresmethrin_CONF69_water

Title:	Bioresmethrin_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454769
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_CONF69_water
O	-1.725597	2.404860	0.774746
O	-2.004478	1.596068	-1.292330
O	2.560375	2.532394	0.643126
C	-3.854921	-0.492087	0.177179
C	-2.498957	-1.079510	-0.065103
C	-2.620703	0.278156	0.609336
C	-4.666273	-0.040329	-1.011869
C	-4.707194	-1.035783	1.298573
C	-1.951376	-2.210329	0.711712
C	-2.107597	1.467116	-0.092134
C	-1.431944	-3.336690	0.211622
C	-0.881708	-4.395987	1.118827
C	-1.342986	-3.662946	-1.247663
C	-0.941474	3.512821	0.287735
C	0.472576	3.084397	0.120499
C	1.071253	2.409712	-0.993614
C	1.429434	3.131328	1.077007
C	2.331073	2.088627	-0.621614
C	3.387889	1.270650	-1.265661
C	3.448706	-0.118444	-0.668192
C	4.604402	-0.583917	-0.052137
C	2.332490	-0.952833	-0.718928
C	4.649838	-1.859803	0.499184
C	2.373699	-2.224532	-0.168588
C	3.535252	-2.683541	0.442274
H	-2.180528	-1.024788	-1.100676
H	-2.448645	0.286546	1.679779
H	-5.296807	0.812920	-0.754221
H	-4.056376	0.236481	-1.868531
H	-5.325448	-0.849980	-1.330330
H	-5.456139	-0.300895	1.598809
H	-5.236590	-1.933228	0.972742
H	-4.127662	-1.294657	2.183838
H	-1.969481	-2.099664	1.792239
H	-0.955331	-4.119046	2.169946
H	0.170150	-4.592800	0.894894
H	-1.407082	-5.344079	0.980576
H	-0.304998	-3.842792	-1.540182
H	-1.744789	-2.889593	-1.899461
H	-1.885026	-4.587582	-1.461668
H	-1.028307	4.273836	1.061075
H	-1.364993	3.915812	-0.631948
H	0.617972	2.180689	-1.944353
H	1.445968	3.543958	2.073981
H	4.362689	1.756227	-1.180816
H	3.157914	1.207406	-2.330970
H	5.478344	0.054697	-0.002432
H	1.420814	-0.603949	-1.190989
H	5.557569	-2.206555	0.976144
H	1.498563	-2.860918	-0.219011
H	3.567716	-3.676090	0.872474

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	1.332955
O1	C14	1.442084
O2	C10	1.211500
O3	C17	1.351296
O3	C18	1.359807
C4	C6	1.517672
C4	C7	1.508712
C4	C5	1.497466
C4	C8	1.509801
C5	C9	1.477172
C5	H26	1.084805
C5	C6	1.520838
C6	H27	1.084215
C6	C10	1.472740
C7	H30	1.091542
C7	H29	1.087413
C7	H28	1.091783
C8	H33	1.089297
C8	H32	1.091711
C8	H31	1.091385
C9	H34	1.086330
C9	C11	1.337381
C11	C13	1.497955
C11	C12	1.499297
C12	H35	1.089481
C12	H36	1.093292
C12	H37	1.092707
C13	H39	1.088284
C13	H40	1.092958
C13	H38	1.093312
C14	C15	1.486961
C14	H41	1.088457
C14	H42	1.089765
C15	C17	1.353768
C15	C16	1.433479
C16	H43	1.077877
C16	C18	1.352267
C17	H44	1.079117
C18	C19	1.483490
C19	C20	1.513357
C19	H46	1.091683
C19	H45	1.092346
C20	C22	1.394531
C20	C21	1.389900
C21	C23	1.390649
C21	H47	1.083547
C22	C24	1.386287
C22	H48	1.084304
C23	C25	1.387114
C23	H49	1.082452
C24	C25	1.390341
C24	H50	1.083232
C25	H51	1.082257

Solvation input


CPCM Dielectric	-0.03010725Eh
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	-1079.73942797	Eh
Nuclear Repulsion	2174.93339324	Eh
Electronic Energy	-3254.67282122	Eh
One Electron Energy	-5789.36546265	Eh
Two Electron Energy	2534.69264143	Eh
Potential Energy	-2154.59150694	Eh
Kinetic Energy	1074.85207897	Eh
Virial Ratio	2.00454700
Dispersion correction	-0.025103567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.10170	16.04026	-0.06145
y	-21.73677	21.31821	-0.41857
z	-0.01058	0.62335	0.61277
μ [Debye]			1.89268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73942797	Eh
Final Single Point Energy	-1079.76453154
CPCM Dielectric	-0.03010725	Eh
Nuclear Repulsion	2174.93339324	Eh
Dispersion correction	-0.025103567	Eh

Report data

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