Bioresmethrin_CONF455_water

Title:	Bioresmethrin_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454725
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_CONF455_water
O	-1.261773	1.705911	1.068591
O	-0.804445	-0.390471	1.703438
O	1.891545	1.154095	-1.685947
C	-3.397096	-0.972675	0.006257
C	-3.733335	-1.011880	1.464892
C	-2.992855	0.183604	0.910672
C	-2.363757	-1.934035	-0.524917
C	-4.489743	-0.670731	-0.989145
C	-5.115993	-0.826997	1.967914
C	-1.587482	0.427039	1.275741
C	-5.889650	-1.793351	2.471168
C	-7.270842	-1.499054	2.972132
C	-5.472679	-3.227857	2.574529
C	0.069531	2.130738	1.354876
C	0.997621	1.861557	0.221781
C	2.324233	2.388943	0.099190
C	0.789461	1.122577	-0.890869
C	2.817014	1.933581	-1.075714
C	4.118233	2.124615	-1.764965
C	4.905790	0.841882	-1.878130
C	5.564487	0.321701	-0.766176
C	4.974604	0.150903	-3.082732
C	6.284541	-0.860136	-0.859474
C	5.694217	-1.034009	-3.179410
C	6.352281	-1.542032	-2.068603
H	-3.113788	-1.693758	2.039643
H	-3.581587	1.084124	0.773720
H	-1.801153	-1.492270	-1.350301
H	-1.655111	-2.265360	0.230446
H	-2.864544	-2.823965	-0.910754
H	-5.194716	0.077809	-0.628626
H	-4.064338	-0.302864	-1.924558
H	-5.055156	-1.576647	-1.217111
H	-5.521683	0.179285	1.916038
H	-8.018127	-2.078090	2.423845
H	-7.527010	-0.443915	2.880061
H	-7.374046	-1.781377	4.023010
H	-4.465336	-3.415079	2.208026
H	-6.154679	-3.862427	2.002959
H	-5.525155	-3.575748	3.609059
H	0.433300	1.678569	2.280220
H	-0.003445	3.204221	1.529734
H	2.836946	3.031287	0.798072
H	-0.043768	0.543930	-1.259359
H	4.685629	2.864908	-1.199113
H	3.954228	2.545820	-2.760333
H	5.516481	0.849244	0.179509
H	4.467850	0.545110	-3.955539
H	6.797254	-1.247877	0.011378
H	5.741752	-1.558423	-4.125040
H	6.916057	-2.462759	-2.143155

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	1.426467
O1	C10	1.335856
O2	C10	1.210122
O3	C18	1.355166
O3	C17	1.359313
C4	C6	1.522616
C4	C8	1.508600
C4	C5	1.497401
C4	C7	1.508028
C5	C6	1.511507
C5	C9	1.482888
C5	H26	1.085880
C6	C10	1.472280
C6	H27	1.084572
C7	H30	1.091620
C7	H29	1.087441
C7	H28	1.092217
C8	H32	1.091464
C8	H31	1.089621
C8	H33	1.091945
C9	H34	1.086222
C9	C11	1.336282
C11	C12	1.498422
C11	C13	1.497450
C12	H36	1.089687
C12	H37	1.093024
C12	H35	1.092857
C13	H38	1.088171
C13	H40	1.092719
C13	H39	1.092930
C14	H41	1.092267
C14	H42	1.090076
C14	C15	1.489199
C15	C16	1.432852
C15	C17	1.351818
C16	H43	1.078850
C16	C18	1.352992
C17	H44	1.079300
C18	C19	1.484834
C19	H46	1.093192
C19	H45	1.090945
C19	C20	1.509456
C20	C21	1.393166
C20	C22	1.390415
C21	H47	1.083940
C21	C23	1.387055
C22	H48	1.083509
C22	C24	1.389678
C23	H49	1.082405
C23	C25	1.389807
C24	H50	1.082352
C24	C25	1.387454
C25	H51	1.082192

Solvation input


CPCM Dielectric	-0.03329924Eh
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	-1079.74016379	Eh
Nuclear Repulsion	2036.96815001	Eh
Electronic Energy	-3116.70831380	Eh
One Electron Energy	-5513.37428920	Eh
Two Electron Energy	2396.66597540	Eh
Potential Energy	-2154.58571171	Eh
Kinetic Energy	1074.84554792	Eh
Virial Ratio	2.00455379
Dispersion correction	-0.022379003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.53038	27.87276	-0.65762
y	-13.27595	14.04317	0.76722
z	4.98931	-5.16795	-0.17864
μ [Debye]			2.60829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74016379	Eh
Final Single Point Energy	-1079.76254279
CPCM Dielectric	-0.03329924	Eh
Nuclear Repulsion	2036.96815001	Eh
Dispersion correction	-0.022379003	Eh

Report data

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