Bioresmethrin_CONF184_water

Title:	Bioresmethrin_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454674
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_CONF184_water
O	-1.545326	1.808730	-0.340665
O	-1.279813	1.133330	1.776120
O	2.785009	2.148763	0.372887
C	-2.023498	-1.651431	0.509589
C	-3.206756	-1.091417	1.238479
C	-2.481835	-0.231331	0.219378
C	-0.755322	-1.906420	1.286511
C	-2.235106	-2.649806	-0.603077
C	-4.592917	-1.505854	0.947458
C	-1.713248	0.944617	0.660534
C	-5.546048	-1.796478	1.838915
C	-6.920230	-2.187722	1.384744
C	-5.367743	-1.773662	3.326220
C	-0.751797	2.983031	-0.091338
C	0.699005	2.672381	-0.177718
C	1.473791	2.516947	-1.373147
C	1.550835	2.433335	0.846227
C	2.729809	2.201389	-0.984003
C	3.968400	1.874204	-1.733197
C	4.300505	0.402981	-1.652565
C	3.565458	-0.520235	-2.393148
C	5.318027	-0.057509	-0.824689
C	3.847573	-1.875797	-2.313775
C	5.602004	-1.415698	-0.741202
C	4.868056	-2.328016	-1.485273
H	-3.000271	-0.823915	2.269267
H	-2.979627	-0.107436	-0.736014
H	-0.647208	-1.268103	2.159949
H	-0.747228	-2.940153	1.637226
H	0.124581	-1.769260	0.654583
H	-2.380920	-3.651046	-0.192737
H	-3.096852	-2.417084	-1.226701
H	-1.359111	-2.684115	-1.253242
H	-4.857172	-1.567486	-0.104374
H	-7.010977	-2.188257	0.298726
H	-7.674008	-1.505351	1.786161
H	-7.184727	-3.184741	1.746601
H	-6.083887	-1.089739	3.788363
H	-4.370777	-1.479001	3.647220
H	-5.571613	-2.761235	3.747825
H	-1.012703	3.427168	0.869321
H	-1.043772	3.681049	-0.873767
H	1.132024	2.631010	-2.390137
H	1.431861	2.440748	1.918228
H	4.805892	2.466679	-1.356460
H	3.814340	2.167350	-2.772872
H	2.766823	-0.173534	-3.039145
H	5.897819	0.650353	-0.244341
H	3.272430	-2.580497	-2.900613
H	6.399375	-1.759372	-0.094943
H	5.090542	-3.385334	-1.423516

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	1.333150
O1	C14	1.439040
O2	C10	1.211615
O3	C17	1.352116
O3	C18	1.359032
C4	C7	1.508939
C4	C8	1.509820
C4	C5	1.498331
C4	C6	1.520191
C5	C9	1.475769
C5	H26	1.084766
C5	C6	1.517836
C6	H27	1.084399
C6	C10	1.472480
C7	H30	1.091959
C7	H28	1.087213
C7	H29	1.091637
C8	H31	1.091843
C8	H33	1.091448
C8	H32	1.088886
C9	C11	1.337018
C9	H34	1.086269
C11	C13	1.498129
C11	C12	1.499240
C12	H37	1.093136
C12	H35	1.089803
C12	H36	1.093136
C13	H40	1.092984
C13	H39	1.088029
C13	H38	1.092790
C14	C15	1.486200
C14	H42	1.088427
C14	H41	1.090044
C15	C17	1.353226
C15	C16	1.433005
C16	H43	1.078927
C16	C18	1.352254
C17	H44	1.078608
C18	C19	1.484065
C19	C20	1.510395
C19	H46	1.091143
C19	H45	1.092863
C20	C22	1.390245
C20	C21	1.393228
C21	C23	1.386880
C21	H47	1.084127
C22	C24	1.390068
C22	H48	1.083527
C23	C25	1.390073
C23	H49	1.082483
C24	H50	1.082388
C24	C25	1.387316
C25	H51	1.082236

Solvation input


CPCM Dielectric	-0.03067771Eh
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	-1079.74169702	Eh
Nuclear Repulsion	2084.73312187	Eh
Electronic Energy	-3164.47481890	Eh
One Electron Energy	-5609.11281658	Eh
Two Electron Energy	2444.63799768	Eh
Potential Energy	-2154.60103354	Eh
Kinetic Energy	1074.85933651	Eh
Virial Ratio	2.00454233
Dispersion correction	-0.022178526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.99026	22.61445	-0.37581
y	-18.69843	18.51529	-0.18314
z	4.89052	-6.01976	-1.12924
μ [Debye]			3.06067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74169702	Eh
Final Single Point Energy	-1079.76387555
CPCM Dielectric	-0.03067771	Eh
Nuclear Repulsion	2084.73312187	Eh
Dispersion correction	-0.022178526	Eh

Report data

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