Bioresmethrin_CONF252_gas

Title:	Bioresmethrin_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454362
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_CONF252_gas
O	-1.494471	1.668563	0.999809
O	-2.252623	2.041460	-1.071883
O	2.085426	2.460238	-1.351998
C	-1.848853	-1.286455	0.030227
C	-2.759641	-0.913013	1.167502
C	-2.715325	-0.045745	-0.068025
C	-0.357138	-1.160549	0.229326
C	-2.220825	-2.437685	-0.872847
C	-3.992818	-1.668105	1.467955
C	-2.143015	1.319600	-0.116173
C	-4.341366	-2.200179	2.641395
C	-5.642122	-2.930587	2.797875
C	-3.509154	-2.135577	3.886305
C	-0.726683	2.876473	0.949824
C	0.566280	2.649268	0.251372
C	1.752259	2.060226	0.794244
C	0.838159	2.864106	-1.057433
C	2.638643	1.967166	-0.224614
C	4.000102	1.382554	-0.327849
C	4.008369	0.087708	-1.108725
C	4.714804	-0.030702	-2.297632
C	3.289773	-1.010426	-0.644659
C	4.708361	-1.222598	-3.010364
C	3.280623	-2.200767	-1.351924
C	3.991937	-2.310847	-2.539465
H	-2.245867	-0.499200	2.027104
H	-3.552263	-0.140712	-0.751908
H	0.145579	-0.905217	-0.705767
H	-0.086978	-0.405698	0.963752
H	0.048477	-2.114985	0.572511
H	-1.703160	-2.352864	-1.829709
H	-1.932018	-3.387470	-0.418923
H	-3.288447	-2.486764	-1.081545
H	-4.686360	-1.791007	0.641039
H	-6.263362	-2.466697	3.568456
H	-5.478047	-3.964611	3.111858
H	-6.217277	-2.949056	1.872915
H	-3.296445	-3.141890	4.255796
H	-4.046375	-1.619496	4.686041
H	-2.555280	-1.631552	3.747277
H	-0.564259	3.146368	1.992624
H	-1.299111	3.675280	0.477479
H	1.916354	1.744993	1.812800
H	0.248813	3.267880	-1.863994
H	4.368612	1.209229	0.685808
H	4.688191	2.097141	-0.787396
H	5.272532	0.817677	-2.675925
H	2.723044	-0.927700	0.275609
H	5.260940	-1.297032	-3.937865
H	2.715722	-3.044368	-0.976731
H	3.984203	-3.239524	-3.094638

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	1.432146
O1	C10	1.337087
O2	C10	1.202696
O3	C17	1.343709
O3	C18	1.349134
C4	C6	1.516505
C4	C5	1.504124
C4	C8	1.509714
C4	C7	1.510201
C5	C9	1.476876
C5	H26	1.083568
C5	C6	1.510180
C6	C10	1.481224
C6	H27	1.084979
C7	H28	1.091933
C7	H30	1.092359
C7	H29	1.087275
C8	H31	1.091218
C8	H32	1.091581
C8	H33	1.088935
C9	C11	1.334747
C9	H34	1.086230
C11	C13	1.498850
C11	C12	1.499983
C12	H36	1.093029
C12	H35	1.093128
C12	H37	1.089355
C13	H38	1.092902
C13	H40	1.087771
C13	H39	1.092943
C14	H41	1.089338
C14	H42	1.090356
C14	C15	1.487014
C15	C16	1.431163
C15	C17	1.353900
C16	H43	1.078775
C16	C18	1.353665
C17	H44	1.077452
C18	C19	1.485261
C19	H45	1.092402
C19	C20	1.512105
C19	H46	1.093291
C20	C21	1.388010
C20	C22	1.391990
C21	H47	1.083473
C21	C23	1.388756
C22	H48	1.083937
C22	C24	1.384637
C23	C25	1.385386
C23	H49	1.082193
C24	C25	1.388646
C24	H50	1.082380
C25	H51	1.081997

Total SCF energy

	Value	Units
Total Energy	-1079.72968068	Eh
Nuclear Repulsion	2145.34417661	Eh
Electronic Energy	-3225.07385730	Eh
One Electron Energy	-5728.81146827	Eh
Two Electron Energy	2503.73761098	Eh
Potential Energy	-2154.64171215	Eh
Kinetic Energy	1074.91203147	Eh
Virial Ratio	2.00448190
Dispersion correction	-0.025320278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87871	15.29922	0.42051
y	-20.92409	20.34249	-0.58159
z	11.98199	-11.16529	0.81670
μ [Debye]			2.76353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72968068	Eh
Final Single Point Energy	-1079.75500096
Nuclear Repulsion	2145.34417661	Eh
Dispersion correction	-0.025320278	Eh

Report data

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