Bioresmethrin_CONF81_gas

Title:	Bioresmethrin_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454435
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_CONF81_gas
O	-2.099653	1.990953	-0.251617
O	-1.733328	1.884738	1.951407
O	2.078082	2.128858	-1.513973
C	-4.059249	-0.352728	0.151239
C	-2.727236	-0.826739	-0.322314
C	-2.811603	0.062379	0.908225
C	-4.832457	0.635767	-0.688176
C	-4.955167	-1.320097	0.889955
C	-2.263682	-2.231735	-0.191018
C	-2.180915	1.398109	0.945424
C	-0.995630	-2.585976	0.027550
C	-0.591997	-4.024880	0.137247
C	0.119722	-1.599882	0.194289
C	-1.245025	3.132594	-0.365760
C	0.171036	2.708107	-0.538638
C	1.092959	2.262692	0.462930
C	0.833810	2.597009	-1.713716
C	2.229933	1.922158	-0.186915
C	3.524921	1.352708	0.273174
C	3.624590	-0.141537	0.066044
C	3.600143	-1.007968	1.152244
C	3.733283	-0.679102	-1.213793
C	3.680269	-2.381235	0.970136
C	3.809829	-2.050387	-1.399700
C	3.782359	-2.907466	-0.307940
H	-2.362390	-0.309555	-1.205504
H	-2.678185	-0.445397	1.856472
H	-5.454443	1.278142	-0.061940
H	-4.191667	1.273013	-1.291104
H	-5.496488	0.097665	-1.367444
H	-4.393676	-2.015543	1.513713
H	-5.649731	-0.782462	1.537508
H	-5.547263	-1.909758	0.186907
H	-3.010643	-3.012409	-0.305688
H	-0.116050	-4.222469	1.101225
H	0.143504	-4.283611	-0.628488
H	-1.439871	-4.701431	0.035064
H	0.515845	-1.635996	1.212104
H	-0.172527	-0.572455	-0.009297
H	0.958344	-1.841085	-0.462576
H	-1.363921	3.791684	0.494662
H	-1.596261	3.662134	-1.250935
H	0.914235	2.200637	1.523470
H	0.554635	2.816446	-2.731898
H	3.635424	1.583363	1.333657
H	4.350823	1.855172	-0.238846
H	3.516002	-0.605305	2.154794
H	3.757561	-0.021401	-2.073768
H	3.660715	-3.039073	1.829281
H	3.894340	-2.451982	-2.401151
H	3.844605	-3.977804	-0.453946

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	1.338273
O1	C14	1.430651
O2	C10	1.203804
O3	C18	1.351616
O3	C17	1.344349
C4	C6	1.517222
C4	C7	1.509831
C4	C8	1.511348
C4	C5	1.491039
C5	C9	1.485306
C5	H26	1.086562
C5	C6	1.520485
C6	C10	1.477608
C6	H27	1.083886
C7	H29	1.086378
C7	H30	1.091740
C7	H28	1.091643
C8	H31	1.089950
C8	H32	1.091236
C8	H33	1.092041
C9	H34	1.086532
C9	C11	1.334621
C11	C12	1.498465
C11	C13	1.498063
C12	H35	1.093078
C12	H37	1.089520
C12	H36	1.092819
C13	H38	1.092779
C13	H40	1.092217
C13	H39	1.087411
C14	H42	1.089639
C14	H41	1.090349
C14	C15	1.488390
C15	C17	1.353669
C15	C16	1.432297
C16	C18	1.353134
C16	H43	1.077283
C17	H44	1.078325
C18	C19	1.487598
C19	H45	1.090888
C19	C20	1.511822
C19	H46	1.093960
C20	C21	1.389651
C20	C22	1.392398
C21	H47	1.083662
C21	C23	1.387604
C22	C24	1.385945
C22	H48	1.082921
C23	C25	1.385936
C23	H49	1.082249
C24	C25	1.388265
C24	H50	1.082278
C25	H51	1.082042

Total SCF energy

	Value	Units
Total Energy	-1079.72850172	Eh
Nuclear Repulsion	2216.21049401	Eh
Electronic Energy	-3295.93899574	Eh
One Electron Energy	-5870.78104992	Eh
Two Electron Energy	2574.84205419	Eh
Potential Energy	-2154.63624185	Eh
Kinetic Energy	1074.90774013	Eh
Virial Ratio	2.00448481
Dispersion correction	-0.028222492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.94800	13.09259	0.14459
y	-16.55592	16.24392	-0.31200
z	0.69449	-1.31593	-0.62144
μ [Debye]			1.80529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72850172	Eh
Final Single Point Energy	-1079.75672422
Nuclear Repulsion	2216.21049401	Eh
Dispersion correction	-0.028222492	Eh

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