Bioresmethrin_CONF128_gas

Title:	Bioresmethrin_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454318
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_CONF128_gas
O	-1.720455	1.730713	0.092145
O	-2.427463	0.278196	-1.456167
O	1.943822	-0.267077	-1.410465
C	-4.943748	0.131997	0.416210
C	-4.070019	-1.053678	0.648661
C	-3.464565	0.334056	0.699220
C	-5.505434	0.369075	-0.964592
C	-5.874250	0.580131	1.518206
C	-4.168316	-1.875143	1.882945
C	-2.508934	0.746520	-0.349388
C	-3.143123	-2.434023	2.528122
C	-3.357951	-3.261265	3.759442
C	-1.715627	-2.296387	2.095272
C	-0.697425	2.188285	-0.795586
C	0.481883	1.283153	-0.799316
C	1.505429	1.183898	0.196493
C	0.806873	0.368871	-1.742245
C	2.366295	0.230964	-0.229678
C	3.638851	-0.305495	0.320477
C	4.836606	0.076572	-0.516094
C	5.271095	-0.745835	-1.548677
C	5.506549	1.273127	-0.286664
C	6.354447	-0.382355	-2.334620
C	6.591841	1.638800	-1.067986
C	7.019284	0.810685	-2.095465
H	-3.813331	-1.601419	-0.255250
H	-3.238203	0.719406	1.686829
H	-4.852180	0.008294	-1.754770
H	-6.463145	-0.145909	-1.062022
H	-5.686171	1.432031	-1.135954
H	-6.818380	0.032964	1.472922
H	-5.450526	0.428012	2.510861
H	-6.104421	1.641779	1.414936
H	-5.169766	-2.050733	2.266412
H	-2.818571	-2.841150	4.612233
H	-2.979510	-4.277334	3.622915
H	-4.411052	-3.329659	4.029681
H	-1.113150	-1.837262	2.883088
H	-1.594562	-1.702311	1.192494
H	-1.277912	-3.279783	1.906260
H	-0.423874	3.172379	-0.415601
H	-1.092978	2.314791	-1.804418
H	1.586235	1.756993	1.106456
H	0.325118	0.066897	-2.657483
H	3.579036	-1.394460	0.406050
H	3.752636	0.077341	1.336132
H	4.757378	-1.679851	-1.741066
H	5.175216	1.927512	0.511266
H	6.680737	-1.033882	-3.134704
H	7.105541	2.571277	-0.873433
H	7.866852	1.093625	-2.705641

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	1.336146
O1	C14	1.429695
O2	C10	1.204543
O3	C17	1.344307
O3	C18	1.349365
C4	C6	1.519508
C4	C7	1.509408
C4	C8	1.510316
C4	C5	1.491060
C5	H26	1.087641
C5	C9	1.485908
C5	C6	1.514905
C6	H27	1.084023
C6	C10	1.477476
C7	H28	1.086869
C7	H30	1.091745
C7	H29	1.091747
C8	H32	1.089975
C8	H33	1.091210
C8	H31	1.092165
C9	H34	1.086637
C9	C11	1.334024
C11	C12	1.498876
C11	C13	1.498015
C12	H37	1.089371
C12	H35	1.093014
C12	H36	1.092819
C13	H40	1.092880
C13	H39	1.087470
C13	H38	1.092899
C14	H41	1.089798
C14	H42	1.090967
C14	C15	1.486622
C15	C17	1.353013
C15	C16	1.431479
C16	H43	1.078425
C16	C18	1.353069
C17	H44	1.077468
C18	C19	1.486559
C19	C20	1.510114
C19	H45	1.093959
C19	H46	1.091359
C20	C21	1.389734
C20	C22	1.390398
C21	C23	1.386894
C21	H47	1.083192
C22	H48	1.083833
C22	C24	1.386376
C23	H49	1.082168
C23	C25	1.386560
C24	C25	1.387154
C24	H50	1.082244
C25	H51	1.082008

Total SCF energy

	Value	Units
Total Energy	-1079.73217800	Eh
Nuclear Repulsion	2069.32654183	Eh
Electronic Energy	-3149.05871982	Eh
One Electron Energy	-5577.08066611	Eh
Two Electron Energy	2428.02194628	Eh
Potential Energy	-2154.64875233	Eh
Kinetic Energy	1074.91657433	Eh
Virial Ratio	2.00447998
Dispersion correction	-0.022788447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21493	21.34556	0.13062
y	-7.86240	8.05876	0.19637
z	13.61851	-12.89325	0.72526
μ [Debye]			1.93849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.732178	Eh
Final Single Point Energy	-1079.75496644
Nuclear Repulsion	2069.32654183	Eh
Dispersion correction	-0.022788447	Eh

Report data

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