Bioresmethrin_CONF286_gas

Title:	Bioresmethrin_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454368
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_CONF286_gas
O	-1.132588	1.380779	1.465685
O	-0.956906	-0.850358	1.420868
O	2.518130	2.184224	-0.984613
C	-3.547071	-0.529557	-0.332764
C	-3.883245	-1.056403	1.031121
C	-3.042052	0.194169	0.901966
C	-2.596826	-1.324800	-1.195469
C	-4.604942	0.187177	-1.136946
C	-5.235518	-0.968339	1.613567
C	-1.614547	0.150019	1.286168
C	-5.922857	-1.956276	2.191562
C	-7.288655	-1.709291	2.760551
C	-5.437672	-3.367038	2.332958
C	0.252397	1.509618	1.804826
C	1.134788	1.489545	0.607352
C	1.483291	0.379702	-0.228625
C	1.796029	2.550439	0.087824
C	2.321535	0.862009	-1.174900
C	3.053949	0.216041	-2.295031
C	4.543436	0.156827	-2.051797
C	5.407604	1.047253	-2.675356
C	5.070112	-0.781958	-1.170435
C	6.772871	0.999071	-2.429893
C	6.432155	-0.834717	-0.923721
C	7.288876	0.057436	-1.553620
H	-3.306900	-1.930036	1.314862
H	-3.533451	1.138349	1.111113
H	-2.034916	-0.668122	-1.862845
H	-1.882321	-1.904336	-0.616507
H	-3.163049	-2.020384	-1.817528
H	-5.248777	0.820985	-0.528789
H	-4.141325	0.822418	-1.893550
H	-5.244846	-0.531936	-1.651356
H	-5.709701	0.008028	1.572036
H	-8.035496	-2.352303	2.288281
H	-7.607293	-0.675643	2.631616
H	-7.314796	-1.936570	3.829335
H	-6.119216	-4.056663	1.828737
H	-5.417349	-3.665411	3.383904
H	-4.444219	-3.533111	1.923530
H	0.539675	0.732446	2.514797
H	0.328600	2.472500	2.309540
H	1.149913	-0.639006	-0.124216
H	1.844909	3.588828	0.374800
H	2.850940	0.743497	-3.231380
H	2.653724	-0.792415	-2.416226
H	5.010744	1.787484	-3.359582
H	4.405125	-1.476114	-0.669832
H	7.433232	1.699723	-2.924145
H	6.826815	-1.573978	-0.238974
H	8.353074	0.016627	-1.362365

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	1.431712
O1	C10	1.333897
O2	C10	1.204736
O3	C17	1.343750
O3	C18	1.350226
C4	C5	1.500254
C4	C6	1.517690
C4	C8	1.509804
C4	C7	1.509847
C5	C6	1.512685
C5	C9	1.475005
C5	H26	1.084397
C6	H27	1.084754
C6	C10	1.478963
C7	H30	1.091514
C7	H29	1.087003
C7	H28	1.091952
C8	H32	1.091293
C8	H31	1.089078
C8	H33	1.091429
C9	H34	1.086217
C9	C11	1.335115
C11	C12	1.500051
C11	C13	1.498548
C12	H37	1.092995
C12	H35	1.092829
C12	H36	1.089304
C13	H39	1.092670
C13	H40	1.087272
C13	H38	1.092851
C14	H41	1.091139
C14	C15	1.487602
C14	H42	1.089810
C15	C17	1.353752
C15	C16	1.432502
C16	H43	1.076944
C16	C18	1.353037
C17	H44	1.078423
C18	C19	1.486068
C19	C20	1.510378
C19	H46	1.091720
C19	H45	1.093696
C20	C22	1.391224
C20	C21	1.388694
C21	C23	1.387994
C21	H47	1.083331
C22	C24	1.385212
C22	H48	1.083819
C23	H49	1.082255
C23	C25	1.385926
C24	H50	1.082193
C24	C25	1.388049
C25	H51	1.082017

Total SCF energy

	Value	Units
Total Energy	-1079.73364021	Eh
Nuclear Repulsion	2040.26390562	Eh
Electronic Energy	-3119.99754583	Eh
One Electron Energy	-5518.85567558	Eh
Two Electron Energy	2398.85812975	Eh
Potential Energy	-2154.64266411	Eh
Kinetic Energy	1074.90902390	Eh
Virial Ratio	2.00448840
Dispersion correction	-0.022018929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.08155	29.67582	-0.40573
y	-12.77977	12.99318	0.21341
z	2.10725	-2.23794	-0.13069
μ [Debye]			1.21167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73364021	Eh
Final Single Point Energy	-1079.75565914
Nuclear Repulsion	2040.26390562	Eh
Dispersion correction	-0.022018929	Eh

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