Bioresmethrin_CONF318_gas

Title:	Bioresmethrin_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454377
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_CONF318_gas
O	-0.874025	1.365380	1.331389
O	-2.199314	1.800177	-0.417842
O	1.818291	2.050860	-2.103841
C	-4.125851	-0.181015	1.063283
C	-3.431615	-0.886330	-0.060088
C	-2.611286	-0.120930	0.946936
C	-4.973992	1.028198	0.753330
C	-4.654724	-1.001909	2.214318
C	-3.315200	-2.366078	-0.133364
C	-1.903927	1.107413	0.521860
C	-4.288420	-3.185566	-0.532151
C	-4.083298	-4.667666	-0.613085
C	-5.647932	-2.704509	-0.937683
C	-0.057434	2.494479	1.005235
C	0.900776	2.192307	-0.091146
C	2.149138	1.498609	0.012233
C	0.759707	2.493272	-1.402728
C	2.661459	1.444383	-1.239244
C	3.914666	0.874128	-1.806394
C	4.736321	0.191611	-0.748191
C	5.793124	0.850073	-0.131354
C	4.429644	-1.104243	-0.345670
C	6.532409	0.227861	0.864270
C	5.164010	-1.729038	0.649919
C	6.219117	-1.063797	1.258074
H	-3.513223	-0.380916	-1.019451
H	-2.077120	-0.710563	1.684507
H	-5.002967	1.713677	1.602569
H	-4.621385	1.581731	-0.112763
H	-6.000414	0.712570	0.554368
H	-5.645666	-1.396126	1.980008
H	-4.015943	-1.851818	2.450181
H	-4.745155	-0.388668	3.112546
H	-2.355327	-2.796770	0.137084
H	-3.081551	-4.960690	-0.301683
H	-4.236907	-5.029624	-1.632682
H	-4.801270	-5.198730	0.016807
H	-5.860524	-2.974218	-1.975246
H	-5.760467	-1.626209	-0.843843
H	-6.424061	-3.177796	-0.331052
H	0.475847	2.722688	1.927597
H	-0.679614	3.354425	0.753421
H	2.601797	1.097415	0.904560
H	-0.024386	2.985295	-1.954122
H	4.501281	1.666916	-2.280559
H	3.667515	0.165478	-2.603300
H	6.039979	1.861242	-0.432332
H	3.604226	-1.626821	-0.814476
H	7.355065	0.753409	1.331163
H	4.914171	-2.738238	0.950135
H	6.795675	-1.551548	2.032908

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	1.335134
O1	C14	1.431105
O2	C10	1.204249
O3	C18	1.351397
O3	C17	1.344577
C4	C6	1.520215
C4	C8	1.509455
C4	C7	1.509175
C4	C5	1.497129
C5	C6	1.507605
C5	H26	1.087419
C5	C9	1.486128
C6	C10	1.479822
C6	H27	1.084902
C7	H29	1.086668
C7	H30	1.092131
C7	H28	1.091755
C8	H31	1.091913
C8	H33	1.091355
C8	H32	1.089044
C9	H34	1.086275
C9	C11	1.333322
C11	C12	1.498414
C11	C13	1.498047
C12	H36	1.092789
C12	H37	1.092830
C12	H35	1.089188
C13	H40	1.092876
C13	H39	1.088210
C13	H38	1.092921
C14	C15	1.487120
C14	H41	1.089596
C14	H42	1.090883
C15	C16	1.431891
C15	C17	1.353044
C16	H43	1.078009
C16	C18	1.353369
C17	H44	1.077462
C18	C19	1.489086
C19	H46	1.094682
C19	C20	1.503576
C19	H45	1.094286
C20	C22	1.391155
C20	C21	1.389566
C21	C23	1.387428
C21	H47	1.083507
C22	C24	1.385951
C22	H48	1.083597
C23	H49	1.082106
C23	C25	1.386223
C24	C25	1.387678
C24	H50	1.082143
C25	H51	1.081983

Total SCF energy

	Value	Units
Total Energy	-1079.73292212	Eh
Nuclear Repulsion	2058.39692508	Eh
Electronic Energy	-3138.12984720	Eh
One Electron Energy	-5555.20568687	Eh
Two Electron Energy	2417.07583967	Eh
Potential Energy	-2154.64925290	Eh
Kinetic Energy	1074.91633078	Eh
Virial Ratio	2.00448090
Dispersion correction	-0.022826015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.18389	27.28256	0.09867
y	-17.35065	16.82437	-0.52628
z	4.71975	-4.23639	0.48337
μ [Debye]			1.83353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73292212	Eh
Final Single Point Energy	-1079.75574813
Nuclear Repulsion	2058.39692508	Eh
Dispersion correction	-0.022826015	Eh

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