Bioresmethrin_CONF305_gas

Title:	Bioresmethrin_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454373
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_CONF305_gas
O	-1.204591	1.441965	1.277320
O	-0.899414	-0.768324	1.458809
O	2.413064	2.221612	-1.238389
C	-3.541169	-0.823301	-0.230612
C	-3.821243	-1.160490	1.203265
C	-3.047603	0.097004	0.871488
C	-2.575891	-1.695069	-0.996286
C	-4.654950	-0.282281	-1.096568
C	-5.167456	-1.060279	1.796860
C	-1.615409	0.174021	1.232426
C	-5.791531	-1.991538	2.521563
C	-7.169555	-1.749016	3.062254
C	-5.220333	-3.334399	2.861976
C	0.168545	1.688174	1.598152
C	1.056117	1.605078	0.407516
C	1.465650	0.442926	-0.322983
C	1.666611	2.646507	-0.205334
C	2.284804	0.879260	-1.307518
C	3.052258	0.171138	-2.364028
C	4.543985	0.218109	-2.131377
C	5.109513	-0.494341	-1.078264
C	5.373089	0.975403	-2.947601
C	6.475449	-0.458749	-0.853229
C	6.742669	1.015742	-2.724320
C	7.297647	0.297987	-1.677270
H	-3.193184	-1.953270	1.594239
H	-3.582210	1.036890	0.954816
H	-2.076941	-1.125729	-1.783516
H	-1.809446	-2.135656	-0.363792
H	-3.122515	-2.510277	-1.474247
H	-4.244667	0.251038	-1.955539
H	-5.273958	-1.097841	-1.474554
H	-5.310392	0.407804	-0.567239
H	-5.698766	-0.129179	1.621971
H	-7.184974	-1.831983	4.151963
H	-7.876154	-2.492570	2.684711
H	-7.548418	-0.762852	2.796595
H	-5.849864	-4.130850	2.457220
H	-5.195400	-3.479955	3.944686
H	-4.212740	-3.491713	2.484748
H	0.500127	1.003681	2.380670
H	0.183715	2.698824	2.005862
H	1.182302	-0.577635	-0.127688
H	1.661401	3.707854	-0.014282
H	2.817616	0.590934	-3.346268
H	2.709942	-0.865681	-2.383464
H	4.471261	-1.079121	-0.426016
H	4.945745	1.540128	-3.767502
H	6.900452	-1.022164	-0.032807
H	7.375525	1.610570	-3.369928
H	8.365099	0.326215	-1.502660

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	1.431452
O1	C10	1.333592
O2	C10	1.204953
O3	C17	1.343477
O3	C18	1.350236
C4	C5	1.499380
C4	C6	1.518286
C4	C8	1.510990
C4	C7	1.509304
C5	C6	1.513237
C5	C9	1.474682
C5	H26	1.084352
C6	H27	1.084497
C6	C10	1.478982
C7	H30	1.091700
C7	H29	1.087016
C7	H28	1.092168
C8	H31	1.091143
C8	H33	1.089041
C8	H32	1.091413
C9	H34	1.086197
C9	C11	1.334881
C11	C12	1.500038
C11	C13	1.498474
C12	H35	1.092972
C12	H36	1.093020
C12	H37	1.089326
C13	H39	1.092735
C13	H40	1.087333
C13	H38	1.092919
C14	H41	1.091243
C14	H42	1.089895
C14	C15	1.487381
C15	C17	1.353832
C15	C16	1.432461
C16	H43	1.077019
C16	C18	1.353037
C17	H44	1.078418
C18	C19	1.485475
C19	H45	1.093655
C19	C20	1.510491
C19	H46	1.092040
C20	C21	1.391565
C20	C22	1.388211
C21	C23	1.384806
C21	H47	1.083864
C22	C24	1.388247
C22	H48	1.083409
C23	H49	1.082200
C23	C25	1.388417
C24	H50	1.082191
C24	C25	1.385455
C25	H51	1.082007

Total SCF energy

	Value	Units
Total Energy	-1079.73372587	Eh
Nuclear Repulsion	2037.09412025	Eh
Electronic Energy	-3116.82784612	Eh
One Electron Energy	-5512.50859402	Eh
Two Electron Energy	2395.68074790	Eh
Potential Energy	-2154.64479507	Eh
Kinetic Energy	1074.91106920	Eh
Virial Ratio	2.00448656
Dispersion correction	-0.021919413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51907	29.08328	-0.43579
y	-14.26489	14.43160	0.16671
z	4.23979	-4.36667	-0.12688
μ [Debye]			1.22904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73372587	Eh
Final Single Point Energy	-1079.75564528
Nuclear Repulsion	2037.09412025	Eh
Dispersion correction	-0.021919413	Eh

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