Bioresmethrin_CONF51_gas

Title:	Bioresmethrin_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454403
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_CONF51_gas
O	-1.744318	2.057481	0.004758
O	-1.212643	1.291598	2.040614
O	2.574184	2.346862	0.396933
C	-1.073330	-1.343105	0.282761
C	-2.177723	-1.412918	1.287366
C	-2.081289	-0.205378	0.391487
C	0.347017	-1.156739	0.760490
C	-1.166722	-2.175858	-0.972914
C	-3.307526	-2.367779	1.144588
C	-1.642814	1.096215	0.933970
C	-4.576465	-2.119115	1.471107
C	-5.642902	-3.159637	1.307103
C	-5.043896	-0.808537	2.026357
C	-0.970204	3.238619	0.231044
C	0.467331	2.923012	0.017287
C	1.077107	2.535557	-1.217942
C	1.429627	2.778585	0.956678
C	2.351514	2.189765	-0.925738
C	3.441576	1.584530	-1.736810
C	3.449243	0.080219	-1.592560
C	2.734150	-0.715707	-2.480647
C	4.116294	-0.530190	-0.536341
C	2.688317	-2.092337	-2.321629
C	4.071415	-1.906639	-0.373126
C	3.356311	-2.692310	-1.264506
H	-1.862052	-1.220624	2.310329
H	-2.785683	-0.142176	-0.430727
H	0.805938	-2.131616	0.935256
H	0.952281	-0.646473	0.008296
H	0.410856	-0.590950	1.686868
H	-2.189964	-2.275880	-1.335485
H	-0.569491	-1.727184	-1.768485
H	-0.774971	-3.180301	-0.797702
H	-3.060522	-3.356893	0.768507
H	-5.250778	-4.086003	0.888930
H	-6.439912	-2.803855	0.649118
H	-6.113513	-3.395740	2.264762
H	-4.237461	-0.091685	2.163040
H	-5.527163	-0.954434	2.995605
H	-5.793909	-0.354727	1.373257
H	-1.147520	3.646619	1.227325
H	-1.335353	3.957772	-0.501614
H	0.610812	2.497846	-2.189534
H	1.430747	2.923570	2.024332
H	4.408518	2.000105	-1.442572
H	3.288450	1.859397	-2.781631
H	2.205596	-0.254141	-3.306756
H	4.672249	0.076089	0.168361
H	2.129808	-2.696957	-3.024404
H	4.595933	-2.366567	0.454147
H	3.322008	-3.766301	-1.137781

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	1.340810
O1	C14	1.430225
O2	C10	1.203280
O3	C18	1.350452
O3	C17	1.345255
C4	C8	1.509609
C4	C5	1.494587
C4	C6	1.523885
C4	C7	1.510080
C5	H26	1.087694
C5	C9	1.486136
C5	C6	1.506669
C6	C10	1.476717
C6	H27	1.084528
C7	H28	1.091575
C7	H30	1.087368
C7	H29	1.092022
C8	H32	1.091296
C8	H33	1.092279
C8	H31	1.090177
C9	C11	1.333662
C9	H34	1.086644
C11	C12	1.498957
C11	C13	1.498135
C12	H35	1.089396
C12	H37	1.092854
C12	H36	1.093046
C13	H38	1.087610
C13	H40	1.093162
C13	H39	1.092829
C14	H41	1.091092
C14	H42	1.089634
C14	C15	1.487214
C15	C17	1.352527
C15	C16	1.430992
C16	C18	1.352431
C16	H43	1.078353
C17	H44	1.077454
C18	C19	1.487408
C19	H45	1.092820
C19	C20	1.511231
C19	H46	1.091169
C20	C22	1.390379
C20	C21	1.390523
C21	H47	1.083914
C21	C23	1.386542
C22	C24	1.386818
C22	H48	1.083174
C23	H49	1.082308
C23	C25	1.386972
C24	H50	1.082143
C24	C25	1.386799
C25	H51	1.081985

Total SCF energy

	Value	Units
Total Energy	-1079.72936916	Eh
Nuclear Repulsion	2209.25467137	Eh
Electronic Energy	-3288.98404053	Eh
One Electron Energy	-5857.05053385	Eh
Two Electron Energy	2568.06649332	Eh
Potential Energy	-2154.64622006	Eh
Kinetic Energy	1074.91685090	Eh
Virial Ratio	2.00447711
Dispersion correction	-0.028172477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.96317	16.95886	-0.00431
y	-17.57965	17.41645	-0.16320
z	0.51973	-1.26939	-0.74965
μ [Debye]			1.95012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72936916	Eh
Final Single Point Energy	-1079.75754164
Nuclear Repulsion	2209.25467137	Eh
Dispersion correction	-0.028172477	Eh

Report data

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