Bioresmethrin_CONF101_gas

Title:	Bioresmethrin_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454305
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_CONF101_gas
O	-1.824847	2.302094	0.754467
O	-1.801878	1.331794	-1.259224
O	2.535039	2.307105	0.674445
C	-4.070085	-0.468611	-0.105726
C	-2.762497	-1.161133	0.096346
C	-2.936436	0.279377	0.566203
C	-4.494173	-0.134140	-1.515717
C	-5.242088	-0.806989	0.787058
C	-2.551758	-2.244570	1.075762
C	-2.144110	1.331042	-0.104122
C	-1.450037	-2.989436	1.195862
C	-1.370237	-4.085273	2.215972
C	-0.214808	-2.819385	0.365751
C	-0.954021	3.335596	0.282021
C	0.455115	2.873482	0.146851
C	1.112638	2.366260	-1.018257
C	1.378896	2.811237	1.135455
C	2.369189	2.039637	-0.639613
C	3.506798	1.408292	-1.357520
C	3.693544	-0.038899	-0.966527
C	2.836064	-1.012585	-1.468775
C	4.694885	-0.420518	-0.083289
C	2.983718	-2.340856	-1.104944
C	4.842518	-1.749719	0.288401
C	3.987197	-2.713764	-0.221454
H	-2.168767	-1.233904	-0.808670
H	-3.045390	0.416759	1.635730
H	-3.653915	0.051937	-2.178092
H	-5.069169	-0.965401	-1.927487
H	-5.135200	0.748943	-1.531828
H	-4.959645	-0.952472	1.829234
H	-5.978485	-0.002283	0.762446
H	-5.735708	-1.718698	0.445299
H	-3.371935	-2.453684	1.755504
H	-2.287155	-4.174252	2.797428
H	-0.545228	-3.914300	2.911948
H	-1.181099	-5.051383	1.740951
H	-0.262067	-1.982827	-0.327760
H	-0.007697	-3.725923	-0.209587
H	0.656878	-2.653621	1.002852
H	-1.031825	4.117128	1.036992
H	-1.320876	3.742368	-0.661874
H	0.685701	2.249719	-2.000248
H	1.349414	3.082933	2.178624
H	4.428324	1.967151	-1.173584
H	3.309476	1.482427	-2.428658
H	2.042224	-0.726429	-2.149015
H	5.366903	0.327868	0.319225
H	2.312490	-3.087017	-1.510005
H	5.628077	-2.030916	0.977588
H	4.102334	-3.750936	0.064671

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	1.431667
O1	C10	1.334933
O2	C10	1.204734
O3	C18	1.351219
O3	C17	1.342887
C4	C7	1.509899
C4	C6	1.515300
C4	C5	1.493387
C4	C8	1.511673
C5	H26	1.084834
C5	C9	1.475636
C5	C6	1.525152
C6	H27	1.083805
C6	C10	1.477537
C7	H28	1.086001
C7	H30	1.091334
C7	H29	1.091407
C8	H33	1.091638
C8	H31	1.089527
C8	H32	1.091072
C9	C11	1.335305
C9	H34	1.085573
C11	C12	1.499284
C11	C13	1.497929
C12	H36	1.092819
C12	H35	1.089379
C12	H37	1.093063
C13	H39	1.093490
C13	H40	1.092342
C13	H38	1.087667
C14	H41	1.089416
C14	H42	1.091322
C14	C15	1.489122
C15	C17	1.354468
C15	C16	1.430765
C16	C18	1.352396
C16	H43	1.077109
C17	H44	1.078374
C18	C19	1.485982
C19	H45	1.093328
C19	C20	1.510666
C19	H46	1.091682
C20	C22	1.388678
C20	C21	1.391255
C21	C23	1.385092
C21	H47	1.083879
C22	H48	1.083378
C22	C24	1.388065
C23	C25	1.388015
C23	H49	1.082302
C24	H50	1.082198
C24	C25	1.385969
C25	H51	1.082058

Total SCF energy

	Value	Units
Total Energy	-1079.73142151	Eh
Nuclear Repulsion	2160.85720950	Eh
Electronic Energy	-3240.58863101	Eh
One Electron Energy	-5760.23637964	Eh
Two Electron Energy	2519.64774863	Eh
Potential Energy	-2154.65237738	Eh
Kinetic Energy	1074.92095587	Eh
Virial Ratio	2.00447518
Dispersion correction	-0.024411857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.67392	15.63474	-0.03918
y	-18.61536	18.52658	-0.08879
z	2.38784	-1.97376	0.41409
μ [Debye]			1.08104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73142151	Eh
Final Single Point Energy	-1079.75583337
Nuclear Repulsion	2160.8572095	Eh
Dispersion correction	-0.024411857	Eh

Report data

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