Bioresmethrin_CONF84_gas

Title:	Bioresmethrin_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454437
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_CONF84_gas
O	-1.637971	1.858845	0.274206
O	-0.844206	0.678489	2.002904
O	2.345770	2.632069	-1.309657
C	-1.751144	-1.652626	0.055013
C	-2.614613	-1.582176	1.271651
C	-2.375342	-0.327906	0.467391
C	-0.267575	-1.879223	0.217321
C	-2.311756	-2.267434	-1.204827
C	-3.962475	-2.207251	1.310832
C	-1.537387	0.757218	1.020734
C	-5.044454	-1.680054	1.885081
C	-6.359176	-2.400020	1.880210
C	-5.047486	-0.351067	2.576860
C	-0.766844	2.952268	0.583337
C	0.609211	2.712648	0.070160
C	1.680478	2.008376	0.706525
C	1.083960	3.063920	-1.148634
C	2.703398	1.986529	-0.178091
C	4.036183	1.330336	-0.156883
C	4.056972	0.090480	-1.020865
C	4.659544	0.095467	-2.271628
C	3.428798	-1.071948	-0.584209
C	4.639045	-1.038902	-3.071831
C	3.408726	-2.206832	-1.378044
C	4.014066	-2.193119	-2.627372
H	-2.066517	-1.605448	2.210850
H	-3.187421	0.008415	-0.167589
H	0.117778	-1.486751	1.155577
H	-0.056354	-2.950267	0.195077
H	0.293631	-1.415779	-0.596158
H	-3.377890	-2.074732	-1.323652
H	-1.800917	-1.870401	-2.083388
H	-2.169294	-3.350299	-1.202323
H	-4.052066	-3.188371	0.852518
H	-7.132224	-1.800822	1.392390
H	-6.708659	-2.588368	2.898301
H	-6.301321	-3.357356	1.363590
H	-5.398253	-0.457163	3.606300
H	-5.736299	0.341858	2.086573
H	-4.065521	0.114878	2.609306
H	-0.760030	3.145556	1.657080
H	-1.218270	3.811201	0.087926
H	1.668899	1.566983	1.688844
H	0.647035	3.606079	-1.972048
H	4.266230	1.069614	0.877840
H	4.812032	2.028423	-0.482005
H	5.147166	0.995053	-2.627385
H	2.942952	-1.085489	0.384623
H	5.111840	-1.018844	-4.045001
H	2.917855	-3.102995	-1.021087
H	3.998647	-3.078459	-3.249254

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	1.334542
O1	C14	1.431781
O2	C10	1.204722
O3	C18	1.350948
O3	C17	1.343350
C4	C8	1.509792
C4	C5	1.493570
C4	C6	1.521368
C4	C7	1.509525
C5	H26	1.087679
C5	C6	1.509065
C5	C9	1.486266
C6	C10	1.478462
C6	H27	1.084336
C7	H30	1.091550
C7	H28	1.087592
C7	H29	1.091899
C8	H33	1.092199
C8	H31	1.089906
C8	H32	1.091083
C9	C11	1.333558
C9	H34	1.086589
C11	C12	1.498956
C11	C13	1.498257
C12	H37	1.089374
C12	H35	1.092982
C12	H36	1.092759
C13	H40	1.087388
C13	H39	1.093156
C13	H38	1.092722
C14	H41	1.091023
C14	H42	1.089488
C14	C15	1.488051
C15	C16	1.431283
C15	C17	1.354340
C16	C18	1.352549
C16	H43	1.076992
C17	H44	1.078355
C18	C19	1.485717
C19	C20	1.511337
C19	H45	1.091581
C19	H46	1.093147
C20	C21	1.388354
C20	C22	1.391585
C21	H47	1.083325
C21	C23	1.388358
C22	H48	1.083912
C22	C24	1.385113
C23	C25	1.385770
C23	H49	1.082126
C24	C25	1.388325
C24	H50	1.082350
C25	H51	1.082036

Total SCF energy

	Value	Units
Total Energy	-1079.73145363	Eh
Nuclear Repulsion	2144.84619648	Eh
Electronic Energy	-3224.57765011	Eh
One Electron Energy	-5728.13105846	Eh
Two Electron Energy	2503.55340835	Eh
Potential Energy	-2154.64818177	Eh
Kinetic Energy	1074.91672813	Eh
Virial Ratio	2.00447916
Dispersion correction	-0.025178369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.95485	20.62495	-0.32990
y	-16.16714	16.18660	0.01946
z	4.00045	-4.40266	-0.40220
μ [Debye]			1.32315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73145363	Eh
Final Single Point Energy	-1079.756632
Nuclear Repulsion	2144.84619648	Eh
Dispersion correction	-0.025178369	Eh

Report data

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