Bioresmethrin_CONF654_gas

Title:	Bioresmethrin_CONF654_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454421
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_CONF654_gas
O	-0.891317	0.538599	1.515038
O	-2.132653	2.332160	1.018690
O	1.587177	2.821245	-1.299667
C	-3.010022	-0.681599	-0.513239
C	-2.981680	-1.312213	0.843762
C	-3.086223	0.188301	0.727858
C	-1.752317	-0.690806	-1.348856
C	-4.274233	-0.760799	-1.334994
C	-4.129939	-2.105262	1.356242
C	-2.007696	1.137788	1.090041
C	-4.610332	-2.062089	2.599665
C	-5.769162	-2.916301	3.016915
C	-4.045372	-1.183653	3.673809
C	0.236525	1.379911	1.779865
C	0.959364	1.743216	0.531968
C	1.977838	0.985623	-0.130462
C	0.768063	2.843426	-0.233087
C	2.321076	1.688898	-1.234674
C	3.300587	1.448112	-2.330580
C	4.152923	0.242202	-2.045340
C	5.305907	0.361413	-1.276677
C	3.786977	-1.015498	-2.510522
C	6.079856	-0.750448	-0.982971
C	4.557983	-2.131479	-2.218435
C	5.707274	-2.001322	-1.453751
H	-2.004687	-1.679422	1.146357
H	-4.065941	0.616421	0.910430
H	-1.725696	-1.588214	-1.970139
H	-1.720329	0.173072	-2.015289
H	-0.843266	-0.679629	-0.750952
H	-4.298589	-1.681509	-1.922123
H	-5.172378	-0.738158	-0.717917
H	-4.329727	0.076761	-2.032041
H	-4.590923	-2.794275	0.653685
H	-6.157077	-3.511320	2.191889
H	-6.587032	-2.304045	3.403838
H	-5.486312	-3.599622	3.820920
H	-3.170811	-0.624471	3.350197
H	-3.755719	-1.781454	4.541839
H	-4.793804	-0.469746	4.027590
H	0.876272	0.787484	2.432825
H	-0.075750	2.269598	2.327586
H	2.401854	0.045287	0.183266
H	0.098257	3.682640	-0.143891
H	3.932840	2.331909	-2.459288
H	2.771492	1.316397	-3.279930
H	5.598922	1.335362	-0.902959
H	2.889210	-1.123479	-3.107669
H	6.976228	-0.640067	-0.386742
H	4.261498	-3.103195	-2.591214
H	6.312170	-2.869565	-1.227911

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	1.431771
O1	C10	1.336395
O2	C10	1.203009
O3	C17	1.345003
O3	C18	1.350941
C4	C6	1.517516
C4	C7	1.510021
C4	C8	1.509895
C4	C5	1.496639
C5	H26	1.086702
C5	C9	1.486627
C5	C6	1.508610
C6	C10	1.481865
C6	H27	1.084650
C7	H29	1.091532
C7	H28	1.091807
C7	H30	1.088112
C8	H32	1.089936
C8	H33	1.091082
C8	H31	1.092255
C9	H34	1.086661
C9	C11	1.333695
C11	C13	1.498204
C11	C12	1.498887
C12	H35	1.088666
C12	H37	1.092408
C12	H36	1.092464
C13	H38	1.087321
C13	H40	1.093149
C13	H39	1.093042
C14	H41	1.089313
C14	C15	1.487190
C14	H42	1.090439
C15	C17	1.353650
C15	C16	1.431800
C16	C18	1.353400
C16	H43	1.078168
C17	H44	1.077440
C18	C19	1.489439
C19	H45	1.094261
C19	H46	1.094786
C19	C20	1.504014
C20	C21	1.390837
C20	C22	1.390007
C21	C23	1.386180
C21	H47	1.083559
C22	H48	1.083619
C22	C24	1.387508
C23	H49	1.082199
C23	C25	1.387493
C24	H50	1.082174
C24	C25	1.386561
C25	H51	1.082011

Total SCF energy

	Value	Units
Total Energy	-1079.73003290	Eh
Nuclear Repulsion	2102.42090242	Eh
Electronic Energy	-3182.15093532	Eh
One Electron Energy	-5643.04646384	Eh
Two Electron Energy	2460.89552852	Eh
Potential Energy	-2154.63998073	Eh
Kinetic Energy	1074.90994783	Eh
Virial Ratio	2.00448418
Dispersion correction	-0.024246602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.99514	21.36792	0.37278
y	-15.96614	15.08512	-0.88102
z	5.06589	-5.01918	0.04671
μ [Debye]			2.43449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7300329	Eh
Final Single Point Energy	-1079.7542795
Nuclear Repulsion	2102.42090242	Eh
Dispersion correction	-0.024246602	Eh

Report data

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