Bioresmethrin_CONF77_gas

Title:	Bioresmethrin_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454430
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_CONF77_gas
O	-1.602098	2.017652	0.521187
O	-0.719310	0.757358	2.148873
O	2.156919	2.975826	-1.379900
C	-1.389858	-1.403774	-0.082657
C	-2.212281	-1.598420	1.148974
C	-2.155792	-0.231232	0.514943
C	0.114696	-1.472404	0.024753
C	-1.912662	-1.908301	-1.405489
C	-3.474504	-2.382498	1.144205
C	-1.418085	0.865971	1.173757
C	-4.536891	-2.128698	1.909363
C	-5.758519	-2.995970	1.866899
C	-4.600490	-0.981535	2.870447
C	-0.735278	3.108425	0.851703
C	0.583406	2.932455	0.184036
C	1.675063	2.104837	0.596209
C	0.944323	3.431884	-1.021849
C	2.595273	2.160977	-0.393858
C	3.867472	1.423180	-0.623519
C	3.614321	0.049825	-1.203684
C	3.100681	-0.091536	-2.490353
C	3.852086	-1.093448	-0.451333
C	2.831548	-1.347903	-3.008929
C	3.585052	-2.353589	-0.968592
C	3.072377	-2.484414	-2.249038
H	-1.629333	-1.673062	2.063930
H	-3.022491	0.083372	-0.056028
H	0.600720	-0.858398	-0.735975
H	0.484131	-1.153012	0.996475
H	0.446450	-2.500655	-0.130322
H	-1.645248	-2.957236	-1.550836
H	-2.996731	-1.827698	-1.486127
H	-1.473895	-1.340730	-2.227724
H	-3.509576	-3.247496	0.487517
H	-5.955654	-3.444914	2.843572
H	-5.663549	-3.802259	1.140577
H	-6.645960	-2.412512	1.608830
H	-4.793877	-1.340807	3.884368
H	-5.425282	-0.309586	2.618984
H	-3.684889	-0.394705	2.895945
H	-0.630482	3.207268	1.932715
H	-1.243106	3.995952	0.475875
H	1.741206	1.524658	1.501092
H	0.453370	4.100783	-1.710418
H	4.399005	1.327867	0.324801
H	4.516663	2.001084	-1.286076
H	2.905264	0.788822	-3.090696
H	4.248258	-1.000425	0.552941
H	2.433263	-1.441162	-4.010931
H	3.777148	-3.232784	-0.367445
H	2.862547	-3.465391	-2.654587

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	1.336442
O1	C14	1.431923
O2	C10	1.204547
O3	C17	1.344090
O3	C18	1.352188
C4	C6	1.522707
C4	C5	1.493714
C4	C8	1.509224
C4	C7	1.509944
C5	H26	1.087449
C5	C9	1.485937
C5	C6	1.508108
C6	C10	1.477194
C6	H27	1.084505
C7	H29	1.087537
C7	H30	1.091517
C7	H28	1.091755
C8	H32	1.090048
C8	H31	1.092200
C8	H33	1.091203
C9	H34	1.086596
C9	C11	1.333622
C11	C12	1.498779
C11	C13	1.497902
C12	H37	1.092966
C12	H35	1.092842
C12	H36	1.089341
C13	H40	1.087817
C13	H39	1.093175
C13	H38	1.092937
C14	H41	1.090568
C14	H42	1.089422
C14	C15	1.488513
C15	C16	1.430578
C15	C17	1.354197
C16	H43	1.076938
C16	C18	1.352838
C17	H44	1.078234
C18	C19	1.488482
C19	H45	1.091294
C19	H46	1.092888
C19	C20	1.512211
C20	C21	1.392597
C20	C22	1.389114
C21	H47	1.083342
C21	C23	1.385573
C22	H48	1.083592
C22	C24	1.388099
C23	H49	1.082283
C23	C25	1.388197
C24	C25	1.385458
C24	H50	1.082249
C25	H51	1.082042

Total SCF energy

	Value	Units
Total Energy	-1079.72989099	Eh
Nuclear Repulsion	2188.42967092	Eh
Electronic Energy	-3268.15956191	Eh
One Electron Energy	-5815.39918860	Eh
Two Electron Energy	2547.23962669	Eh
Potential Energy	-2154.64254617	Eh
Kinetic Energy	1074.91265519	Eh
Virial Ratio	2.00448151
Dispersion correction	-0.027103995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.07007	17.90350	-0.16657
y	-17.77656	17.73235	-0.04421
z	3.40773	-3.87641	-0.46868
μ [Debye]			1.26928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72989099	Eh
Final Single Point Energy	-1079.75699498
Nuclear Repulsion	2188.42967092	Eh
Dispersion correction	-0.027103995	Eh

Report data

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