Bioallethrin_S_CONF62_gas

Title:	Bioallethrin_S_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454147
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF62_gas
O	-0.475234	-0.115252	-1.075269
O	0.509743	1.898288	-0.997239
O	-5.018845	-1.030859	-1.158862
C	3.020569	0.313544	-1.993404
C	3.095592	0.525912	-0.517643
C	1.839214	-0.083535	-1.127409
C	2.947449	1.524820	-2.891417
C	3.771880	-0.834068	-2.627681
C	3.947869	-0.270821	0.384450
C	0.588703	0.698812	-1.067110
C	4.212098	0.006074	1.663668
C	-1.778691	0.458784	-0.975221
C	5.123746	-0.872278	2.466438
C	3.650180	1.175324	2.414722
C	-2.777485	-0.340492	-1.800630
C	-2.296557	0.378540	0.440724
C	-3.523403	-0.158100	0.491666
C	-3.944149	-0.577656	-0.858276
C	-1.487159	0.895132	1.573493
C	-4.390499	-0.369811	1.692654
C	-3.973586	-1.588134	2.461410
C	-3.579972	-1.584394	3.727387
H	2.953927	1.560856	-0.226085
H	1.707393	-1.150941	-0.992602
H	2.460017	2.374697	-2.421245
H	3.957311	1.830791	-3.170705
H	2.407911	1.294838	-3.812255
H	4.818696	-0.567919	-2.784699
H	3.746008	-1.745654	-2.031779
H	3.341327	-1.073527	-3.601125
H	4.404655	-1.161067	-0.036125
H	-1.739427	1.504130	-1.292594
H	5.502858	-1.711821	1.884965
H	5.982936	-0.309575	2.840289
H	4.610623	-1.275059	3.343328
H	3.139430	0.835631	3.318888
H	4.448262	1.844996	2.745046
H	2.937389	1.763289	1.840976
H	-2.355831	-1.305209	-2.091606
H	-3.099591	0.162222	-2.712491
H	-1.128308	1.904944	1.369806
H	-0.604422	0.270420	1.727614
H	-2.047012	0.899643	2.505970
H	-4.367554	0.506974	2.343989
H	-5.423700	-0.487702	1.354375
H	-3.999100	-2.524824	1.913391
H	-3.285813	-2.493659	4.233132
H	-3.542343	-0.671700	4.310491

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	1.339675
O1	C12	1.427770
O2	C10	1.204101
O3	C18	1.204457
C4	C5	1.492849
C4	C7	1.509624
C4	C6	1.517636
C4	C8	1.511221
C5	H23	1.084520
C5	C6	1.523721
C5	C9	1.474765
C6	H24	1.083930
C6	C10	1.476306
C7	H26	1.091532
C7	H25	1.086712
C7	H27	1.091758
C8	H29	1.089384
C8	H28	1.091473
C8	H30	1.091013
C9	C11	1.335248
C9	H31	1.085392
C11	C14	1.498993
C11	C13	1.499014
C12	C16	1.509809
C12	H32	1.093168
C12	C15	1.522410
C13	H34	1.092981
C13	H33	1.089343
C13	H35	1.092915
C14	H36	1.092599
C14	H37	1.092936
C14	H38	1.087639
C15	H39	1.092309
C15	C18	1.518349
C15	H40	1.089938
C16	C19	1.484977
C16	C17	1.340048
C17	C20	1.496345
C17	C18	1.474923
C19	H41	1.090863
C19	H42	1.092357
C19	H43	1.087644
C20	C21	1.499704
C20	H45	1.093543
C20	H44	1.092481
C21	C22	1.325762
C21	H46	1.085525
C22	H48	1.083714
C22	H47	1.081236

Total SCF energy

	Value	Units
Total Energy	-965.40655424	Eh
Nuclear Repulsion	1792.02032045	Eh
Electronic Energy	-2757.42687469	Eh
One Electron Energy	-4869.97132216	Eh
Two Electron Energy	2112.54444747	Eh
Potential Energy	-1926.45041024	Eh
Kinetic Energy	961.04385599	Eh
Virial Ratio	2.00453954
Dispersion correction	-0.022192638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.32391	-21.86680	1.45712
y	-0.04422	0.07151	0.02729
z	9.81985	-9.29405	0.52581
μ [Debye]			3.93807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40655424	Eh
Final Single Point Energy	-965.42874688
Nuclear Repulsion	1792.02032045	Eh
Dispersion correction	-0.022192638	Eh

Report data

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