Bioallethrin_CONF259_gas

Title:	Bioallethrin_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453890
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_CONF259_gas
O	-0.113377	0.282454	0.729441
O	0.069240	-0.945048	2.594207
O	-3.658062	2.488007	-1.137218
C	2.511644	-1.219791	0.001506
C	2.714217	0.247018	0.249688
C	2.005720	-0.585752	1.285537
C	3.694519	-2.144967	0.151629
C	1.551994	-1.657369	-1.078088
C	4.051944	0.816648	0.554833
C	0.568444	-0.448758	1.620119
C	4.904204	1.281365	-0.359758
C	-1.506813	0.519717	0.939212
C	4.616175	1.267494	-1.830291
C	6.229183	1.863963	0.027358
C	-1.874157	1.897621	0.403369
C	-2.350019	-0.447634	0.141969
C	-3.193299	0.186745	-0.684239
C	-3.012856	1.645642	-0.567238
C	-2.226805	-1.913557	0.347922
C	-4.231799	-0.408691	-1.583481
C	-5.460038	-0.801184	-0.817543
C	-5.973342	-2.023273	-0.787752
H	2.063333	0.892882	-0.331396
H	2.581202	-0.853990	2.165610
H	3.364211	-3.160231	0.377740
H	4.272564	-2.178902	-0.773992
H	4.372792	-1.829790	0.943181
H	1.110181	-2.627099	-0.837757
H	0.744535	-0.948644	-1.246643
H	2.087958	-1.773211	-2.022200
H	4.341066	0.862725	1.600937
H	-1.733153	0.419162	2.003893
H	4.563698	2.284598	-2.227009
H	3.683345	0.763730	-2.076303
H	5.418365	0.764466	-2.375397
H	6.318465	2.899072	-0.311959
H	7.050666	1.312888	-0.437559
H	6.384090	1.851173	1.105451
H	-1.036825	2.356212	-0.125953
H	-2.180397	2.595574	1.183139
H	-1.260683	-2.279322	-0.006920
H	-2.279807	-2.159519	1.409458
H	-3.008548	-2.463752	-0.170866
H	-3.831062	-1.273594	-2.116432
H	-4.499228	0.335186	-2.338708
H	-5.939155	-0.005903	-0.254951
H	-6.863097	-2.250594	-0.217006
H	-5.527898	-2.843643	-1.338191

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	C12	1.428972
O1	C10	1.338977
O2	C10	1.201814
O3	C18	1.204469
C4	C7	1.509199
C4	C8	1.509280
C4	C5	1.501386
C4	C6	1.518782
C5	C6	1.506140
C5	H23	1.085564
C5	C9	1.485633
C6	H24	1.085200
C6	C10	1.482051
C7	H27	1.089011
C7	H25	1.091325
C7	H26	1.091816
C8	H29	1.087516
C8	H30	1.091799
C8	H28	1.092398
C9	H31	1.086300
C9	C11	1.333711
C11	C13	1.498539
C11	C14	1.498282
C12	H32	1.093109
C12	C15	1.523381
C12	C16	1.510748
C13	H34	1.088334
C13	H33	1.092996
C13	H35	1.092560
C14	H36	1.092958
C14	H38	1.089240
C14	H37	1.093008
C15	H39	1.091610
C15	H40	1.090396
C15	C18	1.517302
C16	C19	1.485439
C16	C17	1.340215
C17	C20	1.497218
C17	C18	1.474662
C19	H41	1.092286
C19	H42	1.090947
C19	H43	1.087648
C20	H45	1.093270
C20	C21	1.499761
C20	H44	1.092101
C21	C22	1.325847
C21	H46	1.085603
C22	H47	1.081245
C22	H48	1.083702

Total SCF energy

	Value	Units
Total Energy	-965.40281389	Eh
Nuclear Repulsion	1808.39195623	Eh
Electronic Energy	-2773.79477012	Eh
One Electron Energy	-4902.55887142	Eh
Two Electron Energy	2128.76410130	Eh
Potential Energy	-1926.44498869	Eh
Kinetic Energy	961.04217480	Eh
Virial Ratio	2.00453741
Dispersion correction	-0.024112494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.10439	-17.93348	1.17092
y	-8.44138	7.73873	-0.70265
z	-8.08098	7.73993	-0.34105
μ [Debye]			3.57760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40281389	Eh
Final Single Point Energy	-965.42692639
Nuclear Repulsion	1808.39195623	Eh
Dispersion correction	-0.024112494	Eh

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