Bioallethrin_CONF69_gas

Title:	Bioallethrin_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453918
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_CONF69_gas
O	-0.450623	0.322508	1.745093
O	-0.244134	0.302398	-0.483162
O	-4.152332	2.493062	-0.282619
C	2.407554	-1.225673	0.235296
C	2.699207	0.185671	-0.172688
C	1.671962	-0.071794	0.899502
C	3.415877	-1.942354	1.099338
C	1.693259	-2.139388	-0.729377
C	3.972652	0.862913	0.180621
C	0.248421	0.202032	0.609609
C	5.067117	0.863290	-0.580889
C	-1.850247	0.585340	1.670654
C	5.149324	0.153714	-1.898168
C	6.308458	1.592757	-0.166232
C	-2.250459	1.956183	1.130534
C	-2.630935	-0.401152	0.839330
C	-3.556623	0.206979	0.087668
C	-3.438201	1.667372	0.227322
C	-2.380139	-1.862522	0.934986
C	-4.532230	-0.436961	-0.844920
C	-3.835355	-0.931879	-2.077843
C	-3.818784	-2.193228	-2.485520
H	2.265002	0.474994	-1.125897
H	1.967922	0.129927	1.923568
H	2.939991	-2.745121	1.665061
H	4.196433	-2.387258	0.479001
H	3.908053	-1.276767	1.807169
H	1.119819	-2.899682	-0.194031
H	1.013318	-1.610080	-1.392543
H	2.424230	-2.661683	-1.349908
H	3.998872	1.402381	1.123073
H	-2.163268	0.483768	2.713863
H	5.323194	0.862733	-2.711491
H	4.249642	-0.411719	-2.133263
H	5.991885	-0.541929	-1.909583
H	6.189131	2.092174	0.794401
H	6.585092	2.348851	-0.905120
H	7.157788	0.909537	-0.087724
H	-1.460071	2.412581	0.532963
H	-2.517581	2.668202	1.911767
H	-3.298509	-2.434790	0.807946
H	-1.700462	-2.175836	0.139173
H	-1.928511	-2.139729	1.887285
H	-5.292264	0.299405	-1.119208
H	-5.051309	-1.264378	-0.353263
H	-3.298180	-0.179994	-2.646791
H	-3.288187	-2.490702	-3.379550
H	-4.334439	-2.977400	-1.943822

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	1.338843
O1	C12	1.426033
O2	C10	1.202843
O3	C18	1.204901
C4	C7	1.508945
C4	C6	1.521086
C4	C8	1.508538
C4	C5	1.497800
C5	C9	1.484973
C5	H23	1.086669
C5	C6	1.507021
C6	H24	1.084894
C6	C10	1.478339
C7	H27	1.089159
C7	H26	1.091799
C7	H25	1.091304
C8	H29	1.087325
C8	H30	1.091865
C8	H28	1.092463
C9	H31	1.086245
C9	C11	1.333323
C11	C13	1.498493
C11	C14	1.498329
C12	H32	1.093885
C12	C15	1.526797
C12	C16	1.507893
C13	H33	1.092901
C13	H34	1.088307
C13	H35	1.092684
C14	H36	1.089253
C14	H38	1.092847
C14	H37	1.092776
C15	H39	1.090919
C15	H40	1.090252
C15	C18	1.519847
C16	C19	1.485817
C16	C17	1.338550
C17	C18	1.471827
C17	C20	1.495389
C19	H43	1.089810
C19	H42	1.092449
C19	H41	1.089511
C20	H45	1.093521
C20	C21	1.500226
C20	H44	1.093216
C21	C22	1.325698
C21	H46	1.085168
C22	H47	1.081348
C22	H48	1.083634

Total SCF energy

	Value	Units
Total Energy	-965.40157789	Eh
Nuclear Repulsion	1827.47941555	Eh
Electronic Energy	-2792.88099343	Eh
One Electron Energy	-4941.23214116	Eh
Two Electron Energy	2148.35114773	Eh
Potential Energy	-1926.45622475	Eh
Kinetic Energy	961.05464687	Eh
Virial Ratio	2.00452308
Dispersion correction	-0.024421537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.39767	-22.01211	1.38556
y	-13.23289	12.02151	-1.21138
z	-4.92509	5.81417	0.88908
μ [Debye]			5.19527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40157789	Eh
Final Single Point Energy	-965.42599942
Nuclear Repulsion	1827.47941555	Eh
Dispersion correction	-0.024421537	Eh

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