Bioallethrin_S_CONF38_gas

Title:	Bioallethrin_S_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454139
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_CONF38_gas
O	-0.270634	-0.033644	-0.928046
O	0.532305	2.018821	-0.505534
O	-4.694836	-1.362473	-1.219308
C	3.065388	0.850949	-1.964015
C	3.278062	0.881212	-0.488904
C	2.026638	0.230772	-1.041385
C	2.777895	2.140614	-2.692925
C	3.854522	-0.136481	-2.790415
C	4.330895	0.063944	0.168109
C	0.715566	0.865311	-0.796837
C	4.198686	-0.602891	1.315436
C	-1.619035	0.380915	-0.708689
C	5.336959	-1.382600	1.900927
C	2.932398	-0.631430	2.115586
C	-2.557419	-0.303141	-1.694317
C	-2.097902	-0.060592	0.652772
C	-3.247915	-0.743995	0.580991
C	-3.662954	-0.880099	-0.827766
C	-1.339918	0.309995	1.874629
C	-4.086371	-1.266097	1.705523
C	-4.947613	-0.183883	2.285794
C	-4.921509	0.205930	3.552622
H	3.092215	1.850940	-0.032225
H	2.006325	-0.853037	-1.042367
H	3.717481	2.599524	-3.005783
H	2.187419	1.957864	-3.592720
H	2.243718	2.863425	-2.081617
H	3.321147	-0.379441	-3.710796
H	4.821867	0.284748	-3.071918
H	4.042402	-1.069363	-2.259005
H	5.297448	0.040480	-0.327817
H	-1.680551	1.469886	-0.782432
H	6.228785	-1.339093	1.277178
H	5.601148	-1.005958	2.892060
H	5.067431	-2.433819	2.030318
H	2.534327	-1.647724	2.178744
H	3.122009	-0.309536	3.142285
H	2.156060	0.011844	1.707299
H	-2.050733	-1.116893	-2.217593
H	-2.961590	0.367732	-2.452458
H	-0.379915	-0.210891	1.906455
H	-1.885635	0.067946	2.783696
H	-1.118161	1.378246	1.882310
H	-4.722771	-2.067697	1.321041
H	-3.458921	-1.704320	2.484653
H	-5.628130	0.299343	1.591780
H	-5.564874	0.995194	3.916169
H	-4.260912	-0.253449	4.278556

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	1.427642
O1	C10	1.340868
O2	C10	1.203756
O3	C18	1.204479
C4	C5	1.490671
C4	C6	1.521469
C4	C7	1.509039
C4	C8	1.510195
C5	C9	1.485951
C5	H23	1.087873
C5	C6	1.514718
C6	H24	1.084000
C6	C10	1.476941
C7	H25	1.091467
C7	H27	1.086967
C7	H26	1.091646
C8	H30	1.089938
C8	H28	1.091155
C8	H29	1.091986
C9	H31	1.086608
C9	C11	1.333607
C11	C13	1.498803
C11	C14	1.498179
C12	H32	1.093197
C12	C15	1.523141
C12	C16	1.509244
C13	H34	1.092703
C13	H35	1.092908
C13	H33	1.089178
C14	H38	1.087750
C14	H37	1.092556
C14	H36	1.093299
C15	H39	1.092127
C15	C18	1.518552
C15	H40	1.090047
C16	C17	1.339672
C16	C19	1.484860
C17	C18	1.474916
C17	C20	1.496720
C19	H42	1.087565
C19	H43	1.091052
C19	H41	1.092676
C20	H44	1.093341
C20	H45	1.092143
C20	C21	1.499880
C21	H46	1.085480
C21	C22	1.325703
C22	H47	1.081213
C22	H48	1.083696

Total SCF energy

	Value	Units
Total Energy	-965.40555616	Eh
Nuclear Repulsion	1801.74249873	Eh
Electronic Energy	-2767.14805489	Eh
One Electron Energy	-4889.38495027	Eh
Two Electron Energy	2122.23689538	Eh
Potential Energy	-1926.44353765	Eh
Kinetic Energy	961.03798149	Eh
Virial Ratio	2.00454464
Dispersion correction	-0.023350640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.36270	-18.93403	1.42867
y	-0.71678	0.59991	-0.11687
z	7.88869	-7.37715	0.51153
μ [Debye]			3.86857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40555616	Eh
Final Single Point Energy	-965.4289068
Nuclear Repulsion	1801.74249873	Eh
Dispersion correction	-0.023350640	Eh

Report data

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