Bioallethrin_S_CONF35_gas

Title:	Bioallethrin_S_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454138
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_CONF35_gas
O	-0.577347	-0.205734	-0.921408
O	0.502726	1.755584	-1.057907
O	-5.080225	-1.117100	-1.249571
C	2.950487	-0.125845	-1.659868
C	2.998568	0.361941	-0.244198
C	1.731145	-0.275461	-0.767017
C	2.969740	0.889749	-2.774975
C	3.667618	-1.407110	-2.012040
C	3.778377	-0.323203	0.809784
C	0.522306	0.558761	-0.934227
C	4.837134	0.176006	1.450097
C	-1.857248	0.419028	-1.034999
C	5.537260	-0.611812	2.516271
C	5.424350	1.527778	1.178695
C	-2.807995	-0.469136	-1.826904
C	-2.498141	0.558897	0.325111
C	-3.727035	0.026223	0.355166
C	-4.037621	-0.596487	-0.944661
C	-1.782023	1.244020	1.430407
C	-4.688939	-0.022724	1.499301
C	-4.420960	-1.209257	2.377195
C	-4.096399	-1.140481	3.660681
H	2.927271	1.440681	-0.149044
H	1.529340	-1.290173	-0.440729
H	4.003133	1.103614	-3.054081
H	2.463964	0.504076	-3.662492
H	2.497468	1.830132	-2.502481
H	4.724514	-1.210654	-2.199917
H	3.612226	-2.154193	-1.221418
H	3.243708	-1.848473	-2.915571
H	3.448725	-1.321628	1.082656
H	-1.741540	1.403973	-1.494464
H	5.537608	-0.072633	3.466908
H	5.071330	-1.582188	2.683399
H	6.584803	-0.782395	2.255382
H	4.905713	2.077399	0.396353
H	5.419020	2.143055	2.081755
H	6.469815	1.434712	0.874531
H	-2.377199	-1.459667	-1.987092
H	-3.068303	-0.067736	-2.806407
H	-2.422626	1.403630	2.295031
H	-1.383284	2.205249	1.103572
H	-0.930737	0.646166	1.763591
H	-4.637387	0.895731	2.087712
H	-5.703567	-0.089522	1.097082
H	-4.498771	-2.179313	1.896518
H	-3.909117	-2.029907	4.246397
H	-4.011071	-0.192587	4.178733

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	1.339348
O1	C12	1.428768
O2	C10	1.203356
O3	C18	1.204588
C4	C6	1.518671
C4	C8	1.509948
C4	C7	1.508398
C4	C5	1.498122
C5	H23	1.085273
C5	C6	1.511946
C5	C9	1.479325
C6	H24	1.084818
C6	C10	1.478235
C7	H25	1.091577
C7	H27	1.087021
C7	H26	1.091897
C8	H29	1.089167
C8	H28	1.091294
C8	H30	1.091270
C9	H31	1.086270
C9	C11	1.334233
C11	C14	1.498589
C11	C13	1.499187
C12	H32	1.092984
C12	C16	1.510035
C12	C15	1.523112
C13	H33	1.092897
C13	H34	1.089336
C13	H35	1.092935
C14	H37	1.092754
C14	H38	1.092783
C14	H36	1.087716
C15	H39	1.091969
C15	C18	1.518733
C15	H40	1.090096
C16	C17	1.339711
C16	C19	1.484553
C17	C20	1.495560
C17	C18	1.474375
C19	H42	1.090768
C19	H43	1.092304
C19	H41	1.087852
C20	H44	1.091991
C20	H45	1.093486
C20	C21	1.500124
C21	C22	1.325672
C21	H46	1.085409
C22	H48	1.083587
C22	H47	1.081303

Total SCF energy

	Value	Units
Total Energy	-965.40688433	Eh
Nuclear Repulsion	1776.99186879	Eh
Electronic Energy	-2742.39875312	Eh
One Electron Energy	-4839.96090303	Eh
Two Electron Energy	2097.56214991	Eh
Potential Energy	-1926.45117960	Eh
Kinetic Energy	961.04429527	Eh
Virial Ratio	2.00453943
Dispersion correction	-0.022069734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.99830	-24.49445	1.50385
y	0.54538	-0.41323	0.13215
z	8.59855	-8.07575	0.52280
μ [Debye]			4.06080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40688433	Eh
Final Single Point Energy	-965.42895406
Nuclear Repulsion	1776.99186879	Eh
Dispersion correction	-0.022069734	Eh

Report data

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