Allethrin_RS_CONF180_gas

Title:	Allethrin_RS_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453637
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF180_gas
O	0.179085	1.241676	0.444145
O	0.664751	2.154085	2.429381
O	-3.390051	0.694509	-2.160632
C	3.137508	1.035743	-0.091507
C	2.775761	-0.240693	0.602840
C	2.397428	1.091150	1.232458
C	2.478130	1.418838	-1.394808
C	4.582938	1.474468	-0.021100
C	1.768969	-1.208309	0.092295
C	1.008094	1.556893	1.442929
C	1.940330	-1.987569	-0.975807
C	-1.204218	1.592871	0.534708
C	3.167072	-1.960372	-1.834862
C	0.891019	-2.972234	-1.395028
C	-1.734864	1.911607	-0.857973
C	-1.993015	0.385678	0.987193
C	-2.857321	-0.028993	0.052058
C	-2.758601	0.827667	-1.143869
C	-1.750689	-0.219166	2.322175
C	-3.763885	-1.217235	0.087582
C	-3.043814	-2.439649	-0.401701
C	-2.807642	-3.521286	0.328149
H	3.599738	-0.715477	1.132281
H	3.007859	1.381614	2.079385
H	1.532876	0.913538	-1.565164
H	2.309637	2.495918	-1.445091
H	3.140802	1.156030	-2.221479
H	4.669805	2.556508	-0.133003
H	5.050281	1.200455	0.925529
H	5.163568	1.011540	-0.822052
H	0.853601	-1.326093	0.662038
H	-1.325368	2.424584	1.232091
H	3.915931	-1.251388	-1.487895
H	2.913917	-1.705800	-2.867006
H	3.633209	-2.948518	-1.865964
H	1.286115	-3.991314	-1.399554
H	0.549721	-2.767846	-2.413134
H	0.021159	-2.948018	-0.739405
H	-0.948084	1.906715	-1.613046
H	-2.215170	2.890454	-0.904470
H	-0.808313	-0.772297	2.331422
H	-1.670591	0.546774	3.093733
H	-2.535691	-0.919512	2.600981
H	-4.626066	-1.021660	-0.555620
H	-4.145292	-1.386303	1.096580
H	-2.692350	-2.399254	-1.428087
H	-2.277543	-4.372514	-0.077187
H	-3.142157	-3.603321	1.355452

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	1.430058
O1	C10	1.335735
O2	C10	1.203167
O3	C18	1.204270
C4	C8	1.512185
C4	C6	1.517785
C4	C7	1.510011
C4	C5	1.497420
C5	H23	1.088424
C5	C9	1.486798
C5	C6	1.520974
C6	H24	1.083642
C6	C10	1.480359
C7	H25	1.085290
C7	H27	1.091598
C7	H26	1.091338
C8	H29	1.090687
C8	H28	1.091274
C8	H30	1.092226
C9	C11	1.333211
C9	H31	1.084610
C11	C14	1.498788
C11	C13	1.497869
C12	H32	1.092139
C12	C16	1.511376
C12	C15	1.524053
C13	H33	1.088041
C13	H35	1.093016
C13	H34	1.092802
C14	H36	1.092998
C14	H37	1.093068
C14	H38	1.089534
C15	H40	1.091328
C15	H39	1.090496
C15	C18	1.518124
C16	C19	1.485508
C16	C17	1.339199
C17	C18	1.474399
C17	C20	1.495005
C19	H42	1.090129
C19	H41	1.092754
C19	H43	1.088322
C20	H45	1.091848
C20	H44	1.093304
C20	C21	1.500732
C21	H46	1.085646
C21	C22	1.326046
C22	H48	1.083504
C22	H47	1.081615

Total SCF energy

	Value	Units
Total Energy	-965.39812166	Eh
Nuclear Repulsion	1904.81011300	Eh
Electronic Energy	-2870.20823466	Eh
One Electron Energy	-5095.51549839	Eh
Two Electron Energy	2225.30726373	Eh
Potential Energy	-1926.44272495	Eh
Kinetic Energy	961.04460329	Eh
Virial Ratio	2.00452999
Dispersion correction	-0.027467681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16165	-13.29216	0.86948
y	-12.54953	12.05406	-0.49547
z	-4.79779	5.05255	0.25475
μ [Debye]			2.62482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39812166	Eh
Final Single Point Energy	-965.42558934
Nuclear Repulsion	1904.810113	Eh
Dispersion correction	-0.027467681	Eh

Report data

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