Allethrin_CONF200_gas

Title:	Allethrin_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453259
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_CONF200_gas
O	0.569985	-0.344481	0.414946
O	-0.805670	0.577622	1.915742
O	4.014428	2.677048	0.018170
C	-2.817756	-1.510984	0.681190
C	-3.112997	-0.130618	0.177283
C	-1.701591	-0.674046	0.082058
C	-2.876149	-1.758062	2.169134
C	-3.251051	-2.711174	-0.127386
C	-3.883347	0.123431	-1.053463
C	-0.641221	-0.073050	0.917783
C	-4.839275	1.039508	-1.226754
C	1.699648	0.177870	1.115469
C	-5.541075	1.172029	-2.545888
C	-5.310785	1.998757	-0.176196
C	1.967067	1.652872	0.835334
C	2.912132	-0.547905	0.593855
C	3.849995	0.294414	0.143283
C	3.380948	1.688366	0.282196
C	2.967332	-2.031476	0.632900
C	5.179962	-0.035151	-0.441498
C	5.137246	-0.519111	-1.863626
C	4.054420	-0.737927	-2.596365
H	-3.231578	0.603203	0.966649
H	-1.367620	-0.991509	-0.899799
H	-2.628890	-0.877438	2.756667
H	-3.884040	-2.071734	2.446672
H	-2.192569	-2.558731	2.458980
H	-2.665890	-3.588584	0.153146
H	-4.301972	-2.937957	0.059686
H	-3.132187	-2.570967	-1.200736
H	-3.640093	-0.505520	-1.904834
H	1.575918	-0.009885	2.186876
H	-5.408276	2.173272	-2.963231
H	-5.178322	0.453251	-3.279673
H	-6.617966	1.022473	-2.434861
H	-6.370873	1.843015	0.036590
H	-4.773636	1.920009	0.765271
H	-5.214329	3.028964	-0.525741
H	1.877073	2.280748	1.721298
H	1.277659	2.055227	0.090296
H	3.943675	-2.413599	0.342390
H	2.227437	-2.460852	-0.044688
H	2.730699	-2.402638	1.632461
H	5.815660	0.853689	-0.395133
H	5.687118	-0.790339	0.168642
H	6.111799	-0.696823	-2.307636
H	4.136880	-1.084720	-3.617129
H	3.053153	-0.573168	-2.219270

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	1.428188
O1	C10	1.339231
O2	C10	1.202639
O3	C18	1.203536
C4	C5	1.498833
C4	C7	1.509448
C4	C6	1.518305
C4	C8	1.510628
C5	C9	1.474013
C5	H23	1.084276
C5	C6	1.515404
C6	H24	1.084602
C6	C10	1.477842
C7	H26	1.091449
C7	H25	1.087120
C7	H27	1.091954
C8	H28	1.091311
C8	H30	1.088975
C8	H29	1.091266
C9	C11	1.335300
C9	H31	1.086087
C11	C13	1.500067
C11	C14	1.498717
C12	C15	1.524998
C12	H32	1.094748
C12	C16	1.506303
C13	H33	1.092840
C13	H35	1.092881
C13	H34	1.089345
C14	H38	1.092159
C14	H36	1.092392
C14	H37	1.086780
C15	C18	1.518644
C15	H39	1.089614
C15	H40	1.091904
C16	C19	1.485111
C16	C17	1.338695
C17	C18	1.477296
C17	C20	1.489763
C19	H42	1.091299
C19	H41	1.087961
C19	H43	1.092190
C20	H44	1.093754
C20	C21	1.502827
C20	H45	1.095348
C21	H46	1.085578
C21	C22	1.325632
C22	H47	1.081214
C22	H48	1.082535

Total SCF energy

	Value	Units
Total Energy	-965.40719464	Eh
Nuclear Repulsion	1784.17328023	Eh
Electronic Energy	-2749.58047486	Eh
One Electron Energy	-4854.39137190	Eh
Two Electron Energy	2104.81089703	Eh
Potential Energy	-1926.45192838	Eh
Kinetic Energy	961.04473374	Eh
Virial Ratio	2.00453929
Dispersion correction	-0.022090465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.08062	20.37355	-0.70706
y	-10.03784	8.47731	-1.56054
z	-5.81832	5.68025	-0.13807
μ [Debye]			4.36885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40719464	Eh
Final Single Point Energy	-965.4292851
Nuclear Repulsion	1784.17328023	Eh
Dispersion correction	-0.022090465	Eh

Report data

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