Allethrin_RS_CONF83_gas

Title:	Allethrin_RS_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453681
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_CONF83_gas
O	-0.327451	0.251457	0.428562
O	0.834873	-1.424094	-0.494844
O	-4.792280	0.446607	1.537733
C	3.076497	0.724849	-0.814505
C	3.341168	0.110496	0.524432
C	1.935753	0.604362	0.177203
C	3.119275	-0.109757	-2.070599
C	3.583995	2.131661	-1.031740
C	3.661629	-1.315561	0.713701
C	0.800845	-0.320751	-0.014202
C	4.548713	-1.812542	1.580367
C	-1.549684	-0.484744	0.359210
C	5.380208	-1.009300	2.534549
C	4.782393	-3.292479	1.660384
C	-2.433312	-0.135676	1.549224
C	-2.351790	-0.080388	-0.855280
C	-3.595894	0.293441	-0.528160
C	-3.770358	0.239584	0.936870
C	-1.751135	-0.155294	-2.212597
C	-4.707425	0.756055	-1.412552
C	-4.693955	2.253193	-1.531942
C	-5.587643	3.058700	-0.976695
H	3.829794	0.776766	1.226328
H	1.648978	1.530078	0.662183
H	2.511010	0.349246	-2.852416
H	4.145775	-0.156657	-2.437838
H	2.767380	-1.127445	-1.937479
H	3.552545	2.725192	-0.117033
H	4.618189	2.115868	-1.380256
H	2.987390	2.651131	-1.783924
H	3.127871	-2.021437	0.091013
H	-1.327299	-1.554197	0.317280
H	5.234536	0.065715	2.454995
H	6.443405	-1.206905	2.375798
H	5.163595	-1.295147	3.567172
H	5.823929	-3.539413	1.438581
H	4.151696	-3.845772	0.966012
H	4.581548	-3.668124	2.667146
H	-2.035343	0.723137	2.093429
H	-2.543630	-0.950316	2.265049
H	-1.296252	-1.131437	-2.385723
H	-2.484229	0.031201	-2.995274
H	-0.954688	0.583879	-2.324748
H	-5.659161	0.427625	-0.990609
H	-4.620451	0.301802	-2.402947
H	-3.865929	2.676077	-2.093190
H	-5.521577	4.133238	-1.078923
H	-6.412574	2.673113	-0.391162

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	1.428515
O1	C10	1.340341
O2	C10	1.203969
O3	C18	1.203420
C4	C6	1.516344
C4	C5	1.496741
C4	C7	1.508698
C4	C8	1.511246
C5	C6	1.529596
C5	H23	1.084126
C5	C9	1.473824
C6	H24	1.083695
C6	C10	1.476647
C7	H26	1.091222
C7	H25	1.091745
C7	H27	1.085007
C8	H29	1.091453
C8	H30	1.091589
C8	H28	1.090852
C9	C11	1.336046
C9	H31	1.082081
C11	C14	1.500407
C11	C13	1.499015
C12	H32	1.093134
C12	C15	1.522754
C12	C16	1.510584
C13	H35	1.093133
C13	H34	1.092995
C13	H33	1.087753
C14	H38	1.093169
C14	H36	1.093147
C14	H37	1.089066
C15	C18	1.517725
C15	H40	1.090052
C15	H39	1.091832
C16	C17	1.339608
C16	C19	1.486172
C17	C20	1.493875
C17	C18	1.476364
C19	H41	1.090755
C19	H42	1.088481
C19	H43	1.092375
C20	H45	1.093066
C20	C21	1.501951
C20	H44	1.091652
C21	H46	1.086028
C21	C22	1.325073
C22	H47	1.081410
C22	H48	1.082607

Total SCF energy

	Value	Units
Total Energy	-965.40382543	Eh
Nuclear Repulsion	1786.41381983	Eh
Electronic Energy	-2751.81764526	Eh
One Electron Energy	-4858.97122501	Eh
Two Electron Energy	2107.15357975	Eh
Potential Energy	-1926.44727595	Eh
Kinetic Energy	961.04345052	Eh
Virial Ratio	2.00453713
Dispersion correction	-0.022163624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24544	-20.87902	1.36642
y	0.60055	-0.33418	0.26637
z	-4.83329	4.26644	-0.56685
μ [Debye]			3.82063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40382543	Eh
Final Single Point Energy	-965.42598905
Nuclear Repulsion	1786.41381983	Eh
Dispersion correction	-0.022163624	Eh

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