Allethrin_RS_CONF196_gas

Title:	Allethrin_RS_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453646
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_CONF196_gas
O	-0.020012	0.931933	0.772139
O	1.097639	2.384475	-0.501642
O	-2.723690	-1.088320	-2.041525
C	3.700209	1.094115	0.522864
C	3.018795	-0.168673	0.091402
C	2.278959	0.863663	0.947397
C	4.087974	2.152890	-0.482143
C	4.718593	0.952581	1.632234
C	2.588567	-0.419687	-1.306934
C	1.102838	1.510880	0.321171
C	1.682746	-1.334806	-1.661859
C	-1.244326	1.323419	0.145581
C	0.966632	-2.209448	-0.676565
C	1.322572	-1.567970	-3.097899
C	-1.379219	0.787943	-1.276217
C	-2.341495	0.640124	0.923774
C	-3.000438	-0.258522	0.181500
C	-2.418403	-0.308582	-1.173789
C	-2.556733	0.971471	2.354566
C	-4.101297	-1.181001	0.599302
C	-3.557611	-2.375368	1.326840
C	-3.899634	-2.731089	2.557252
H	3.302490	-1.060598	0.642735
H	2.114861	0.571636	1.979652
H	4.146933	3.129148	0.000451
H	5.077054	1.922818	-0.882935
H	3.398478	2.250007	-1.313902
H	4.826560	1.888446	2.183315
H	4.439629	0.177607	2.347905
H	5.696816	0.689547	1.226266
H	3.058549	0.170200	-2.086761
H	-1.342024	2.412390	0.190167
H	-0.101909	-2.246486	-0.899675
H	1.079364	-1.876083	0.352798
H	1.329215	-3.238862	-0.742251
H	1.563201	-2.590731	-3.399301
H	1.847752	-0.888997	-3.768496
H	0.248076	-1.445414	-3.258073
H	-0.442310	0.414434	-1.689796
H	-1.735475	1.559881	-1.961147
H	-1.692491	0.668782	2.948544
H	-2.671533	2.048932	2.490431
H	-3.432602	0.475590	2.767056
H	-4.634277	-1.513454	-0.295751
H	-4.826563	-0.659411	1.227874
H	-2.832117	-2.969816	0.779888
H	-3.478004	-3.606492	3.031992
H	-4.625369	-2.170001	3.133884

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	1.429958
O1	C10	1.341396
O2	C10	1.200090
O3	C18	1.205884
C4	C8	1.512561
C4	C6	1.501096
C4	C7	1.510432
C4	C5	1.498372
C5	C9	1.484401
C5	H23	1.086269
C5	C6	1.531601
C6	H24	1.085246
C6	C10	1.481320
C7	H25	1.090620
C7	H26	1.091717
C7	H27	1.084739
C8	H28	1.091417
C8	H30	1.091292
C8	H29	1.091142
C9	C11	1.335637
C9	H31	1.084887
C11	C13	1.499541
C11	C14	1.498767
C12	H32	1.094253
C12	C15	1.525267
C12	C16	1.508727
C13	H34	1.087855
C13	H35	1.093377
C13	H33	1.092213
C14	H36	1.093062
C14	H37	1.089274
C14	H38	1.093260
C15	H40	1.091758
C15	H39	1.090117
C15	C18	1.514187
C16	C17	1.338933
C16	C19	1.484346
C17	C18	1.475832
C17	C20	1.495800
C19	H41	1.091487
C19	H42	1.092044
C19	H43	1.087747
C20	H44	1.093486
C20	H45	1.092323
C20	C21	1.500473
C21	H46	1.085756
C21	C22	1.325681
C22	H47	1.081425
C22	H48	1.083520

Total SCF energy

	Value	Units
Total Energy	-965.40079237	Eh
Nuclear Repulsion	1893.15206888	Eh
Electronic Energy	-2858.55286125	Eh
One Electron Energy	-5072.56513123	Eh
Two Electron Energy	2214.01226999	Eh
Potential Energy	-1926.44717803	Eh
Kinetic Energy	961.04638566	Eh
Virial Ratio	2.00453090
Dispersion correction	-0.026710836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.00001	-9.78452	0.21549
y	-5.69944	5.84071	0.14127
z	4.67951	-3.35444	1.32507
μ [Debye]			3.43114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40079237	Eh
Final Single Point Energy	-965.42750321
Nuclear Repulsion	1893.15206888	Eh
Dispersion correction	-0.026710836	Eh

Report data

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