Allethrin_RS_CONF115_gas

Title:	Allethrin_RS_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453620
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_CONF115_gas
O	-0.095478	0.611324	0.479445
O	1.043292	-0.885687	-0.741377
O	-4.489164	0.649977	1.807351
C	3.321142	1.222130	-0.735501
C	3.542292	0.374068	0.468388
C	2.165978	0.999438	0.221614
C	3.315538	0.620908	-2.119693
C	3.905709	2.615914	-0.705136
C	3.765724	-1.089453	0.398964
C	1.019012	0.125869	-0.091508
C	3.648976	-1.923334	1.432383
C	-1.306724	-0.135990	0.368394
C	3.207214	-1.491684	2.797026
C	3.930011	-3.387467	1.287372
C	-2.143234	0.041407	1.629240
C	-2.175036	0.388874	-0.750514
C	-3.405793	0.703669	-0.324192
C	-3.506167	0.488807	1.131425
C	-1.659263	0.465770	-2.141049
C	-4.566834	1.182082	-1.126860
C	-5.299595	0.108742	-1.880748
C	-4.985721	-1.177537	-1.938819
H	4.072165	0.866532	1.279237
H	1.913626	1.842828	0.853840
H	4.336365	0.582169	-2.504601
H	2.900623	-0.381299	-2.159389
H	2.733827	1.245304	-2.800256
H	4.938555	2.604704	-1.057696
H	3.341425	3.292477	-1.349217
H	3.906071	3.039096	0.300297
H	4.065498	-1.498642	-0.559279
H	-1.067004	-1.186643	0.182988
H	3.969309	-1.717164	3.546352
H	2.309504	-2.037575	3.096303
H	2.979061	-0.429849	2.859150
H	3.036084	-3.978233	1.502741
H	4.698707	-3.715636	1.991493
H	4.263392	-3.642251	0.282389
H	-1.722737	0.812082	2.278007
H	-2.228940	-0.868430	2.224040
H	-0.861114	1.207445	-2.218278
H	-1.226235	-0.487624	-2.446266
H	-2.440234	0.731800	-2.850096
H	-4.246931	1.952018	-1.836712
H	-5.276298	1.678183	-0.458372
H	-6.174823	0.456497	-2.420716
H	-5.586065	-1.871029	-2.510972
H	-4.130449	-1.590837	-1.420309

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	1.427560
O1	C10	1.343035
O2	C10	1.202566
O3	C18	1.203800
C4	C8	1.511712
C4	C6	1.516596
C4	C5	1.489116
C4	C7	1.509134
C5	C6	1.531739
C5	H23	1.086629
C5	C9	1.482105
C6	H24	1.083835
C6	C10	1.475364
C7	H26	1.085426
C7	H27	1.091524
C7	H25	1.091670
C8	H30	1.090861
C8	H29	1.091327
C8	H28	1.091419
C9	C11	1.333020
C9	H31	1.084218
C11	C14	1.497897
C11	C13	1.497907
C12	H32	1.093487
C12	C15	1.523467
C12	C16	1.510431
C13	H33	1.092300
C13	H35	1.087845
C13	H34	1.092450
C14	H36	1.092929
C14	H38	1.089059
C14	H37	1.092875
C15	H40	1.090383
C15	H39	1.091630
C15	C18	1.518411
C16	C19	1.485100
C16	C17	1.340003
C17	C18	1.474809
C17	C20	1.490359
C19	H43	1.087858
C19	H41	1.092286
C19	H42	1.090702
C20	H45	1.093769
C20	H44	1.095002
C20	C21	1.502446
C21	H46	1.085598
C21	C22	1.325293
C22	H48	1.082201
C22	H47	1.081066

Total SCF energy

	Value	Units
Total Energy	-965.40212811	Eh
Nuclear Repulsion	1821.68648593	Eh
Electronic Energy	-2787.08861404	Eh
One Electron Energy	-4929.60157269	Eh
Two Electron Energy	2142.51295865	Eh
Potential Energy	-1926.44968538	Eh
Kinetic Energy	961.04755727	Eh
Virial Ratio	2.00453107
Dispersion correction	-0.023502893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.68664	-16.49174	1.19490
y	-3.25914	3.59801	0.33887
z	-5.26476	4.72108	-0.54368
μ [Debye]			3.44619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40212811	Eh
Final Single Point Energy	-965.425631
Nuclear Repulsion	1821.68648593	Eh
Dispersion correction	-0.023502893	Eh

Report data

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