Allethrin_RR_CONF154_gas

Title:	Allethrin_RR_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453476
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_RR_CONF154_gas
O	-0.216795	0.443781	-0.307060
O	1.113840	0.202584	-2.087550
O	-3.649317	-2.571480	-1.160292
C	3.089852	1.819476	-0.219302
C	3.486654	0.385677	-0.303049
C	2.055406	0.736048	0.048241
C	3.500649	2.623312	0.991775
C	3.033407	2.637949	-1.486363
C	4.378423	-0.248533	0.701591
C	0.977215	0.434886	-0.914730
C	4.316515	-1.523402	1.088267
C	-1.360481	0.163066	-1.112607
C	5.287571	-2.083590	2.082932
C	3.298947	-2.492458	0.568407
C	-1.579807	-1.318791	-1.388476
C	-2.572599	0.608243	-0.338909
C	-3.496484	-0.364473	-0.245585
C	-3.012073	-1.571861	-0.955700
C	-2.650869	2.006675	0.155242
C	-4.818747	-0.351957	0.360637
C	-5.173141	0.330898	1.450160
C	-6.538749	0.313991	2.047997
H	3.596446	0.012054	-1.318581
H	1.770396	0.624004	1.088140
H	2.814567	3.457455	1.146694
H	3.509383	2.028456	1.904950
H	4.500928	3.040091	0.857437
H	2.758923	2.049374	-2.358216
H	2.317301	3.456504	-1.391339
H	4.012499	3.079963	-1.679779
H	5.161500	0.377384	1.120152
H	-1.288800	0.729916	-2.047096
H	4.768136	-2.486181	2.956082
H	5.857282	-2.910546	1.651926
H	5.996982	-1.333550	2.430217
H	3.789253	-3.353526	0.107631
H	2.685817	-2.886442	1.382986
H	2.633709	-2.055724	-0.173204
H	-0.914765	-1.938868	-0.782591
H	-1.420450	-1.598085	-2.429146
H	-2.148333	2.110563	1.119303
H	-3.683642	2.329223	0.281523
H	-2.153427	2.692290	-0.532355
H	-5.549838	-1.000066	-0.113506
H	-4.431042	0.925899	1.973270
H	-7.221309	-0.317873	1.481132
H	-6.513006	-0.052920	3.076130
H	-6.963581	1.319478	2.086844

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	C10	1.339777
O1	C12	1.426788
O2	C10	1.203386
O3	C18	1.202986
C4	C7	1.510501
C4	C6	1.521668
C4	C8	1.509479
C4	C5	1.490049
C5	C6	1.514805
C5	H23	1.087637
C5	C9	1.485522
C6	H24	1.084055
C6	C10	1.476654
C7	H27	1.091929
C7	H26	1.089871
C7	H25	1.091102
C8	H30	1.091516
C8	H29	1.091728
C8	H28	1.087147
C9	H31	1.086359
C9	C11	1.333657
C11	C13	1.498706
C11	C14	1.498255
C12	C15	1.523190
C12	H32	1.095320
C12	C16	1.505331
C13	H35	1.089234
C13	H34	1.092791
C13	H33	1.092833
C14	H38	1.087780
C14	H36	1.092773
C14	H37	1.093019
C15	H39	1.092645
C15	H40	1.089217
C15	C18	1.517473
C16	C19	1.485235
C16	C17	1.344786
C17	C20	1.454662
C17	C18	1.482128
C19	H42	1.089314
C19	H41	1.092130
C19	H43	1.091012
C20	H44	1.085979
C20	C21	1.333772
C21	C22	1.490832
C21	H45	1.085533
C22	H48	1.092243
C22	H47	1.091945
C22	H46	1.089255

Total SCF energy

	Value	Units
Total Energy	-965.41298408	Eh
Nuclear Repulsion	1779.95499416	Eh
Electronic Energy	-2745.36797824	Eh
One Electron Energy	-4846.03235525	Eh
Two Electron Energy	2100.66437701	Eh
Potential Energy	-1926.46312101	Eh
Kinetic Energy	961.05013693	Eh
Virial Ratio	2.00453967
Dispersion correction	-0.021783147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.25674	-12.74612	0.51062
y	7.52701	-6.19495	1.33206
z	12.22964	-11.10561	1.12403
μ [Debye]			4.61639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41298408	Eh
Final Single Point Energy	-965.43476723
Nuclear Repulsion	1779.95499416	Eh
Dispersion correction	-0.021783147	Eh

Report data

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