Allethrin_RR_CONF73_gas

Title:	Allethrin_RR_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453490
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_CONF73_gas
O	-0.280353	-0.568774	0.213096
O	0.716045	0.311085	-1.593679
O	-4.356748	-2.616826	0.672356
C	2.669206	1.466543	0.572005
C	3.291225	0.281567	-0.102456
C	1.898259	0.161592	0.479647
C	3.136637	1.861289	1.952587
C	2.279403	2.654415	-0.274225
C	4.394744	-0.493113	0.497621
C	0.748997	-0.006038	-0.433335
C	5.548175	-0.823163	-0.087660
C	-1.478732	-0.852828	-0.508457
C	6.578821	-1.628111	0.646578
C	5.935260	-0.443632	-1.484555
C	-2.076998	-2.166652	-0.025362
C	-2.538489	0.188325	-0.232562
C	-3.699465	-0.373597	0.151156
C	-3.515748	-1.833225	0.316804
C	-2.235810	1.629781	-0.421052
C	-4.992023	0.234500	0.434852
C	-5.538078	1.248791	-0.235683
C	-6.879115	1.829549	0.059262
H	3.296533	0.348603	-1.184822
H	1.808197	-0.382944	1.413208
H	3.362633	1.006336	2.587958
H	4.041258	2.468137	1.887074
H	2.373168	2.453853	2.459481
H	1.995116	2.382204	-1.287478
H	1.444565	3.196490	0.176125
H	3.121086	3.346359	-0.337849
H	4.240113	-0.830189	1.518477
H	-1.258251	-0.874673	-1.579241
H	7.521351	-1.080638	0.725790
H	6.256546	-1.887730	1.654237
H	6.802964	-2.557624	0.117108
H	5.181414	0.142310	-2.004546
H	6.858483	0.140266	-1.479751
H	6.135924	-1.334406	-2.084437
H	-1.564133	-2.528459	0.867612
H	-2.033322	-2.963936	-0.767858
H	-1.300044	1.901106	0.069768
H	-3.023379	2.262585	-0.017712
H	-2.109774	1.867642	-1.480034
H	-5.562748	-0.235023	1.230360
H	-5.006133	1.676976	-1.079861
H	-7.348088	1.349287	0.917175
H	-6.809544	2.899418	0.267415
H	-7.549263	1.721104	-0.796117

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	1.427388
O1	C10	1.339443
O2	C10	1.203350
O3	C18	1.203216
C4	C6	1.518482
C4	C7	1.510074
C4	C8	1.509666
C4	C5	1.498657
C5	C6	1.514461
C5	H23	1.084453
C5	C9	1.475797
C6	H24	1.084512
C6	C10	1.477308
C7	H26	1.091282
C7	H25	1.088905
C7	H27	1.091310
C8	H29	1.092527
C8	H30	1.091451
C8	H28	1.087014
C9	H31	1.086130
C9	C11	1.334874
C11	C14	1.498397
C11	C13	1.499759
C12	H32	1.093466
C12	C15	1.522313
C12	C16	1.511027
C13	H34	1.089330
C13	H33	1.092870
C13	H35	1.092965
C14	H36	1.087199
C14	H38	1.092521
C14	H37	1.092383
C15	H40	1.090353
C15	C18	1.515999
C15	H39	1.091484
C16	C17	1.345682
C16	C19	1.484904
C17	C20	1.456356
C17	C18	1.480441
C19	H43	1.092660
C19	H42	1.087837
C19	H41	1.090953
C20	C21	1.332884
C20	H44	1.085823
C21	C22	1.490856
C21	H45	1.085792
C22	H47	1.092148
C22	H46	1.089313
C22	H48	1.092031

Total SCF energy

	Value	Units
Total Energy	-965.41314875	Eh
Nuclear Repulsion	1759.02190865	Eh
Electronic Energy	-2724.43505740	Eh
One Electron Energy	-4804.10829056	Eh
Two Electron Energy	2079.67323317	Eh
Potential Energy	-1926.46202404	Eh
Kinetic Energy	961.04887529	Eh
Virial Ratio	2.00454116
Dispersion correction	-0.021333318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.47259	-18.46291	1.00967
y	13.23555	-12.13768	1.09787
z	1.17371	-1.10546	0.06824
μ [Debye]			3.79522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41314875	Eh
Final Single Point Energy	-965.43448207
Nuclear Repulsion	1759.02190865	Eh
Dispersion correction	-0.021333318	Eh

Report data

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