Allethrin_RR_CONF19_gas

Title:	Allethrin_RR_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453479
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_CONF19_gas
O	-0.082142	-0.386556	0.096765
O	0.958147	0.425069	-1.717990
O	-4.223242	-2.431691	0.331485
C	2.745344	1.762297	0.511520
C	3.466198	0.642519	-0.156932
C	2.073956	0.401738	0.395631
C	3.143382	2.164978	1.911207
C	2.272593	2.924559	-0.327843
C	4.644135	-0.028748	0.445457
C	0.958120	0.165454	-0.541897
C	5.092193	-1.236463	0.099297
C	-1.259382	-0.709376	-0.646725
C	6.319412	-1.822731	0.727651
C	4.425128	-2.097917	-0.928877
C	-1.891293	-1.979781	-0.105544
C	-2.318158	0.349655	-0.473202
C	-3.506011	-0.168308	-0.096561
C	-3.356921	-1.633370	0.081864
C	-1.984819	1.768408	-0.761448
C	-4.739759	0.573879	0.098072
C	-5.919240	0.078513	0.482162
C	-7.141347	0.912304	0.660754
H	3.482047	0.713738	-1.241203
H	2.008539	-0.155397	1.323068
H	3.427959	1.313960	2.529592
H	3.987939	2.856736	1.887756
H	2.316942	2.671539	2.412115
H	3.056236	3.682493	-0.378274
H	2.025513	2.637873	-1.347058
H	1.391501	3.394996	0.114383
H	5.194841	0.524762	1.199999
H	-1.002944	-0.802980	-1.705732
H	6.756933	-1.158071	1.471524
H	6.095678	-2.774474	1.215899
H	7.083317	-2.032061	-0.025364
H	4.143527	-3.062170	-0.498374
H	3.528098	-1.647806	-1.349533
H	5.108463	-2.316276	-1.753308
H	-1.464776	-2.244289	0.864491
H	-1.774728	-2.844380	-0.758918
H	-2.854392	2.420279	-0.730914
H	-1.517695	1.862301	-1.742910
H	-1.262885	2.149573	-0.035188
H	-4.681262	1.642016	-0.090021
H	-6.021834	-0.980808	0.677253
H	-7.519739	0.837110	1.682545
H	-6.957298	1.964870	0.445842
H	-7.946872	0.569528	0.007671

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	1.429295
O1	C10	1.339683
O2	C10	1.204406
O3	C18	1.204217
C4	C6	1.521615
C4	C7	1.509871
C4	C8	1.509595
C4	C5	1.490088
C5	C6	1.517115
C5	H23	1.086723
C5	C9	1.483579
C6	H24	1.083890
C6	C10	1.476441
C7	H25	1.089778
C7	H27	1.091108
C7	H26	1.091950
C8	H30	1.092336
C8	H28	1.091377
C8	H29	1.087215
C9	C11	1.333851
C9	H31	1.085810
C11	C13	1.498201
C11	C14	1.498072
C12	C16	1.507536
C12	H32	1.093626
C12	C15	1.518591
C13	H34	1.092821
C13	H33	1.089286
C13	H35	1.092887
C14	H38	1.092847
C14	H37	1.088216
C14	H36	1.092893
C15	C18	1.517626
C15	H40	1.089962
C15	H39	1.092176
C16	C19	1.485618
C16	C17	1.349496
C17	C18	1.483398
C17	C20	1.452879
C19	H43	1.092671
C19	H42	1.091003
C19	H41	1.087210
C20	H44	1.086148
C20	C21	1.335698
C21	H45	1.082011
C21	C22	1.490184
C22	H47	1.089934
C22	H46	1.092196
C22	H48	1.092192

Total SCF energy

	Value	Units
Total Energy	-965.41438527	Eh
Nuclear Repulsion	1774.64115928	Eh
Electronic Energy	-2740.05554455	Eh
One Electron Energy	-4835.43987585	Eh
Two Electron Energy	2095.38433130	Eh
Potential Energy	-1926.45248085	Eh
Kinetic Energy	961.03809558	Eh
Virial Ratio	2.00455371
Dispersion correction	-0.021839048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.56762	-14.69116	0.87646
y	8.95342	-8.14493	0.80849
z	3.89132	-3.56130	0.33002
μ [Debye]			3.14480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41438527	Eh
Final Single Point Energy	-965.43622432
Nuclear Repulsion	1774.64115928	Eh
Dispersion correction	-0.021839048	Eh

Report data

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