Allethrin_RS_CONF51_gas

Title:	Allethrin_RS_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453671
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_CONF51_gas
O	0.340284	1.236283	0.334309
O	0.785039	1.449561	2.518259
O	-3.418311	0.919485	-2.148177
C	3.284121	1.601333	-0.241247
C	3.074062	0.140654	-0.010682
C	2.590434	1.160134	1.029865
C	2.569918	2.340257	-1.347538
C	4.688976	2.122887	-0.031951
C	2.141753	-0.678440	-0.817700
C	1.162553	1.308116	1.384632
C	1.857565	-1.964274	-0.601484
C	-1.072411	1.217305	0.545295
C	2.413559	-2.767813	0.535339
C	0.922206	-2.708257	-1.505368
C	-1.776564	1.876790	-0.633934
C	-1.567986	-0.210097	0.548245
C	-2.455401	-0.436837	-0.429716
C	-2.667043	0.792496	-1.215094
C	-1.072065	-1.178196	1.558365
C	-3.191589	-1.705157	-0.732396
C	-4.319821	-1.931442	0.229329
C	-4.454077	-3.001027	1.001534
H	3.956459	-0.395140	0.325863
H	3.200326	1.220639	1.923736
H	2.476717	3.398035	-1.096320
H	3.157005	2.272704	-2.265165
H	1.574770	1.967542	-1.564723
H	4.676803	3.180338	0.237499
H	5.211934	1.586182	0.760565
H	5.276793	2.017226	-0.945410
H	1.673691	-0.198742	-1.669260
H	-1.306051	1.705152	1.494649
H	3.074059	-3.557816	0.168465
H	1.610802	-3.270236	1.080874
H	2.970930	-2.169924	1.253463
H	1.405041	-3.585240	-1.943899
H	0.554962	-2.084421	-2.319107
H	0.054439	-3.076436	-0.950319
H	-1.071507	2.226801	-1.389391
H	-2.378054	2.737484	-0.338297
H	-0.022788	-1.416221	1.369899
H	-1.120496	-0.753276	2.561637
H	-1.641669	-2.104820	1.549316
H	-2.509583	-2.558736	-0.717323
H	-3.590499	-1.636559	-1.748185
H	-5.064530	-1.143001	0.275958
H	-5.291372	-3.111709	1.676711
H	-3.736164	-3.812660	0.983655

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	1.428490
O1	C10	1.335839
O2	C10	1.203176
O3	C18	1.204647
C4	C6	1.513798
C4	C8	1.513090
C4	C7	1.509958
C4	C5	1.493609
C5	C6	1.534918
C5	H23	1.085800
C5	C9	1.480335
C6	C10	1.478716
C6	H24	1.083806
C7	H26	1.091455
C7	H25	1.091188
C7	H27	1.084622
C8	H28	1.091308
C8	H29	1.090697
C8	H30	1.091375
C9	H31	1.083673
C9	C11	1.334497
C11	C14	1.498470
C11	C13	1.499057
C12	H32	1.092637
C12	C16	1.510986
C12	C15	1.523592
C13	H35	1.088042
C13	H34	1.092912
C13	H33	1.093143
C14	H36	1.092949
C14	H37	1.089133
C14	H38	1.093917
C15	H40	1.090865
C15	H39	1.091022
C15	C18	1.518681
C16	C17	1.339897
C16	C19	1.484418
C17	C18	1.474066
C17	C20	1.497406
C19	H43	1.087733
C19	H41	1.092318
C19	H42	1.090622
C20	H44	1.092683
C20	H45	1.093463
C20	C21	1.499676
C21	H46	1.085544
C21	C22	1.326023
C22	H48	1.083728
C22	H47	1.081285

Total SCF energy

	Value	Units
Total Energy	-965.39901002	Eh
Nuclear Repulsion	1901.54906871	Eh
Electronic Energy	-2866.94807873	Eh
One Electron Energy	-5088.85766238	Eh
Two Electron Energy	2221.90958365	Eh
Potential Energy	-1926.44619325	Eh
Kinetic Energy	961.04718323	Eh
Virial Ratio	2.00452821
Dispersion correction	-0.027269318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.12404	-10.97884	1.14520
y	-11.46741	10.92633	-0.54108
z	-1.28833	1.47770	0.18937
μ [Debye]			3.25520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39901002	Eh
Final Single Point Energy	-965.42627934
Nuclear Repulsion	1901.54906871	Eh
Dispersion correction	-0.027269318	Eh

Report data

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