Allethrin_RR_CONF116_gas

Title:	Allethrin_RR_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453470
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_CONF116_gas
O	0.124424	0.253530	-0.874096
O	0.761997	2.359289	-1.301245
O	-4.031984	-1.687404	-1.239430
C	3.100565	-0.328298	-1.622451
C	2.782188	-0.581141	-0.186345
C	2.424839	0.756689	-0.799497
C	4.529097	-0.041043	-2.019640
C	2.334431	-1.077774	-2.685741
C	3.839877	-0.667829	0.853819
C	1.038497	1.222329	-1.024912
C	3.705163	-0.275605	2.121256
C	-1.251592	0.545986	-1.130578
C	4.820359	-0.431008	3.109778
C	2.450874	0.335404	2.666261
C	-1.925546	-0.645638	-1.788431
C	-2.003137	0.751317	0.159230
C	-3.089468	-0.043652	0.255042
C	-3.162896	-0.906030	-0.949578
C	-1.524904	1.774469	1.125016
C	-4.043521	-0.061049	1.350462
C	-5.117024	-0.847962	1.462690
C	-6.044821	-0.808654	2.627980
H	1.932783	-1.239642	-0.027118
H	3.074355	1.585474	-0.541682
H	5.080386	-0.970209	-2.179253
H	4.560072	0.524188	-2.952397
H	5.064161	0.537067	-1.266554
H	2.248597	-0.485708	-3.598791
H	2.862730	-1.998473	-2.940169
H	1.331869	-1.356260	-2.369762
H	4.781847	-1.117573	0.553201
H	-1.319837	1.447003	-1.746139
H	4.517105	-1.062742	3.948266
H	5.707748	-0.874367	2.659824
H	5.105017	0.534657	3.534898
H	2.649083	1.328526	3.076907
H	1.665564	0.430331	1.919008
H	2.056938	-0.267035	3.488571
H	-1.285174	-1.529746	-1.756064
H	-2.193103	-0.477749	-2.831684
H	-1.308428	2.714364	0.615694
H	-0.592458	1.454403	1.596421
H	-2.240794	1.971355	1.919307
H	-3.847845	0.639929	2.156894
H	-5.348844	-1.560618	0.682231
H	-5.744110	-0.067832	3.368980
H	-7.063039	-0.575039	2.309146
H	-6.092282	-1.781527	3.122513

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	1.340465
O1	C12	1.429942
O2	C10	1.202285
O3	C18	1.204107
C4	C7	1.510291
C4	C6	1.520216
C4	C5	1.492546
C4	C8	1.509722
C5	H23	1.086492
C5	C9	1.485989
C5	C6	1.514412
C6	H24	1.084078
C6	C10	1.479722
C7	H27	1.089790
C7	H26	1.091092
C7	H25	1.092129
C8	H30	1.087441
C8	H28	1.091591
C8	H29	1.091568
C9	H31	1.086254
C9	C11	1.333561
C11	C14	1.497866
C11	C13	1.498328
C12	C16	1.506846
C12	H32	1.093345
C12	C15	1.518865
C13	H34	1.089259
C13	H33	1.092755
C13	H35	1.092825
C14	H37	1.088168
C14	H36	1.092798
C14	H38	1.092846
C15	H40	1.090023
C15	H39	1.092141
C15	C18	1.517403
C16	C17	1.349545
C16	C19	1.486031
C17	C20	1.452744
C17	C18	1.483306
C19	H41	1.090721
C19	H42	1.092758
C19	H43	1.087272
C20	C21	1.335753
C20	H44	1.086274
C21	C22	1.490051
C21	H45	1.082005
C22	H46	1.090103
C22	H47	1.092245
C22	H48	1.092381

Total SCF energy

	Value	Units
Total Energy	-965.41078234	Eh
Nuclear Repulsion	1811.47935318	Eh
Electronic Energy	-2776.89013552	Eh
One Electron Energy	-4908.92584227	Eh
Two Electron Energy	2132.03570676	Eh
Potential Energy	-1926.45246939	Eh
Kinetic Energy	961.04168705	Eh
Virial Ratio	2.00454621
Dispersion correction	-0.023112848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.60831	-13.66646	0.94185
y	-1.77476	1.78757	0.01281
z	11.86015	-11.07820	0.78195
μ [Debye]			3.11170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41078234	Eh
Final Single Point Energy	-965.43389519
Nuclear Repulsion	1811.47935318	Eh
Dispersion correction	-0.023112848	Eh

Report data

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