Phenothrin_RR_CONF121_gas

Title:	Phenothrin_RR_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417674
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF121_gas
O	0.444532	-1.964687	-1.462901
O	0.011257	-3.223573	0.336045
O	2.023287	2.200529	1.000311
C	-2.995486	-2.779960	-0.490830
C	-2.603831	-1.794517	0.553408
C	-1.739278	-1.952225	-0.690892
C	-4.132967	-2.448044	-1.427661
C	-2.902776	-4.251313	-0.168541
C	-3.319372	-0.519140	0.797776
C	-0.370395	-2.475030	-0.523504
C	-2.790366	0.526686	1.435856
C	-3.572048	1.785226	1.658452
C	-1.388711	0.546680	1.963009
C	1.836938	-2.166166	-1.280101
C	2.410714	-1.231971	-0.247035
C	1.916575	0.062477	-0.123912
C	3.464851	-1.645441	0.556223
C	2.489658	0.936230	0.790497
C	4.029088	-0.764904	1.466841
C	3.551707	0.528683	1.586626
C	1.463827	2.924382	-0.010205
C	1.994559	2.951530	-1.294498
C	0.358339	3.701540	0.307687
C	1.397492	3.747010	-2.259898
C	-0.222472	4.500140	-0.665187
C	0.288323	4.522446	-1.954071
H	-2.154386	-2.246308	1.433563
H	-1.825859	-1.160213	-1.425683
H	-4.041266	-3.015804	-2.354834
H	-4.164953	-1.391418	-1.692973
H	-5.092612	-2.706731	-0.975421
H	-2.106691	-4.478847	0.535682
H	-2.730281	-4.839080	-1.072192
H	-3.844326	-4.589025	0.268936
H	-4.342589	-0.444512	0.441764
H	-3.068928	2.639994	1.198126
H	-3.660580	2.011747	2.724059
H	-4.577772	1.724300	1.244022
H	-0.850327	-0.386217	1.809230
H	-1.378534	0.765235	3.034059
H	-0.810695	1.338468	1.480669
H	2.279465	-1.961619	-2.256691
H	2.058887	-3.203832	-1.023011
H	1.081637	0.384675	-0.733292
H	3.837493	-2.659206	0.481391
H	4.847659	-1.090376	2.094994
H	3.984575	1.220387	2.296950
H	2.866219	2.359521	-1.541413
H	-0.033064	3.682950	1.316657
H	1.811267	3.763530	-3.259535
H	-1.082831	5.105187	-0.410997
H	-0.169962	5.142236	-2.712648

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	C14	1.418733
O1	C10	1.344255
O2	C10	1.201998
O3	C21	1.363122
O3	C18	1.363809
C4	C5	1.488262
C4	C8	1.509087
C4	C6	1.517639
C4	C7	1.510524
C5	H27	1.086641
C5	C6	1.523354
C5	C9	1.482667
C6	H28	1.083834
C6	C10	1.474851
C7	H29	1.091059
C7	H30	1.089895
C7	H31	1.091952
C8	H34	1.091766
C8	H32	1.086947
C8	H33	1.091700
C9	H35	1.085950
C9	C11	1.334446
C11	C13	1.497640
C11	C12	1.498165
C12	H37	1.093009
C12	H36	1.093462
C12	H38	1.089470
C13	H41	1.092558
C13	H40	1.093169
C13	H39	1.088027
C14	H43	1.091837
C14	C15	1.506375
C14	H42	1.091512
C15	C16	1.391017
C15	C17	1.388303
C16	H44	1.082717
C16	C18	1.388529
C17	H45	1.082673
C17	C19	1.386699
C18	C20	1.388475
C19	C20	1.384055
C19	H46	1.081927
C20	H47	1.081845
C21	C23	1.388212
C21	C22	1.389900
C22	H48	1.082235
C22	C24	1.386100
C23	C25	1.386213
C23	H49	1.082387
C24	H50	1.082015
C24	C26	1.387475
C25	C26	1.386590
C25	H51	1.082087
C26	H52	1.081482

Total SCF energy

	Value	Units
Total Energy	-1117.84623276	Eh
Nuclear Repulsion	2323.95877804	Eh
Electronic Energy	-3441.80501080	Eh
One Electron Energy	-6136.59537706	Eh
Two Electron Energy	2694.79036626	Eh
Potential Energy	-2230.69568655	Eh
Kinetic Energy	1112.84945379	Eh
Virial Ratio	2.00449008
Dispersion correction	-0.027136991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.13678	21.99404	-0.14274
y	-4.15292	4.61152	0.45859
z	0.93834	-1.55790	-0.61955
μ [Debye]			1.99257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84623276	Eh
Final Single Point Energy	-1117.87336975
Nuclear Repulsion	2323.95877804	Eh
Dispersion correction	-0.027136991	Eh

Report data

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