Phenothrin_RR_CONF460_gas

Title:	Phenothrin_RR_CONF460_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461616
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF460_gas
O	-0.801849	-0.024119	1.064525
O	-0.838051	-2.249919	1.306566
O	3.730263	1.838582	-1.353337
C	-2.862436	-2.051975	-1.085822
C	-3.597975	-2.261637	0.203926
C	-2.584107	-1.147613	0.101159
C	-3.595448	-1.412882	-2.239925
C	-1.851270	-3.083863	-1.522118
C	-5.031199	-1.926701	0.370201
C	-1.329034	-1.237791	0.877803
C	-6.027894	-2.804846	0.493354
C	-7.442152	-2.349900	0.694042
C	-5.841249	-4.290896	0.448435
C	0.419622	0.063993	1.801094
C	1.620151	-0.123747	0.916799
C	2.118865	0.962383	0.207417
C	2.228623	-1.367642	0.786335
C	3.226947	0.807920	-0.614518
C	3.326375	-1.514542	-0.047041
C	3.835723	-0.431297	-0.745512
C	3.832475	3.081433	-0.801030
C	3.544590	4.166569	-1.616390
C	4.257007	3.277988	0.508070
C	3.682358	5.453083	-1.118363
C	4.381651	4.569578	0.995012
C	4.094603	5.661874	0.189237
H	-3.245350	-3.112138	0.779044
H	-2.978282	-0.141111	0.008082
H	-4.291950	-0.639014	-1.919582
H	-4.171938	-2.162084	-2.785451
H	-2.890970	-0.958470	-2.938599
H	-2.342588	-3.836170	-2.142114
H	-1.380861	-3.595330	-0.686481
H	-1.061627	-2.628118	-2.122625
H	-5.281058	-0.870022	0.404919
H	-8.093448	-2.723943	-0.099864
H	-7.525203	-1.263884	0.712403
H	-7.847909	-2.731698	1.634390
H	-6.472326	-4.731333	-0.327249
H	-6.144494	-4.751302	1.392052
H	-4.815402	-4.589207	0.243628
H	0.425063	-0.653230	2.623095
H	0.414965	1.067581	2.226410
H	1.643417	1.931998	0.300043
H	1.836673	-2.217236	1.327970
H	3.799719	-2.482162	-0.147649
H	4.698672	-0.537940	-1.389501
H	3.218930	3.996144	-2.634120
H	4.492365	2.432330	1.141262
H	3.457000	6.296494	-1.757568
H	4.713515	4.720260	2.013859
H	4.195778	6.666629	0.576195

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	1.429087
O1	C10	1.336334
O2	C10	1.203871
O3	C21	1.363880
O3	C18	1.364348
C4	C5	1.499475
C4	C6	1.517979
C4	C7	1.509205
C4	C8	1.509173
C5	C6	1.509814
C5	C9	1.481202
C5	H27	1.085568
C6	C10	1.478687
C6	H28	1.084935
C7	H29	1.089315
C7	H30	1.091441
C7	H31	1.091295
C8	H34	1.091718
C8	H33	1.086818
C8	H32	1.091675
C9	H35	1.086373
C9	C11	1.334056
C11	C13	1.498399
C11	C12	1.499125
C12	H38	1.093006
C12	H36	1.092878
C12	H37	1.089342
C13	H41	1.087795
C13	H40	1.092861
C13	H39	1.092670
C14	H42	1.090928
C14	H43	1.090002
C14	C15	1.502829
C15	C17	1.390875
C15	C16	1.389826
C16	C18	1.388266
C16	H44	1.083874
C17	H45	1.081112
C17	C19	1.386057
C18	C20	1.386876
C19	H46	1.081880
C19	C20	1.385899
C20	H47	1.082024
C21	C22	1.387519
C21	C23	1.390181
C22	C24	1.386409
C22	H48	1.082069
C23	C25	1.385949
C23	H49	1.082341
C24	C26	1.386852
C24	H50	1.081994
C25	H51	1.082076
C25	C26	1.387365
C26	H52	1.081437

Total SCF energy

	Value	Units
Total Energy	-1117.84789869	Eh
Nuclear Repulsion	2161.50547146	Eh
Electronic Energy	-3279.35337015	Eh
One Electron Energy	-5811.77856155	Eh
Two Electron Energy	2532.42519139	Eh
Potential Energy	-2230.70632621	Eh
Kinetic Energy	1112.85842752	Eh
Virial Ratio	2.00448347
Dispersion correction	-0.023090739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.57923	33.17239	-0.40684
y	-16.42806	16.79357	0.36550
z	-3.21329	3.22470	0.01141
μ [Debye]			1.39044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84789869	Eh
Final Single Point Energy	-1117.87098943
Nuclear Repulsion	2161.50547146	Eh
Dispersion correction	-0.023090739	Eh

Report data

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