Phenothrin_RR_CONF476_gas

Title:	Phenothrin_RR_CONF476_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417562
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_CONF476_gas
O	-0.021598	-1.796715	-1.714032
O	-0.997856	0.058531	-0.929570
O	3.052861	1.720659	1.435775
C	-2.425422	-2.053581	0.907092
C	-3.364456	-1.550390	-0.149296
C	-2.009979	-2.074436	-0.554398
C	-2.695881	-3.398586	1.536987
C	-1.811491	-1.063342	1.866720
C	-4.583418	-2.292852	-0.542266
C	-0.987424	-1.136977	-1.065876
C	-5.839410	-1.912445	-0.302307
C	-7.001565	-2.736019	-0.769617
C	-6.204995	-0.660138	0.434900
C	1.112360	-1.040716	-2.142851
C	2.074194	-0.828610	-1.007629
C	2.133187	0.394725	-0.353374
C	2.878247	-1.880232	-0.578192
C	2.999741	0.562361	0.720031
C	3.732795	-1.705581	0.497019
C	3.803323	-0.483572	1.147739
C	3.012314	2.927293	0.802184
C	3.699644	3.170402	-0.380673
C	2.300240	3.943779	1.422668
C	3.665190	4.439856	-0.936675
C	2.282692	5.210231	0.860347
C	2.961606	5.464931	-0.321757
H	-3.438494	-0.468509	-0.195298
H	-1.980592	-3.060562	-1.006036
H	-1.782095	-3.810214	1.968642
H	-3.085169	-4.126972	0.826780
H	-3.430296	-3.301741	2.338520
H	-1.694880	-0.071409	1.437640
H	-0.827979	-1.400176	2.200699
H	-2.446016	-0.972741	2.750627
H	-4.431423	-3.225010	-1.078630
H	-7.640992	-2.164866	-1.447424
H	-7.632090	-3.040732	0.069497
H	-6.681866	-3.636260	-1.292867
H	-6.798483	0.005360	-0.196499
H	-5.341546	-0.102608	0.790293
H	-6.823650	-0.894443	1.304432
H	0.803865	-0.091568	-2.583587
H	1.569559	-1.646758	-2.924872
H	1.486145	1.204194	-0.666818
H	2.832231	-2.836825	-1.083691
H	4.359700	-2.522467	0.829047
H	4.470969	-0.336176	1.986349
H	4.262322	2.380759	-0.861802
H	1.769718	3.736565	2.342617
H	4.202817	4.628416	-1.856491
H	1.727587	6.000016	1.349049
H	2.943740	6.453352	-0.760117

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	1.428734
O1	C10	1.337229
O2	C10	1.203299
O3	C21	1.363469
O3	C18	1.362632
C4	C7	1.509621
C4	C6	1.519533
C4	C8	1.509427
C4	C5	1.500314
C5	H27	1.085387
C5	C9	1.480386
C5	C6	1.507760
C6	H28	1.085028
C6	C10	1.478532
C7	H29	1.091223
C7	H31	1.091421
C7	H30	1.089259
C8	H32	1.087032
C8	H33	1.091923
C8	H34	1.091843
C9	C11	1.334094
C9	H35	1.086143
C11	C13	1.498466
C11	C12	1.499085
C12	H36	1.092934
C12	H38	1.089235
C12	H37	1.092943
C13	H40	1.087515
C13	H39	1.092603
C13	H41	1.092574
C14	C15	1.502945
C14	H42	1.091008
C14	H43	1.089897
C15	C16	1.388553
C15	C17	1.391699
C16	H44	1.082659
C16	C18	1.389682
C17	H45	1.082921
C17	C19	1.384498
C18	C20	1.386598
C19	C20	1.386260
C19	H46	1.081922
C20	H47	1.082009
C21	C23	1.387549
C21	C22	1.389487
C22	H48	1.082418
C22	C24	1.386304
C23	C25	1.385790
C23	H49	1.081988
C24	C26	1.387059
C24	H50	1.081970
C25	H51	1.082003
C25	C26	1.386783
C26	H52	1.081413

Total SCF energy

	Value	Units
Total Energy	-1117.84782760	Eh
Nuclear Repulsion	2207.07980337	Eh
Electronic Energy	-3324.92763098	Eh
One Electron Energy	-5903.11080887	Eh
Two Electron Energy	2578.18317790	Eh
Potential Energy	-2230.71180137	Eh
Kinetic Energy	1112.86397377	Eh
Virial Ratio	2.00447840
Dispersion correction	-0.023640181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.18060	31.05840	-0.12220
y	-12.61034	12.11681	-0.49352
z	4.09594	-4.25011	-0.15416
μ [Debye]			1.35042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8478276	Eh
Final Single Point Energy	-1117.87146778
Nuclear Repulsion	2207.07980337	Eh
Dispersion correction	-0.023640181	Eh

Report data

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