Phenothrin_RR_CONF165_gas

Title:	Phenothrin_RR_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461526
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_CONF165_gas
O	0.311172	-2.602231	0.359973
O	-0.491087	-0.749964	1.323547
O	3.034195	2.479624	-0.618454
C	-3.232575	-2.275602	1.205424
C	-3.119726	-1.377455	0.022657
C	-1.987462	-2.340643	0.340313
C	-4.130632	-3.487145	1.117660
C	-3.180972	-1.674116	2.588656
C	-3.925318	-1.563264	-1.210672
C	-0.681125	-1.789472	0.747806
C	-3.518372	-1.247907	-2.441375
C	-4.403806	-1.452912	-3.633128
C	-2.167119	-0.674167	-2.741655
C	1.638373	-2.104376	0.506199
C	1.924836	-1.014454	-0.489806
C	2.349284	0.231744	-0.055004
C	1.748875	-1.251150	-1.849358
C	2.588617	1.244520	-0.976193
C	1.997470	-0.238429	-2.761206
C	2.411260	1.012676	-2.332715
C	2.686059	3.029213	0.582248
C	3.672536	3.726602	1.264587
C	1.394143	2.956223	1.089788
C	3.362967	4.359511	2.458300
C	1.102555	3.584425	2.290434
C	2.079930	4.287796	2.979487
H	-2.880666	-0.345912	0.270105
H	-1.920035	-3.212574	-0.299624
H	-4.119458	-3.945320	0.128783
H	-5.163849	-3.220247	1.349025
H	-3.817516	-4.245969	1.836248
H	-4.191414	-1.417541	2.912333
H	-2.576417	-0.772404	2.634903
H	-2.776350	-2.386955	3.309300
H	-4.926569	-1.965850	-1.086032
H	-4.599682	-0.507656	-4.144818
H	-5.362943	-1.891865	-3.361573
H	-3.928767	-2.109853	-4.365855
H	-1.558474	-0.508183	-1.855900
H	-2.261267	0.281649	-3.262611
H	-1.606852	-1.334043	-3.409191
H	2.277226	-2.969896	0.327941
H	1.816593	-1.756945	1.525902
H	2.469707	0.414078	1.005370
H	1.412899	-2.220796	-2.194208
H	1.861462	-0.419193	-3.819343
H	2.599288	1.809946	-3.039600
H	4.672448	3.773354	0.853694
H	0.623440	2.406439	0.564854
H	4.134504	4.904266	2.986232
H	0.097691	3.521916	2.686239
H	1.842421	4.776880	3.914429

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	1.425028
O1	C10	1.340017
O2	C10	1.203399
O3	C18	1.360882
O3	C21	1.365625
C4	C8	1.509231
C4	C7	1.510644
C4	C6	1.517549
C4	C5	1.489410
C5	C9	1.484791
C5	H27	1.087410
C5	C6	1.520085
C6	C10	1.475248
C6	H28	1.083665
C7	H30	1.091926
C7	H31	1.090974
C7	H29	1.089921
C8	H34	1.091415
C8	H32	1.091600
C8	H33	1.086605
C9	C11	1.334048
C9	H35	1.086331
C11	C12	1.498765
C11	C13	1.498409
C12	H36	1.092567
C12	H38	1.092759
C12	H37	1.089204
C13	H39	1.087456
C13	H40	1.092631
C13	H41	1.093133
C14	H43	1.091909
C14	H42	1.090428
C14	C15	1.504000
C15	C16	1.386441
C15	C17	1.391175
C16	C18	1.389815
C16	H44	1.082654
C17	H45	1.082596
C17	C19	1.385233
C18	C20	1.387573
C19	C20	1.385673
C19	H46	1.082048
C20	H47	1.081980
C21	C22	1.387471
C21	C23	1.389954
C22	C24	1.386130
C22	H48	1.082055
C23	H49	1.082498
C23	C25	1.386078
C24	C26	1.386709
C24	H50	1.082007
C25	H51	1.081814
C25	C26	1.387367
C26	H52	1.081541

Total SCF energy

	Value	Units
Total Energy	-1117.84674664	Eh
Nuclear Repulsion	2272.48998528	Eh
Electronic Energy	-3390.33673192	Eh
One Electron Energy	-6033.89037691	Eh
Two Electron Energy	2643.55364499	Eh
Potential Energy	-2230.70945149	Eh
Kinetic Energy	1112.86270485	Eh
Virial Ratio	2.00447858
Dispersion correction	-0.025672678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.17669	25.82600	-0.35069
y	-12.24557	11.67576	-0.56982
z	-4.02020	3.80021	-0.21999
μ [Debye]			1.79025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84674664	Eh
Final Single Point Energy	-1117.87241932
Nuclear Repulsion	2272.48998528	Eh
Dispersion correction	-0.025672678	Eh

Report data

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