Phenothrin_RR_CONF289_gas

Title:	Phenothrin_RR_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461573
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_CONF289_gas
O	0.124885	-2.883712	-0.547897
O	-0.493124	-1.805455	1.311760
O	3.530255	1.745850	0.789920
C	-3.226976	-3.267125	0.820250
C	-3.304794	-1.874406	0.294651
C	-2.151004	-2.763283	-0.126525
C	-4.148802	-4.313843	0.239826
C	-2.928051	-3.484482	2.283248
C	-4.335104	-1.460984	-0.692240
C	-0.786112	-2.423302	0.323066
C	-4.131751	-0.670248	-1.747188
C	-5.252663	-0.304058	-2.672907
C	-2.799249	-0.082022	-2.099235
C	1.475201	-2.502687	-0.316590
C	1.719419	-1.052694	-0.634321
C	2.471879	-0.271997	0.229452
C	1.211126	-0.488745	-1.800171
C	2.734225	1.056024	-0.075219
C	1.463010	0.842757	-2.087723
C	2.227110	1.625237	-1.235644
C	3.254506	3.055898	1.058313
C	1.970583	3.480983	1.377798
C	4.312876	3.951924	1.056219
C	1.755451	4.813850	1.689931
C	4.084357	5.281510	1.377766
C	2.806646	5.719882	1.690160
H	-3.017311	-1.110995	1.014182
H	-2.203144	-3.163940	-1.132291
H	-3.723702	-5.310693	0.366994
H	-4.332717	-4.164403	-0.824013
H	-5.115028	-4.301164	0.748552
H	-2.419282	-4.437328	2.441123
H	-3.863418	-3.514838	2.845336
H	-2.308772	-2.699587	2.709162
H	-5.343799	-1.822351	-0.510734
H	-5.026819	-0.602187	-3.699756
H	-5.409629	0.777149	-2.691131
H	-6.192370	-0.774403	-2.386359
H	-2.453445	-0.454903	-3.067190
H	-2.026606	-0.290434	-1.363258
H	-2.875198	1.003523	-2.197133
H	2.058399	-3.140037	-0.982949
H	1.775660	-2.726575	0.709274
H	2.851632	-0.685842	1.155395
H	0.616954	-1.083852	-2.481650
H	1.068078	1.280295	-2.995139
H	2.425694	2.661815	-1.474970
H	1.148529	2.776544	1.388606
H	5.306646	3.602961	0.808130
H	0.756169	5.143665	1.941861
H	4.912309	5.978133	1.376321
H	2.631153	6.758285	1.936222

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	1.421983
O1	C10	1.341816
O2	C10	1.202120
O3	C21	1.365393
O3	C18	1.363081
C4	C8	1.508961
C4	C5	1.490629
C4	C7	1.510720
C4	C6	1.519196
C5	C6	1.516154
C5	H27	1.087735
C5	C9	1.485399
C6	H28	1.083886
C6	C10	1.476702
C7	H29	1.091142
C7	H30	1.089913
C7	H31	1.092042
C8	H34	1.086724
C8	H32	1.091644
C8	H33	1.091685
C9	H35	1.086736
C9	C11	1.333991
C11	C13	1.498502
C11	C12	1.499165
C12	H36	1.092843
C12	H37	1.092693
C12	H38	1.089212
C13	H40	1.087233
C13	H41	1.092593
C13	H39	1.093416
C14	C15	1.504352
C14	H43	1.092153
C14	H42	1.091040
C15	C16	1.386286
C15	C17	1.391261
C16	C18	1.387548
C16	H44	1.082982
C17	C19	1.385290
C17	H45	1.082408
C18	C20	1.388436
C19	C20	1.386421
C19	H46	1.082042
C20	H47	1.082223
C21	C22	1.389686
C21	C23	1.386728
C22	C24	1.385728
C22	H48	1.082647
C23	H49	1.082082
C23	C25	1.386871
C24	C26	1.387770
C24	H50	1.082040
C25	H51	1.082031
C25	C26	1.386472
C26	H52	1.081492

Total SCF energy

	Value	Units
Total Energy	-1117.84654036	Eh
Nuclear Repulsion	2221.42574568	Eh
Electronic Energy	-3339.27228604	Eh
One Electron Energy	-5931.67247877	Eh
Two Electron Energy	2592.40019273	Eh
Potential Energy	-2230.70423525	Eh
Kinetic Energy	1112.85769489	Eh
Virial Ratio	2.00448291
Dispersion correction	-0.024906320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.85536	28.39263	-0.46273
y	-9.77743	9.81763	0.04019
z	-6.35794	5.63492	-0.72301
μ [Debye]			2.18430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84654036	Eh
Final Single Point Energy	-1117.87144668
Nuclear Repulsion	2221.42574568	Eh
Dispersion correction	-0.024906320	Eh

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