Phenothrin_RS_CONF265_gas

Title:	Phenothrin_RS_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417119
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_RS_CONF265_gas
O	-1.139472	1.386249	-1.268618
O	-1.402710	1.345073	0.950819
O	3.920500	0.502228	-1.189415
C	-1.818384	-1.718459	0.522415
C	-3.181212	-1.108335	0.508217
C	-2.080395	-0.530717	-0.382666
C	-1.643471	-3.037009	-0.194902
C	-0.925388	-1.594785	1.731838
C	-3.745654	-0.368872	1.656712
C	-1.518126	0.806879	-0.116802
C	-4.985453	0.120065	1.729126
C	-5.467496	0.810839	2.969705
C	-5.990711	0.053143	0.619637
C	-0.486926	2.644091	-1.160078
C	0.916324	2.514734	-0.634128
C	1.761561	1.538476	-1.146238
C	1.389346	3.385955	0.338335
C	3.063028	1.436157	-0.677774
C	2.698791	3.291983	0.782279
C	3.542288	2.311235	0.284518
C	3.593195	-0.818006	-1.119671
C	2.755591	-1.342314	-0.142055
C	4.178532	-1.654723	-2.062232
C	2.511403	-2.707952	-0.119163
C	3.926529	-3.015881	-2.023331
C	3.088410	-3.551387	-1.055483
H	-3.913527	-1.666187	-0.066432
H	-2.164060	-0.765117	-1.437469
H	-1.858830	-3.870472	0.476540
H	-0.618979	-3.150180	-0.555095
H	-2.307815	-3.127474	-1.055425
H	-1.171453	-2.377247	2.452150
H	-0.994718	-0.636254	2.236638
H	0.117100	-1.731244	1.439834
H	-3.102562	-0.231173	2.517247
H	-4.700869	0.844561	3.742693
H	-6.344282	0.308291	3.387214
H	-5.770893	1.838789	2.754644
H	-6.885114	-0.491686	0.933363
H	-5.610698	-0.417458	-0.284493
H	-6.321368	1.058594	0.346379
H	-1.064552	3.333523	-0.540358
H	-0.476050	3.037072	-2.177787
H	1.409751	0.850319	-1.905794
H	0.728352	4.133726	0.757475
H	3.061385	3.973452	1.540239
H	4.561562	2.218920	0.635266
H	2.301573	-0.699329	0.601007
H	4.829805	-1.231895	-2.815925
H	1.866248	-3.114609	0.649315
H	4.386273	-3.661214	-2.760297
H	2.892232	-4.614495	-1.027817

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	C10	1.343774
O1	C14	1.421184
O2	C10	1.201161
O3	C18	1.367208
O3	C21	1.361988
C4	C5	1.493236
C4	C8	1.508457
C4	C6	1.516098
C4	C7	1.511196
C5	C9	1.477985
C5	H27	1.085221
C5	C6	1.529416
C6	H28	1.083768
C6	C10	1.475125
C7	H30	1.091847
C7	H29	1.091730
C7	H31	1.090888
C8	H32	1.091625
C8	H33	1.085547
C8	H34	1.091178
C9	C11	1.334693
C9	H35	1.083074
C11	C12	1.499523
C11	C13	1.498662
C12	H36	1.089204
C12	H38	1.093152
C12	H37	1.093445
C13	H41	1.093131
C13	H39	1.093261
C13	H40	1.087808
C14	H43	1.091001
C14	C15	1.504150
C14	H42	1.092255
C15	C16	1.389159
C15	C17	1.388690
C16	H44	1.083631
C16	C18	1.386991
C17	C19	1.385844
C17	H45	1.082475
C18	C20	1.386166
C19	C20	1.386045
C19	H46	1.081840
C20	H47	1.081881
C21	C23	1.389653
C21	C22	1.390040
C22	H48	1.082452
C22	C24	1.387487
C23	H49	1.082124
C23	C25	1.384836
C24	H50	1.082660
C24	C26	1.386007
C25	C26	1.387782
C25	H51	1.082099
C26	H52	1.081411

Total SCF energy

	Value	Units
Total Energy	-1117.84411229	Eh
Nuclear Repulsion	2297.56173951	Eh
Electronic Energy	-3415.40585179	Eh
One Electron Energy	-6083.91198781	Eh
Two Electron Energy	2668.50613602	Eh
Potential Energy	-2230.70265520	Eh
Kinetic Energy	1112.85854291	Eh
Virial Ratio	2.00447997
Dispersion correction	-0.026179761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.40651	25.94838	-0.45813
y	-10.27924	10.04316	-0.23608
z	9.94370	-10.23191	-0.28821
μ [Debye]			1.50091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84411229	Eh
Final Single Point Energy	-1117.87029205
Nuclear Repulsion	2297.56173951	Eh
Dispersion correction	-0.026179761	Eh

Report data

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