Phenothrin_RR_CONF682_gas

Title:	Phenothrin_RR_CONF682_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410711
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_CONF682_gas
O	-0.149371	-1.203365	-1.332052
O	-0.300674	-2.941420	0.068863
O	2.755099	2.780112	0.852686
C	-3.335043	-2.806156	-0.667144
C	-3.108864	-2.109209	0.639426
C	-2.267924	-1.730964	-0.555463
C	-4.556008	-2.433377	-1.472877
C	-2.961062	-4.262030	-0.795494
C	-4.079092	-1.131469	1.193732
C	-0.823676	-2.049440	-0.546952
C	-5.069989	-1.438503	2.031375
C	-5.998142	-0.389883	2.564952
C	-5.335499	-2.833559	2.509346
C	1.273021	-1.332827	-1.372883
C	1.926764	-0.629743	-0.216248
C	2.051916	0.754600	-0.243662
C	2.386047	-1.339264	0.887337
C	2.644958	1.420268	0.819876
C	2.970042	-0.664580	1.948463
C	3.107801	0.713597	1.920354
C	3.122016	3.454700	-0.274896
C	4.136968	3.002976	-1.110017
C	2.475711	4.653000	-0.540720
C	4.494666	3.759060	-2.215222
C	2.849621	5.402967	-1.645148
C	3.854833	4.958762	-2.490472
H	-2.571251	-2.702722	1.374060
H	-2.513669	-0.791596	-1.039174
H	-4.416189	-2.688258	-2.524823
H	-4.790062	-1.371205	-1.413186
H	-5.430211	-2.977816	-1.110194
H	-2.132663	-4.545943	-0.151942
H	-2.687604	-4.506627	-1.823864
H	-3.820138	-4.882105	-0.530644
H	-3.956921	-0.093659	0.897458
H	-7.034497	-0.609133	2.296178
H	-5.756001	0.602642	2.187098
H	-5.961794	-0.350532	3.656540
H	-5.208627	-2.904568	3.592637
H	-4.683615	-3.572233	2.046955
H	-6.367870	-3.124008	2.299410
H	1.565097	-0.869647	-2.315429
H	1.564526	-2.383649	-1.405508
H	1.686564	1.313343	-1.097577
H	2.273790	-2.414120	0.920311
H	3.327264	-1.217081	2.807337
H	3.567509	1.245643	2.742933
H	4.648003	2.072698	-0.897818
H	1.689084	4.991695	0.120221
H	5.287212	3.407002	-2.862142
H	2.343609	6.337417	-1.848195
H	4.141364	5.543888	-3.353638

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	1.428855
O1	C10	1.336754
O2	C10	1.203490
O3	C18	1.364692
O3	C21	1.364235
C4	C7	1.509611
C4	C8	1.508610
C4	C5	1.498004
C4	C6	1.518965
C5	C9	1.484780
C5	C6	1.509307
C5	H27	1.086726
C6	H28	1.084795
C6	C10	1.478970
C7	H30	1.089290
C7	H31	1.091872
C7	H29	1.091377
C8	H32	1.086743
C8	H33	1.091857
C8	H34	1.092085
C9	C11	1.333339
C9	H35	1.086165
C11	C12	1.498591
C11	C13	1.498377
C12	H38	1.092902
C12	H36	1.092859
C12	H37	1.089271
C13	H40	1.088300
C13	H39	1.093004
C13	H41	1.092805
C14	H42	1.090063
C14	H43	1.090993
C14	C15	1.503167
C15	C17	1.390058
C15	C16	1.390259
C16	C18	1.387777
C16	H44	1.083903
C17	C19	1.386448
C17	H45	1.081205
C18	C20	1.387321
C19	C20	1.385330
C19	H46	1.081910
C20	H47	1.082146
C21	C22	1.389823
C21	C23	1.387190
C22	H48	1.082406
C22	C24	1.386034
C23	H49	1.081822
C23	C25	1.386370
C24	H50	1.081933
C24	C26	1.387240
C25	H51	1.081884
C25	C26	1.386485
C26	H52	1.081447

Total SCF energy

	Value	Units
Total Energy	-1117.84736181	Eh
Nuclear Repulsion	2173.65537824	Eh
Electronic Energy	-3291.50274005	Eh
One Electron Energy	-5836.15643580	Eh
Two Electron Energy	2544.65369575	Eh
Potential Energy	-2230.70947003	Eh
Kinetic Energy	1112.86210822	Eh
Virial Ratio	2.00447967
Dispersion correction	-0.023392679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.91753	32.55724	-0.36029
y	-15.29628	15.47133	0.17506
z	2.37184	-2.80385	-0.43201
μ [Debye]			1.49748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84736181	Eh
Final Single Point Energy	-1117.87075449
Nuclear Repulsion	2173.65537824	Eh
Dispersion correction	-0.023392679	Eh

Report data

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