Phenothrin_RR_CONF159_gas

Title:	Phenothrin_RR_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417656
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_CONF159_gas
O	0.250087	-1.394530	1.700266
O	-0.282692	-2.489944	-0.176394
O	3.721946	1.886278	-0.136648
C	-2.303576	-0.131466	-0.551679
C	-3.033730	-1.292224	0.053687
C	-1.746270	-0.802621	0.688842
C	-2.829639	1.271800	-0.361572
C	-1.644172	-0.328401	-1.895158
C	-4.300045	-1.146143	0.794062
C	-0.543707	-1.658877	0.651513
C	-5.384846	-1.917854	0.693654
C	-6.601793	-1.639417	1.524919
C	-5.514956	-3.098508	-0.220415
C	1.504367	-2.060968	1.740938
C	2.509862	-1.431672	0.816391
C	2.615704	-0.048416	0.744558
C	3.370021	-2.223765	0.067016
C	3.575434	0.529104	-0.073644
C	4.341090	-1.637327	-0.729645
C	4.445817	-0.257907	-0.811835
C	2.637470	2.658883	-0.428603
C	2.594396	3.927119	0.135414
C	1.630288	2.239018	-1.289593
C	1.540964	4.775770	-0.165031
C	0.582144	3.099360	-1.578941
C	0.527406	4.367083	-1.019442
H	-2.912248	-2.217038	-0.499091
H	-1.854510	-0.230304	1.603503
H	-2.023900	1.996761	-0.490824
H	-3.258991	1.438636	0.625253
H	-3.604239	1.492766	-1.098035
H	-0.771217	0.319862	-1.995958
H	-2.346756	-0.062278	-2.687168
H	-1.318553	-1.350776	-2.065888
H	-4.342861	-0.321574	1.499556
H	-6.472792	-0.766810	2.164056
H	-6.842687	-2.491283	2.165963
H	-7.478234	-1.467063	0.895170
H	-6.327546	-2.942722	-0.933790
H	-5.768040	-3.997233	0.346206
H	-4.615231	-3.311636	-0.791865
H	1.393066	-3.124199	1.518748
H	1.835244	-1.967372	2.776516
H	1.952251	0.583806	1.322333
H	3.276473	-3.301694	0.101765
H	5.009871	-2.258706	-1.310179
H	5.191145	0.210566	-1.440759
H	3.386763	4.240142	0.802519
H	1.663715	1.254428	-1.738288
H	1.511691	5.762200	0.278743
H	-0.195279	2.773283	-2.257927
H	-0.293878	5.031414	-1.251269

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	1.420919
O1	C10	1.341593
O2	C10	1.201762
O3	C18	1.366513
O3	C21	1.363174
C4	C6	1.516552
C4	C8	1.509481
C4	C7	1.510642
C4	C5	1.498984
C5	C6	1.516801
C5	H27	1.084252
C5	C9	1.474126
C6	H28	1.084374
C6	C10	1.476728
C7	H29	1.091554
C7	H30	1.089037
C7	H31	1.091425
C8	H32	1.091996
C8	H33	1.091662
C8	H34	1.086475
C9	C11	1.335070
C9	H35	1.086034
C11	C12	1.499830
C11	C13	1.498798
C12	H38	1.092904
C12	H37	1.092997
C12	H36	1.089303
C13	H40	1.092162
C13	H39	1.092463
C13	H41	1.086961
C14	C15	1.503935
C14	H43	1.091174
C14	H42	1.091887
C15	C16	1.389158
C15	C17	1.388830
C16	C18	1.387107
C16	H44	1.083374
C17	C19	1.386201
C17	H45	1.082539
C18	C20	1.386318
C19	C20	1.385829
C19	H46	1.081850
C20	H47	1.081909
C21	C23	1.389966
C21	C22	1.388666
C22	C24	1.385711
C22	H48	1.082062
C23	H49	1.082526
C23	C25	1.386548
C24	H50	1.082052
C24	C26	1.387207
C25	C26	1.386779
C25	H51	1.082467
C26	H52	1.081474

Total SCF energy

	Value	Units
Total Energy	-1117.84780514	Eh
Nuclear Repulsion	2272.65928552	Eh
Electronic Energy	-3390.50709066	Eh
One Electron Energy	-6033.91254547	Eh
Two Electron Energy	2643.40545481	Eh
Potential Energy	-2230.71060255	Eh
Kinetic Energy	1112.86279742	Eh
Virial Ratio	2.00447945
Dispersion correction	-0.025649576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.91852	32.40804	-0.51048
y	-4.55920	4.72090	0.16169
z	-2.64547	2.89703	0.25156
μ [Debye]			1.50378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84780514	Eh
Final Single Point Energy	-1117.87345471
Nuclear Repulsion	2272.65928552	Eh
Dispersion correction	-0.025649576	Eh

Report data

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