Phenothrin_RS_CONF319_gas

Title:	Phenothrin_RS_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417098
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_CONF319_gas
O	-1.259856	1.253903	-1.179728
O	-1.513610	1.153368	1.040447
O	3.802175	0.737051	-1.228959
C	-1.663775	-1.918009	0.623970
C	-3.072945	-1.442394	0.499213
C	-1.966505	-0.770654	-0.318491
C	-1.315365	-3.220041	-0.060560
C	-0.877870	-1.703275	1.893138
C	-3.792713	-0.738073	1.581677
C	-1.566124	0.619600	-0.033943
C	-5.054152	-0.308356	1.512471
C	-5.710672	0.351917	2.687055
C	-5.919337	-0.420447	0.294028
C	-0.742704	2.570075	-1.061251
C	0.698705	2.578968	-0.630440
C	1.577745	1.619497	-1.115229
C	1.172616	3.574459	0.214699
C	2.913841	1.655343	-0.743939
C	2.514397	3.617153	0.558162
C	3.393519	2.653556	0.089126
C	3.547691	-0.591400	-1.066793
C	4.073217	-1.451120	-2.023016
C	2.841912	-1.098101	0.018552
C	3.894597	-2.818277	-1.890439
C	2.671432	-2.469534	0.135790
C	3.190192	-3.336768	-0.813498
H	-3.704587	-2.072721	-0.118743
H	-1.951815	-1.020631	-1.372900
H	-1.902995	-3.376714	-0.966143
H	-1.503440	-4.065341	0.604212
H	-0.260967	-3.240140	-0.342732
H	0.191262	-1.715837	1.675332
H	-1.082244	-2.517313	2.591187
H	-1.091522	-0.764682	2.394267
H	-3.256171	-0.576602	2.508634
H	-6.043432	1.361751	2.433968
H	-5.040381	0.425942	3.542222
H	-6.600439	-0.199131	3.002880
H	-6.809198	-1.020643	0.500440
H	-5.410670	-0.857919	-0.562140
H	-6.276481	0.566224	-0.010801
H	-1.347677	3.172148	-0.379878
H	-0.838607	2.998101	-2.060619
H	1.226979	0.837554	-1.777804
H	0.489586	4.314460	0.612426
H	2.877576	4.396089	1.215256
H	4.439795	2.668934	0.363739
H	4.621454	-1.041931	-2.861448
H	2.433534	-0.435772	0.771156
H	4.306521	-3.481619	-2.639509
H	2.132160	-2.862043	0.988429
H	3.051960	-4.404491	-0.711709

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	1.344977
O1	C14	1.419081
O2	C10	1.200825
O3	C18	1.366617
O3	C21	1.362293
C4	C5	1.492493
C4	C8	1.508159
C4	C7	1.511707
C4	C6	1.515355
C5	C9	1.478466
C5	H27	1.085428
C5	C6	1.531040
C6	H28	1.083736
C6	C10	1.474476
C7	H29	1.090842
C7	H30	1.091708
C7	H31	1.091687
C8	H34	1.085235
C8	H33	1.091650
C8	H32	1.091165
C9	C11	1.334419
C9	H35	1.083143
C11	C12	1.498875
C11	C13	1.498570
C12	H37	1.089073
C12	H36	1.092953
C12	H38	1.093199
C13	H41	1.092700
C13	H40	1.087726
C13	H39	1.093020
C14	H43	1.091394
C14	C15	1.504439
C14	H42	1.092132
C15	C16	1.388638
C15	C17	1.389192
C16	C18	1.387189
C16	H44	1.083272
C17	C19	1.385700
C17	H45	1.082736
C18	C20	1.385827
C19	C20	1.386135
C19	H46	1.081856
C20	H47	1.081824
C21	C22	1.389121
C21	C23	1.390267
C22	H48	1.082113
C22	C24	1.385135
C23	H49	1.082527
C23	C25	1.386952
C24	C26	1.387379
C24	H50	1.082040
C25	H51	1.082530
C25	C26	1.386490
C26	H52	1.081435

Total SCF energy

	Value	Units
Total Energy	-1117.84416132	Eh
Nuclear Repulsion	2301.40398153	Eh
Electronic Energy	-3419.24814286	Eh
One Electron Energy	-6091.59539707	Eh
Two Electron Energy	2672.34725421	Eh
Potential Energy	-2230.71007481	Eh
Kinetic Energy	1112.86591349	Eh
Virial Ratio	2.00447336
Dispersion correction	-0.026309368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.54548	25.11502	-0.43045
y	-12.11679	11.85366	-0.26313
z	9.37071	-9.68254	-0.31182
μ [Debye]			1.50752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84416132	Eh
Final Single Point Energy	-1117.87047069
Nuclear Repulsion	2301.40398153	Eh
Dispersion correction	-0.026309368	Eh

Report data

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