Phenothrin_RR_CONF172_gas

Title:	Phenothrin_RR_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410833
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_CONF172_gas
O	0.120838	-2.068870	-1.691914
O	-0.594558	-0.109388	-0.884096
O	3.854107	1.772202	0.619558
C	-2.221190	-2.121815	0.941802
C	-3.120941	-1.394466	-0.015634
C	-1.890011	-2.091278	-0.539589
C	-2.657582	-3.454885	1.499932
C	-1.402867	-1.314052	1.919623
C	-4.456878	-1.900735	-0.388316
C	-0.751255	-1.291603	-1.038850
C	-5.612501	-1.238787	-0.301824
C	-6.899157	-1.878543	-0.731853
C	-5.753757	0.159854	0.217155
C	1.340770	-1.455525	-2.102607
C	2.213257	-1.117452	-0.925747
C	2.628422	0.189187	-0.723682
C	2.588492	-2.108857	-0.024403
C	3.400947	0.509694	0.385361
C	3.371271	-1.783657	1.070746
C	3.775029	-0.474929	1.287080
C	3.060054	2.859841	0.401709
C	3.712355	4.043772	0.082575
C	1.676686	2.834075	0.535980
C	2.978406	5.204015	-0.100743
C	0.955851	4.002202	0.337969
C	1.596606	5.190168	0.021084
H	-3.019848	-0.315261	0.021054
H	-2.039250	-3.031401	-1.060367
H	-1.793724	-4.025636	1.845106
H	-3.186762	-4.068604	0.772392
H	-3.323994	-3.310287	2.352078
H	-1.959316	-1.193181	2.850837
H	-1.157391	-0.321378	1.549791
H	-0.465708	-1.821546	2.157977
H	-4.491984	-2.914654	-0.776744
H	-7.613445	-1.919588	0.094337
H	-6.751529	-2.894010	-1.097453
H	-7.377407	-1.302521	-1.528053
H	-4.812170	0.608811	0.524327
H	-6.422330	0.179871	1.081487
H	-6.203310	0.810325	-0.536927
H	1.144476	-0.567203	-2.706946
H	1.818908	-2.198795	-2.741259
H	2.323302	0.961095	-1.418943
H	2.265845	-3.131490	-0.174125
H	3.664968	-2.553266	1.772254
H	4.376842	-0.211821	2.146796
H	4.789977	4.047215	-0.015668
H	1.155521	1.917166	0.778514
H	3.492935	6.123330	-0.347825
H	-0.121267	3.975519	0.435865
H	1.025138	6.095855	-0.129802

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	1.425866
O1	C10	1.338351
O2	C10	1.202554
O3	C18	1.361664
O3	C21	1.364162
C4	C5	1.501756
C4	C7	1.509643
C4	C6	1.518266
C4	C8	1.509393
C5	H27	1.084550
C5	C9	1.476458
C5	C6	1.508398
C6	H28	1.085041
C6	C10	1.478346
C7	H31	1.091406
C7	H30	1.089035
C7	H29	1.091399
C8	H32	1.091515
C8	H33	1.087399
C8	H34	1.092076
C9	H35	1.086343
C9	C11	1.334586
C11	C13	1.498496
C11	C12	1.499899
C12	H36	1.092924
C12	H37	1.089326
C12	H38	1.092913
C13	H39	1.087430
C13	H40	1.092914
C13	H41	1.092634
C14	H43	1.090386
C14	H42	1.092187
C14	C15	1.503505
C15	C16	1.385820
C15	C17	1.391440
C16	C18	1.389063
C16	H44	1.082741
C17	H45	1.082726
C17	C19	1.384864
C18	C20	1.386549
C19	H46	1.081975
C19	C20	1.386575
C20	H47	1.081904
C21	C22	1.388897
C21	C23	1.390108
C22	C24	1.385081
C22	H48	1.082096
C23	C25	1.386843
C23	H49	1.082200
C24	H50	1.082095
C24	C26	1.387229
C25	H51	1.081887
C25	C26	1.386451
C26	H52	1.081486

Total SCF energy

	Value	Units
Total Energy	-1117.84754019	Eh
Nuclear Repulsion	2240.67247665	Eh
Electronic Energy	-3358.52001684	Eh
One Electron Energy	-5970.18375354	Eh
Two Electron Energy	2611.66373670	Eh
Potential Energy	-2230.71117977	Eh
Kinetic Energy	1112.86363958	Eh
Virial Ratio	2.00447845
Dispersion correction	-0.024569261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.59141	32.05448	-0.53693
y	-10.29737	9.68055	-0.61682
z	5.71566	-5.70446	0.01120
μ [Debye]			2.07882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84754019	Eh
Final Single Point Energy	-1117.87210945
Nuclear Repulsion	2240.67247665	Eh
Dispersion correction	-0.024569261	Eh

Report data

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