Phenothrin_RS_CONF296_gas

Title:	Phenothrin_RS_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417110
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_CONF296_gas
O	-1.617433	2.017111	0.096437
O	-0.690742	0.158880	0.929486
O	3.764256	0.887345	-1.109622
C	-2.854950	-1.368003	-0.666031
C	-3.477342	-1.064289	0.654041
C	-2.821856	0.058471	-0.155911
C	-3.795270	-1.606098	-1.825271
C	-1.598361	-2.199756	-0.758304
C	-2.916843	-1.544881	1.938119
C	-1.593333	0.701773	0.349325
C	-3.308681	-1.135310	3.145111
C	-2.720511	-1.723415	4.391367
C	-4.332150	-0.064703	3.370204
C	-0.477127	2.782027	0.492657
C	0.628612	2.682899	-0.519887
C	1.693114	1.814453	-0.319788
C	0.577261	3.450630	-1.680035
C	2.686804	1.705549	-1.284037
C	1.581067	3.348214	-2.628168
C	2.636874	2.468872	-2.439975
C	3.584787	-0.423854	-0.779851
C	2.435052	-1.139449	-1.092023
C	4.647644	-1.050244	-0.141066
C	2.359536	-2.482664	-0.755173
C	4.559261	-2.394131	0.181253
C	3.414529	-3.118240	-0.119716
H	-4.561444	-0.996868	0.638320
H	-3.505869	0.743363	-0.643613
H	-3.312386	-1.373594	-2.775881
H	-4.697148	-0.996689	-1.754075
H	-4.106812	-2.651710	-1.856497
H	-1.071502	-1.981320	-1.689606
H	-1.863323	-3.258937	-0.774132
H	-0.900930	-2.034148	0.056905
H	-2.147005	-2.306017	1.885679
H	-2.240017	-0.952867	4.999257
H	-1.975739	-2.486562	4.170298
H	-3.493656	-2.177630	5.016580
H	-3.909034	0.745505	3.969168
H	-5.187160	-0.449474	3.931830
H	-4.705192	0.373725	2.446905
H	-0.133389	2.479054	1.482988
H	-0.842067	3.806959	0.558450
H	1.736229	1.210654	0.577609
H	-0.248472	4.133261	-1.838815
H	1.541162	3.950507	-3.526082
H	3.422987	2.374942	-3.177562
H	1.599868	-0.662675	-1.587306
H	5.536520	-0.480071	0.095106
H	1.460337	-3.034022	-0.997559
H	5.391055	-2.875603	0.678537
H	3.345573	-4.166001	0.139119

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	1.339644
O1	C14	1.429120
O2	C10	1.202493
O3	C18	1.364105
O3	C21	1.363892
C4	C7	1.511532
C4	C8	1.509749
C4	C5	1.490706
C4	C6	1.515304
C5	C6	1.531755
C5	H27	1.086310
C5	C9	1.481210
C6	C10	1.475930
C6	H28	1.083884
C7	H29	1.091281
C7	H31	1.091484
C7	H30	1.090794
C8	H33	1.091934
C8	H32	1.092071
C8	H34	1.085542
C9	C11	1.333460
C9	H35	1.083849
C11	C13	1.498117
C11	C12	1.498321
C12	H38	1.093140
C12	H37	1.089013
C12	H36	1.092771
C13	H39	1.092805
C13	H41	1.088054
C13	H40	1.092939
C14	H43	1.089952
C14	C15	1.502575
C14	H42	1.091194
C15	C16	1.388309
C15	C17	1.392118
C16	C18	1.388905
C16	H44	1.082476
C17	C19	1.384584
C17	H45	1.083066
C18	C20	1.386127
C19	C20	1.386862
C19	H46	1.081942
C20	H47	1.082049
C21	C22	1.389755
C21	C23	1.389272
C22	C24	1.386866
C22	H48	1.081735
C23	C25	1.384823
C23	H49	1.082116
C24	C26	1.385919
C24	H50	1.082269
C25	C26	1.387562
C25	H51	1.082122
C26	H52	1.081459

Total SCF energy

	Value	Units
Total Energy	-1117.84400982	Eh
Nuclear Repulsion	2297.05365621	Eh
Electronic Energy	-3414.89766603	Eh
One Electron Energy	-6083.14885455	Eh
Two Electron Energy	2668.25118852	Eh
Potential Energy	-2230.70302028	Eh
Kinetic Energy	1112.85901046	Eh
Virial Ratio	2.00447945
Dispersion correction	-0.025819963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.94559	23.07477	-0.87082
y	-12.78409	12.96897	0.18488
z	9.33193	-9.44646	-0.11453
μ [Debye]			2.28144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84400982	Eh
Final Single Point Energy	-1117.86982979
Nuclear Repulsion	2297.05365621	Eh
Dispersion correction	-0.025819963	Eh

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