Phenothrin_RR_CONF407_gas

Title:	Phenothrin_RR_CONF407_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417581
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_CONF407_gas
O	-0.264043	-1.498176	-1.351186
O	-0.236759	-3.313118	-0.038503
O	1.968630	2.962728	0.719368
C	-3.300665	-3.397303	-0.788736
C	-3.093462	-2.839158	0.576968
C	-2.312170	-2.261176	-0.587589
C	-4.555289	-3.027010	-1.544163
C	-2.812152	-4.792305	-1.092154
C	-4.109207	-2.011343	1.275585
C	-0.848101	-2.448484	-0.612983
C	-3.828162	-0.988847	2.085052
C	-4.913228	-0.213742	2.768796
C	-2.432144	-0.527128	2.375898
C	1.161464	-1.415527	-1.321790
C	1.610043	-0.576535	-0.158410
C	1.613647	0.807510	-0.278891
C	1.970876	-1.160125	1.052426
C	1.986715	1.599622	0.797858
C	2.328681	-0.360024	2.126128
C	2.344542	1.021130	2.005527
C	2.611197	3.586038	-0.308908
C	3.761987	3.073323	-0.896191
C	2.092499	4.803691	-0.729291
C	4.381502	3.784941	-1.912310
C	2.727867	5.506810	-1.740092
C	3.870908	5.000587	-2.341455
H	-2.486098	-3.466968	1.224896
H	-2.643701	-1.296544	-0.953999
H	-5.375971	-3.696744	-1.278835
H	-4.394993	-3.113090	-2.620022
H	-4.880342	-2.007353	-1.337697
H	-3.597232	-5.514630	-0.860941
H	-1.930452	-5.064757	-0.517606
H	-2.569853	-4.898842	-2.151206
H	-5.150461	-2.285391	1.130742
H	-4.865805	0.844918	2.501319
H	-4.807509	-0.264393	3.855236
H	-5.905766	-0.581120	2.510888
H	-2.263449	0.476657	1.976786
H	-1.665514	-1.178749	1.963331
H	-2.265982	-0.461724	3.453690
H	1.437726	-0.944500	-2.265099
H	1.610774	-2.408765	-1.291177
H	1.325651	1.271085	-1.215565
H	1.959045	-2.236598	1.155016
H	2.607639	-0.815223	3.067133
H	2.631969	1.651512	2.836623
H	4.178026	2.131114	-0.564176
H	1.197944	5.191745	-0.260153
H	5.277683	3.383069	-2.366480
H	2.318923	6.454875	-2.063879
H	4.360504	5.549790	-3.133954

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	1.337592
O1	C14	1.428203
O2	C10	1.204723
O3	C21	1.363363
O3	C18	1.365484
C4	C6	1.519331
C4	C5	1.489834
C4	C8	1.508886
C4	C7	1.510585
C5	C9	1.484952
C5	C6	1.516797
C5	H27	1.087588
C6	C10	1.476221
C6	H28	1.083828
C7	H30	1.091136
C7	H29	1.091999
C7	H31	1.089949
C8	H32	1.091588
C8	H34	1.091627
C8	H33	1.087074
C9	C11	1.334062
C9	H35	1.086412
C11	C13	1.498880
C11	C12	1.498553
C12	H36	1.092956
C12	H38	1.089319
C12	H37	1.092746
C13	H41	1.092485
C13	H39	1.093313
C13	H40	1.087448
C14	C15	1.502859
C14	H42	1.089963
C14	H43	1.090568
C15	C16	1.389284
C15	C17	1.391726
C16	C18	1.387807
C16	H44	1.084067
C17	C19	1.386009
C17	H45	1.081415
C18	C20	1.386058
C19	C20	1.386500
C19	H46	1.081903
C20	H47	1.081996
C21	C22	1.389998
C21	C23	1.388686
C22	H48	1.082165
C22	C24	1.386613
C23	H49	1.082084
C23	C25	1.385564
C24	H50	1.082087
C24	C26	1.386603
C25	H51	1.082082
C25	C26	1.387243
C26	H52	1.081380

Total SCF energy

	Value	Units
Total Energy	-1117.84703684	Eh
Nuclear Repulsion	2219.35251462	Eh
Electronic Energy	-3337.19955146	Eh
One Electron Energy	-5927.44865205	Eh
Two Electron Energy	2590.24910059	Eh
Potential Energy	-2230.70676892	Eh
Kinetic Energy	1112.85973208	Eh
Virial Ratio	2.00448152
Dispersion correction	-0.024499134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.30727	24.18989	-0.11738
y	-12.14190	12.50220	0.36030
z	2.53433	-2.83945	-0.30513
μ [Debye]			1.23662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84703684	Eh
Final Single Point Energy	-1117.87153597
Nuclear Repulsion	2219.35251462	Eh
Dispersion correction	-0.024499134	Eh

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