Phenothrin_RR_CONF586_gas

Title:	Phenothrin_RR_CONF586_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461638
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF586_gas
O	-0.588679	-1.422236	-1.634100
O	-1.342551	0.080021	-0.157956
O	3.296336	1.730823	1.284261
C	-2.358888	-2.632776	1.157723
C	-3.487563	-1.789816	0.665065
C	-2.335034	-2.094148	-0.264045
C	-2.557416	-4.124384	1.280830
C	-1.421531	-2.067903	2.197442
C	-4.838023	-2.350791	0.402465
C	-1.397791	-1.017807	-0.646484
C	-5.691388	-1.895443	-0.515728
C	-7.049853	-2.503907	-0.691027
C	-5.375567	-0.754054	-1.433204
C	0.442230	-0.519893	-2.027363
C	1.577304	-0.516576	-1.042094
C	1.901750	0.637797	-0.346117
C	2.300379	-1.684781	-0.815660
C	2.964053	0.630453	0.550639
C	3.340799	-1.688838	0.096990
C	3.685744	-0.530231	0.777608
C	3.366720	2.955588	0.690089
C	3.013390	4.051736	1.465126
C	3.821300	3.132786	-0.611553
C	3.115912	5.327767	0.934768
C	3.910023	4.415117	-1.131290
C	3.558827	5.517188	-0.366160
H	-3.477214	-0.768899	1.039196
H	-2.510381	-2.835446	-1.035889
H	-1.598877	-4.642823	1.224612
H	-3.197165	-4.527405	0.495618
H	-3.011796	-4.376328	2.241509
H	-1.325016	-0.986369	2.136952
H	-0.422861	-2.497726	2.099453
H	-1.789898	-2.312082	3.195617
H	-5.156448	-3.174272	1.035404
H	-7.836605	-1.764788	-0.520622
H	-7.218019	-3.335410	-0.007684
H	-7.186102	-2.873096	-1.710714
H	-5.412638	-1.074470	-2.477717
H	-4.395353	-0.318796	-1.250975
H	-6.117963	0.041078	-1.328515
H	0.046530	0.487425	-2.171314
H	0.779318	-0.891763	-2.995635
H	1.315970	1.537121	-0.491200
H	2.045316	-2.591377	-1.350105
H	3.901696	-2.597077	0.273589
H	4.504882	-0.521141	1.484419
H	2.663250	3.896637	2.477101
H	4.109343	2.281842	-1.214917
H	2.838943	6.178601	1.543143
H	4.264988	4.550082	-2.144603
H	3.632954	6.514116	-0.778705

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	1.339257
O1	C14	1.425360
O2	C10	1.202887
O3	C21	1.363101
O3	C18	1.363608
C4	C8	1.509548
C4	C7	1.509789
C4	C6	1.520564
C4	C5	1.492381
C5	H27	1.087360
C5	C9	1.485730
C5	C6	1.511353
C6	H28	1.084441
C6	C10	1.477564
C7	H30	1.090075
C7	H31	1.092173
C7	H29	1.091209
C8	H33	1.091646
C8	H32	1.087516
C8	H34	1.091637
C9	H35	1.086337
C9	C11	1.333661
C11	C13	1.498090
C11	C12	1.498795
C12	H38	1.092989
C12	H37	1.089328
C12	H36	1.092846
C13	H40	1.087877
C13	H41	1.092862
C13	H39	1.093183
C14	C15	1.503050
C14	H42	1.091783
C14	H43	1.090627
C15	C16	1.386444
C15	C17	1.392413
C16	H44	1.083038
C16	C18	1.390220
C17	H45	1.082869
C17	C19	1.383987
C18	C20	1.385475
C19	C20	1.387299
C19	H46	1.081985
C20	H47	1.081966
C21	C22	1.388188
C21	C23	1.390077
C22	C24	1.385657
C22	H48	1.082011
C23	C25	1.386496
C23	H49	1.082184
C24	H50	1.082012
C24	C26	1.387252
C25	H51	1.082136
C25	C26	1.386839
C26	H52	1.081459

Total SCF energy

	Value	Units
Total Energy	-1117.84684254	Eh
Nuclear Repulsion	2207.90153795	Eh
Electronic Energy	-3325.74838049	Eh
One Electron Energy	-5904.72643440	Eh
Two Electron Energy	2578.97805391	Eh
Potential Energy	-2230.70468579	Eh
Kinetic Energy	1112.85784325	Eh
Virial Ratio	2.00448305
Dispersion correction	-0.024157619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.42598	28.30984	-0.11615
y	-15.25312	14.74701	-0.50611
z	0.08293	-0.62498	-0.54206
μ [Debye]			1.90797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84684254	Eh
Final Single Point Energy	-1117.87100016
Nuclear Repulsion	2207.90153795	Eh
Dispersion correction	-0.024157619	Eh

Report data

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