Phenothrin_RR_CONF58_gas

Title:	Phenothrin_RR_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461637
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_CONF58_gas
O	0.440780	-2.115835	1.073963
O	-0.285831	-2.421102	-1.026771
O	3.265951	1.712903	-0.712505
C	-2.101954	0.026280	-0.158515
C	-2.903227	-1.237423	-0.253614
C	-1.634314	-1.233395	0.555803
C	-2.601060	1.136831	0.732539
C	-1.386201	0.528166	-1.387489
C	-4.210715	-1.398703	0.428199
C	-0.454822	-1.987018	0.080157
C	-5.400288	-1.247291	-0.155443
C	-6.675261	-1.458166	0.603266
C	-5.569359	-0.865228	-1.594372
C	1.680904	-2.732755	0.786342
C	2.750641	-1.750160	0.381607
C	2.461549	-0.433713	0.054777
C	4.066135	-2.199330	0.323684
C	3.486631	0.424831	-0.327156
C	5.077854	-1.337750	-0.064052
C	4.798491	-0.019974	-0.386415
C	2.209828	2.426708	-0.231141
C	1.491133	3.187182	-1.142405
C	1.889137	2.461374	1.121214
C	0.454842	3.993888	-0.697700
C	0.842206	3.261979	1.550224
C	0.121749	4.032017	0.647760
H	-2.806935	-1.753579	-1.204606
H	-1.739705	-1.204915	1.635351
H	-3.086411	0.765078	1.634150
H	-3.331177	1.749802	0.200403
H	-1.775126	1.784460	1.031280
H	-2.058646	1.167980	-1.962860
H	-1.050822	-0.272757	-2.042440
H	-0.519159	1.134577	-1.117857
H	-4.186585	-1.669669	1.479907
H	-7.294887	-0.557980	0.590212
H	-6.493971	-1.726026	1.643457
H	-7.273515	-2.253861	0.152186
H	-6.100609	-1.644959	-2.145971
H	-4.624273	-0.680882	-2.100972
H	-6.173100	0.041418	-1.682075
H	1.566280	-3.493779	0.010642
H	1.979641	-3.236968	1.706965
H	1.445474	-0.066094	0.094678
H	4.300692	-3.225363	0.581204
H	6.099496	-1.691261	-0.107677
H	5.583544	0.661328	-0.685827
H	1.753636	3.146967	-2.191356
H	2.453611	1.873987	1.833905
H	-0.099579	4.588370	-1.411733
H	0.594749	3.289180	2.603301
H	-0.690502	4.657672	0.992024

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	1.414646
O1	C10	1.344004
O2	C10	1.200948
O3	C18	1.362469
O3	C21	1.362580
C4	C8	1.508167
C4	C7	1.508777
C4	C5	1.499342
C4	C6	1.521748
C5	H27	1.086313
C5	C6	1.505095
C5	C9	1.483376
C6	H28	1.085054
C6	C10	1.478306
C7	H30	1.091775
C7	H31	1.091255
C7	H29	1.089343
C8	H34	1.091878
C8	H33	1.087620
C8	H32	1.092060
C9	H35	1.086322
C9	C11	1.333659
C11	C13	1.498357
C11	C12	1.498554
C12	H38	1.092937
C12	H37	1.089317
C12	H36	1.092905
C13	H40	1.088032
C13	H39	1.092917
C13	H41	1.092795
C14	H43	1.091339
C14	C15	1.507860
C14	H42	1.092706
C15	C17	1.391270
C15	C16	1.386876
C16	C18	1.390598
C16	H44	1.081270
C17	H45	1.083548
C17	C19	1.384281
C18	C20	1.386485
C19	C20	1.385098
C19	H46	1.081955
C20	H47	1.081725
C21	C23	1.390291
C21	C22	1.387532
C22	H48	1.082046
C22	C24	1.386519
C23	C25	1.386031
C23	H49	1.082397
C24	H50	1.081959
C24	C26	1.386603
C25	C26	1.387969
C25	H51	1.082103
C26	H52	1.081533

Total SCF energy

	Value	Units
Total Energy	-1117.84678800	Eh
Nuclear Repulsion	2303.50018077	Eh
Electronic Energy	-3421.34696876	Eh
One Electron Energy	-6095.58946168	Eh
Two Electron Energy	2674.24249292	Eh
Potential Energy	-2230.69523399	Eh
Kinetic Energy	1112.84844599	Eh
Virial Ratio	2.00449148
Dispersion correction	-0.027685351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.51910	31.08182	-0.43729
y	1.31184	-0.97857	0.33327
z	-0.39642	1.03798	0.64156
μ [Debye]			2.14762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.846788	Eh
Final Single Point Energy	-1117.87447335
Nuclear Repulsion	2303.50018077	Eh
Dispersion correction	-0.027685351	Eh

Report data

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