Phenothrin_RS_CONF989_gas

Title:	Phenothrin_RS_CONF989_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410241
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_CONF989_gas
O	-1.874487	1.296574	-0.641992
O	-3.983058	1.886844	-1.058704
O	2.974295	0.920552	0.448618
C	-2.780280	-1.561786	-0.451841
C	-2.921360	-1.014882	0.934353
C	-3.575151	-0.287973	-0.230056
C	-3.624635	-2.767508	-0.799489
C	-1.450405	-1.562698	-1.167035
C	-1.826296	-0.407606	1.734819
C	-3.188239	1.065423	-0.685618
C	-0.759865	-1.053513	2.209315
C	0.236023	-0.357762	3.087252
C	-0.460644	-2.494084	1.932820
C	-1.411149	2.572696	-1.049243
C	0.089512	2.539031	-1.109837
C	0.834918	1.700287	-0.289833
C	0.747659	3.397476	-1.984623
C	2.220434	1.717048	-0.370049
C	2.131286	3.420106	-2.039380
C	2.879032	2.570547	-1.238967
C	2.946297	-0.431043	0.303927
C	2.372095	-1.084705	-0.779519
C	3.560088	-1.162931	1.316135
C	2.414034	-2.471634	-0.835537
C	3.594806	-2.544167	1.243169
C	3.019132	-3.209444	0.168713
H	-3.656486	-1.532633	1.548031
H	-4.650521	-0.402720	-0.298502
H	-4.590368	-2.752986	-0.292813
H	-3.115014	-3.689628	-0.511932
H	-3.814618	-2.814482	-1.873197
H	-1.580453	-1.343422	-2.228391
H	-1.002895	-2.555374	-1.092111
H	-0.734631	-0.856984	-0.758945
H	-1.957203	0.631482	2.021397
H	-0.001910	0.696283	3.226448
H	1.242165	-0.427890	2.668907
H	0.277771	-0.825948	4.074068
H	-0.315182	-3.039594	2.868529
H	0.469306	-2.593266	1.367559
H	-1.251368	-2.993122	1.376750
H	-1.749313	3.334880	-0.339626
H	-1.824464	2.842081	-2.024304
H	0.347442	1.027347	0.406128
H	0.174765	4.051215	-2.631196
H	2.632471	4.091610	-2.723554
H	3.959964	2.567220	-1.281520
H	1.899189	-0.529820	-1.578420
H	4.008128	-0.639757	2.151010
H	1.965093	-2.974298	-1.682201
H	4.073947	-3.104096	2.035497
H	3.045304	-4.289143	0.115288

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	1.334645
O1	C14	1.417400
O2	C10	1.202357
O3	C21	1.359606
O3	C18	1.368550
C4	C5	1.496844
C4	C7	1.512468
C4	C8	1.509990
C4	C6	1.517764
C5	C6	1.520424
C5	C9	1.486168
C5	H27	1.088612
C6	H28	1.083638
C6	C10	1.479499
C7	H31	1.091398
C7	H30	1.092112
C7	H29	1.090675
C8	H32	1.091545
C8	H33	1.091460
C8	H34	1.084851
C9	H35	1.085803
C9	C11	1.334023
C11	C13	1.497073
C11	C12	1.498878
C12	H37	1.091903
C12	H38	1.093045
C12	H36	1.089495
C13	H39	1.092837
C13	H41	1.087887
C13	H40	1.092778
C14	C15	1.502261
C14	H42	1.094914
C14	H43	1.092768
C15	C17	1.391163
C15	C16	1.389794
C16	C18	1.387937
C16	H44	1.083902
C17	C19	1.384895
C17	H45	1.083346
C18	C20	1.384641
C19	H46	1.081757
C19	C20	1.386195
C20	H47	1.081774
C21	C22	1.389546
C21	C23	1.391749
C22	C24	1.388693
C22	H48	1.081564
C23	C25	1.383598
C23	H49	1.082343
C24	C26	1.385289
C24	H50	1.082155
C25	H51	1.082072
C25	C26	1.388686
C26	H52	1.081337

Total SCF energy

	Value	Units
Total Energy	-1117.84123847	Eh
Nuclear Repulsion	2401.61859900	Eh
Electronic Energy	-3519.45983747	Eh
One Electron Energy	-6291.49799866	Eh
Two Electron Energy	2772.03816120	Eh
Potential Energy	-2230.69891690	Eh
Kinetic Energy	1112.85767844	Eh
Virial Ratio	2.00447816
Dispersion correction	-0.032521986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38983	7.08486	0.69502
y	-17.37453	16.68397	-0.69056
z	5.40521	-5.40093	0.00428
μ [Debye]			2.49037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84123847	Eh
Final Single Point Energy	-1117.87376045
Nuclear Repulsion	2401.618599	Eh
Dispersion correction	-0.032521986	Eh

Report data

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