Phenothrin_RS_CONF28_gas

Title:	Phenothrin_RS_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406153
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_CONF28_gas
O	-2.157901	1.293407	-0.486459
O	-1.951695	1.672459	1.701849
O	2.837131	0.559128	-0.947046
C	-3.818717	-1.164228	0.215658
C	-2.403797	-1.642517	0.142828
C	-2.759559	-0.435544	1.018497
C	-4.773052	-1.993896	1.044988
C	-4.502414	-0.542013	-0.977777
C	-1.574590	-1.554362	-1.075021
C	-2.255357	0.936945	0.801964
C	-0.431046	-2.212770	-1.288710
C	0.305677	-2.060963	-2.586073
C	0.233830	-3.125934	-0.305174
C	-1.622763	2.578754	-0.758822
C	-0.131966	2.647352	-0.573471
C	0.668467	1.539769	-0.821913
C	0.459450	3.847917	-0.200085
C	2.043139	1.644824	-0.685973
C	1.836827	3.945468	-0.085779
C	2.639817	2.840408	-0.320882
C	2.979153	-0.402855	0.004588
C	2.376582	-0.351385	1.256148
C	3.788926	-1.481829	-0.338781
C	2.594372	-1.387034	2.155286
C	3.996183	-2.503475	0.571486
C	3.400485	-2.464323	1.825612
H	-2.202460	-2.520840	0.746016
H	-2.776959	-0.648455	2.081056
H	-4.278003	-2.456342	1.899823
H	-5.207815	-2.794224	0.443456
H	-5.591439	-1.381758	1.428500
H	-3.847286	0.041600	-1.615295
H	-5.311192	0.113842	-0.650953
H	-4.945782	-1.329215	-1.590205
H	-1.940325	-0.922745	-1.875451
H	0.445085	-3.028264	-3.075381
H	1.304776	-1.649774	-2.419537
H	-0.216103	-1.405612	-3.282793
H	-0.268821	-3.176938	0.657450
H	1.258787	-2.802735	-0.116353
H	0.296746	-4.140749	-0.706561
H	-2.115245	3.342782	-0.152984
H	-1.877111	2.766168	-1.803533
H	0.233289	0.587374	-1.102489
H	-0.159836	4.710732	0.012029
H	2.288503	4.883898	0.206850
H	3.715563	2.899251	-0.221734
H	1.739710	0.476170	1.538227
H	4.252349	-1.507609	-1.316540
H	2.120625	-1.342067	3.127154
H	4.628322	-3.337441	0.295924
H	3.562251	-3.264771	2.534463

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	1.340372
O1	C14	1.418686
O2	C10	1.201243
O3	C18	1.370153
O3	C21	1.360584
C4	C7	1.512248
C4	C5	1.495347
C4	C6	1.515700
C4	C8	1.509596
C5	C9	1.475978
C5	H27	1.084354
C5	C6	1.533019
C6	H28	1.083820
C6	C10	1.478118
C7	H29	1.090721
C7	H31	1.091582
C7	H30	1.091506
C8	H32	1.084540
C8	H33	1.091367
C8	H34	1.091481
C9	C11	1.336734
C9	H35	1.083231
C11	C13	1.497756
C11	C12	1.499652
C12	H37	1.093165
C12	H36	1.092945
C12	H38	1.089568
C13	H40	1.091168
C13	H41	1.093124
C13	H39	1.087154
C14	H43	1.091438
C14	C15	1.503841
C14	H42	1.092390
C15	C17	1.389441
C15	C16	1.388941
C16	H44	1.084048
C16	C18	1.385366
C17	C19	1.385550
C17	H45	1.083031
C18	C20	1.385185
C19	H46	1.081801
C19	C20	1.386082
C20	H47	1.081907
C21	C22	1.390016
C21	C23	1.392056
C22	C24	1.388687
C22	H48	1.081675
C23	H49	1.082330
C23	C25	1.383944
C24	H50	1.082121
C24	C26	1.385299
C25	H51	1.082143
C25	C26	1.388964
C26	H52	1.081367

Total SCF energy

	Value	Units
Total Energy	-1117.84286035	Eh
Nuclear Repulsion	2387.42802238	Eh
Electronic Energy	-3505.27088273	Eh
One Electron Energy	-6263.55379509	Eh
Two Electron Energy	2758.28291236	Eh
Potential Energy	-2230.70367128	Eh
Kinetic Energy	1112.86081093	Eh
Virial Ratio	2.00447679
Dispersion correction	-0.030290258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.07832	13.74912	-0.32921
y	-16.60618	16.27302	-0.33316
z	-3.77720	3.37589	-0.40131
μ [Debye]			1.56774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84286035	Eh
Final Single Point Energy	-1117.87315061
Nuclear Repulsion	2387.42802238	Eh
Dispersion correction	-0.030290258	Eh

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