Phenothrin_RR_CONF138_gas

Title:	Phenothrin_RR_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417663
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_CONF138_gas
O	0.287776	-1.349111	1.816431
O	-0.184805	-2.563313	-0.001482
O	3.719463	1.927241	-0.245473
C	-2.282973	-0.266764	-0.444557
C	-2.975897	-1.485501	0.089489
C	-1.757680	-0.948005	0.805719
C	-2.906192	1.093381	-0.241195
C	-1.540147	-0.384015	-1.752850
C	-4.293981	-1.424727	0.751839
C	-0.496425	-1.718316	0.794280
C	-5.379763	-2.132804	0.433212
C	-6.656654	-1.972069	1.203373
C	-5.451268	-3.123391	-0.688837
C	1.581075	-1.938636	1.878276
C	2.522126	-1.349068	0.864693
C	2.649977	0.030930	0.762892
C	3.291503	-2.170363	0.051564
C	3.542723	0.575691	-0.148554
C	4.196585	-1.617084	-0.840952
C	4.323291	-0.241737	-0.952176
C	2.634844	2.732614	-0.425050
C	2.702280	4.010607	0.113966
C	1.519132	2.336450	-1.153302
C	1.650823	4.892108	-0.079277
C	0.473277	3.228626	-1.334440
C	0.529160	4.506877	-0.799363
H	-2.776602	-2.386080	-0.481227
H	-1.938774	-0.407023	1.728189
H	-2.142515	1.872025	-0.288684
H	-3.410307	1.190548	0.719197
H	-3.644452	1.296015	-1.019166
H	-0.704095	0.317801	-1.789677
H	-2.212404	-0.138245	-2.577097
H	-1.143796	-1.380181	-1.931208
H	-4.378415	-0.732417	1.584734
H	-7.477458	-1.673779	0.546153
H	-6.570893	-1.225248	1.991750
H	-6.957307	-2.915167	1.666910
H	-4.505973	-3.267709	-1.205938
H	-6.185432	-2.803573	-1.432219
H	-5.783930	-4.098029	-0.324634
H	1.523001	-3.022917	1.763061
H	1.931554	-1.726901	2.889391
H	2.055040	0.683958	1.390638
H	3.175644	-3.244841	0.110681
H	4.794302	-2.261127	-1.472120
H	5.017226	0.201611	-1.653901
H	3.578142	4.305477	0.676840
H	1.466930	1.344062	-1.582494
H	1.708912	5.886708	0.342925
H	-0.390033	2.918392	-1.909208
H	-0.290432	5.197034	-0.945812

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	1.422669
O1	C10	1.340178
O2	C10	1.201817
O3	C18	1.366498
O3	C21	1.362818
C4	C8	1.509029
C4	C7	1.509885
C4	C6	1.517634
C4	C5	1.500223
C5	C9	1.476396
C5	H27	1.084656
C5	C6	1.511933
C6	H28	1.084623
C6	C10	1.477929
C7	H29	1.091670
C7	H30	1.089002
C7	H31	1.091479
C8	H32	1.092193
C8	H33	1.091657
C8	H34	1.086854
C9	C11	1.334848
C9	H35	1.086341
C11	C12	1.499811
C11	C13	1.498456
C12	H37	1.089328
C12	H36	1.092993
C12	H38	1.093020
C13	H39	1.087108
C13	H40	1.092656
C13	H41	1.092349
C14	C15	1.503502
C14	H43	1.090881
C14	H42	1.091931
C15	C16	1.389642
C15	C17	1.388397
C16	C18	1.387261
C16	H44	1.083725
C17	C19	1.386317
C17	H45	1.082322
C18	C20	1.386825
C19	C20	1.385642
C19	H46	1.081864
C20	H47	1.081906
C21	C23	1.390004
C21	C22	1.388651
C22	H48	1.082086
C22	C24	1.385622
C23	C25	1.386579
C23	H49	1.082481
C24	H50	1.082062
C24	C26	1.387463
C25	C26	1.386851
C25	H51	1.082547
C26	H52	1.081432

Total SCF energy

	Value	Units
Total Energy	-1117.84770314	Eh
Nuclear Repulsion	2270.37260396	Eh
Electronic Energy	-3388.22030710	Eh
One Electron Energy	-6029.34158478	Eh
Two Electron Energy	2641.12127768	Eh
Potential Energy	-2230.70792497	Eh
Kinetic Energy	1112.86022183	Eh
Virial Ratio	2.00448168
Dispersion correction	-0.025719559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.03230	32.48904	-0.54326
y	-5.28914	5.47545	0.18631
z	-3.57677	3.79844	0.22166
μ [Debye]			1.56476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84770314	Eh
Final Single Point Energy	-1117.8734227
Nuclear Repulsion	2270.37260396	Eh
Dispersion correction	-0.025719559	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License