Phenothrin_RR_CONF8_gas

Title:	Phenothrin_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461665
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_CONF8_gas
O	0.737787	-2.579211	-1.054319
O	0.311910	-2.266966	1.119826
O	2.812656	1.960350	-0.764791
C	-2.672000	-2.062542	0.138095
C	-2.098245	-0.691037	0.295759
C	-1.346432	-1.717200	-0.519982
C	-3.822196	-2.275392	-0.816102
C	-2.720126	-2.971094	1.341316
C	-2.629570	0.520344	-0.379966
C	-0.045062	-2.209744	-0.025904
C	-3.777963	1.130434	-0.086337
C	-4.191044	2.382017	-0.799829
C	-4.725965	0.649902	0.969501
C	2.087480	-2.889245	-0.752667
C	2.888593	-1.669443	-0.379575
C	2.486451	-0.404505	-0.778995
C	4.057158	-1.809613	0.360783
C	3.220152	0.709157	-0.397171
C	4.806593	-0.695395	0.699941
C	4.385972	0.575870	0.336995
C	1.594580	2.410154	-0.347981
C	0.921601	1.886649	0.751442
C	1.048993	3.469198	-1.063217
C	-0.295531	2.436573	1.125095
C	-0.165450	4.009493	-0.671610
C	-0.845483	3.497758	0.423708
H	-1.647048	-0.509086	1.268990
H	-1.396911	-1.596893	-1.596910
H	-4.776161	-2.117124	-0.309433
H	-3.816686	-3.297964	-1.197279
H	-3.788038	-1.596453	-1.666970
H	-2.690566	-4.020032	1.040415
H	-3.657348	-2.813100	1.879503
H	-1.902852	-2.797687	2.036392
H	-1.991494	0.963500	-1.138666
H	-5.140620	2.243816	-1.323284
H	-3.445704	2.699667	-1.527771
H	-4.343175	3.204227	-0.095299
H	-4.387598	-0.261886	1.457643
H	-5.716830	0.461450	0.548678
H	-4.859831	1.411830	1.742010
H	2.481179	-3.338703	-1.665948
H	2.151411	-3.636159	0.042425
H	1.589512	-0.265883	-1.369542
H	4.376727	-2.792105	0.686148
H	5.713595	-0.812408	1.278042
H	4.946781	1.455033	0.624709
H	1.330264	1.057682	1.314285
H	1.583270	3.864805	-1.917017
H	-0.818810	2.023767	1.977407
H	-0.582446	4.836138	-1.231990
H	-1.797290	3.915023	0.722652

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	1.344245
O1	C14	1.417317
O2	C10	1.201416
O3	C21	1.363731
O3	C18	1.366265
C4	C5	1.495018
C4	C8	1.508484
C4	C6	1.519690
C4	C7	1.509552
C5	H27	1.088055
C5	C6	1.511181
C5	C9	1.485380
C6	H28	1.084802
C6	C10	1.476576
C7	H31	1.089083
C7	H29	1.091701
C7	H30	1.091320
C8	H33	1.092242
C8	H32	1.091644
C8	H34	1.086801
C9	C11	1.333130
C9	H35	1.085889
C11	C13	1.498136
C11	C12	1.498722
C12	H37	1.089189
C12	H38	1.093406
C12	H36	1.093069
C13	H39	1.088178
C13	H41	1.093263
C13	H40	1.092895
C14	H43	1.092767
C14	H42	1.091372
C14	C15	1.506286
C15	C16	1.386118
C15	C17	1.390439
C16	H44	1.082803
C16	C18	1.387209
C17	H45	1.083179
C17	C19	1.384978
C18	C20	1.384161
C19	H46	1.081917
C19	C20	1.387360
C20	H47	1.081764
C21	C22	1.391290
C21	C23	1.389533
C22	H48	1.082120
C22	C24	1.386883
C23	H49	1.082096
C23	C25	1.385694
C24	H50	1.081973
C24	C26	1.385823
C25	H51	1.082245
C25	C26	1.387097
C26	H52	1.081395

Total SCF energy

	Value	Units
Total Energy	-1117.84508065	Eh
Nuclear Repulsion	2361.36032605	Eh
Electronic Energy	-3479.20540671	Eh
One Electron Energy	-6211.51725499	Eh
Two Electron Energy	2732.31184829	Eh
Potential Energy	-2230.71387434	Eh
Kinetic Energy	1112.86879368	Eh
Virial Ratio	2.00447158
Dispersion correction	-0.029855310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.99440	30.44840	-0.54600
y	-1.90130	1.69266	-0.20864
z	2.62333	-2.87902	-0.25569
μ [Debye]			1.62162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84508065	Eh
Final Single Point Energy	-1117.87493596
Nuclear Repulsion	2361.36032605	Eh
Dispersion correction	-0.029855310	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License