Phenothrin_RS_CONF112_gas

Title:	Phenothrin_RS_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417170
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_CONF112_gas
O	-2.277159	2.179933	-0.689107
O	-1.958311	0.306799	-1.864690
O	2.327592	1.064653	0.964657
C	-4.054556	-1.019714	-0.002283
C	-2.858743	-0.964233	0.897895
C	-3.308259	0.286038	0.129671
C	-5.405914	-1.045957	0.675654
C	-4.031189	-1.832903	-1.274065
C	-1.591405	-1.656811	0.606086
C	-2.457013	0.868095	-0.927358
C	-0.775367	-2.214555	1.506389
C	0.474816	-2.919604	1.072980
C	-0.989434	-2.214281	2.990360
C	-1.437475	2.890876	-1.577371
C	0.033209	2.637309	-1.370202
C	0.522243	1.930627	-0.280697
C	0.927789	3.156504	-2.299523
C	1.888303	1.748447	-0.135167
C	2.292057	2.983146	-2.135396
C	2.786000	2.277275	-1.050279
C	3.007691	-0.102197	0.804680
C	3.017470	-0.832948	-0.377773
C	3.691081	-0.571527	1.921913
C	3.720222	-2.028316	-0.431550
C	4.380583	-1.770006	1.852760
C	4.403156	-2.505776	0.675468
H	-3.099332	-0.891259	1.952069
H	-3.786436	1.037208	0.747799
H	-6.177447	-0.629950	0.025036
H	-5.412070	-0.473562	1.604546
H	-5.691915	-2.070829	0.919031
H	-4.770541	-1.451954	-1.980491
H	-4.295641	-2.866375	-1.043847
H	-3.072327	-1.836451	-1.780031
H	-1.300873	-1.724778	-0.435266
H	0.450719	-3.971497	1.370515
H	1.360186	-2.483007	1.541108
H	0.618852	-2.877931	-0.005182
H	-1.904579	-1.721433	3.310758
H	-0.154552	-1.718452	3.492213
H	-1.017148	-3.237540	3.373833
H	-1.657599	3.942736	-1.386489
H	-1.703593	2.679479	-2.616450
H	-0.136902	1.507233	0.465949
H	0.556712	3.700322	-3.160293
H	2.978872	3.397301	-2.861559
H	3.850665	2.133921	-0.918874
H	2.474088	-0.489284	-1.247684
H	3.674524	0.007195	2.836239
H	3.721138	-2.594265	-1.353947
H	4.908829	-2.128386	2.726656
H	4.945368	-3.439955	0.623707

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	1.345374
O1	C14	1.414045
O2	C10	1.200978
O3	C21	1.360024
O3	C18	1.367539
C4	C6	1.509755
C4	C5	1.497787
C4	C7	1.512103
C4	C8	1.509719
C5	C6	1.534735
C5	H27	1.083739
C5	C9	1.473419
C6	H28	1.083970
C6	C10	1.476726
C7	H31	1.091509
C7	H29	1.091618
C7	H30	1.091107
C8	H34	1.084173
C8	H32	1.091238
C8	H33	1.091329
C9	H35	1.083255
C9	C11	1.336990
C11	C13	1.499331
C11	C12	1.499298
C12	H37	1.092539
C12	H36	1.093429
C12	H38	1.088539
C13	H40	1.093037
C13	H41	1.093105
C13	H39	1.087678
C14	H43	1.093249
C14	H42	1.091467
C14	C15	1.506694
C15	C17	1.390494
C15	C16	1.387651
C16	H44	1.082227
C16	C18	1.385817
C17	C19	1.384997
C17	H45	1.083679
C18	C20	1.386704
C19	H46	1.081920
C19	C20	1.385537
C20	H47	1.082280
C21	C22	1.390068
C21	C23	1.391223
C22	H48	1.081718
C22	C24	1.387680
C23	C25	1.384394
C23	H49	1.082213
C24	H50	1.082181
C24	C26	1.385589
C25	H51	1.082208
C25	C26	1.388482
C26	H52	1.081371

Total SCF energy

	Value	Units
Total Energy	-1117.84459330	Eh
Nuclear Repulsion	2333.42926959	Eh
Electronic Energy	-3451.27386289	Eh
One Electron Energy	-6155.81537102	Eh
Two Electron Energy	2704.54150812	Eh
Potential Energy	-2230.69343569	Eh
Kinetic Energy	1112.84884239	Eh
Virial Ratio	2.00448915
Dispersion correction	-0.027572338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.15367	13.95668	-0.19699
y	-17.27706	17.40298	0.12592
z	6.06420	-5.89660	0.16760
μ [Debye]			0.73118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8445933	Eh
Final Single Point Energy	-1117.87216564
Nuclear Repulsion	2333.42926959	Eh
Dispersion correction	-0.027572338	Eh

Report data

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