pyrazoxyfen_CONF27_gas

Title:	pyrazoxyfen_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376774
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF27_gas
Cl	0.675172	0.394609	1.524822
Cl	5.717819	1.437974	0.087241
O	-2.744906	-1.801545	-0.965451
O	-0.199607	-0.295881	-2.290924
O	-2.659550	-0.219847	1.186974
N	-1.657159	-3.338549	0.297388
N	-0.443990	-3.724914	0.730967
C	-0.256180	-1.868962	-0.539712
C	-1.598575	-2.250965	-0.468069
C	0.405297	-2.849762	0.261683
C	0.325064	-0.794560	-1.312106
C	1.671613	-0.274065	-0.906293
C	1.855753	-3.013594	0.560571
C	-2.846199	-4.027610	0.726472
C	-2.932162	-0.420859	-1.157991
C	-2.758713	0.361069	0.135319
C	1.920788	0.299898	0.334667
C	2.695996	-0.272374	-1.846759
C	-2.716015	1.842489	0.042819
C	3.161136	0.834799	0.646723
C	3.948325	0.234367	-1.552658
C	4.168782	0.787103	-0.300620
C	-2.480350	2.574509	1.206005
C	-2.895297	2.520580	-1.161282
C	-2.422664	3.955188	1.163265
C	-2.846066	3.904476	-1.201488
C	-2.607052	4.622875	-0.040383
H	2.214764	-2.255004	1.256184
H	2.015888	-3.987296	1.019506
H	2.472286	-2.951363	-0.335454
H	-2.533723	-4.818668	1.400235
H	-3.512593	-3.346452	1.253538
H	-3.378053	-4.466066	-0.116585
H	-2.274291	-0.045590	-1.942469
H	-3.964205	-0.308034	-1.501284
H	2.506290	-0.686801	-2.828072
H	3.333068	1.287376	1.612813
H	4.739218	0.212979	-2.288784
H	-2.337091	2.050504	2.141002
H	-3.069928	1.982619	-2.083607
H	-2.231540	4.514732	2.069096
H	-2.986291	4.420611	-2.141568
H	-2.560534	5.703422	-0.073557

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.725398
Cl2	C22	1.724409
O3	C15	1.406567
O3	C9	1.327947
O4	C11	1.217393
O5	C16	1.205519
N6	N7	1.345008
N6	C9	1.331238
N6	C14	1.439699
N7	C10	1.306678
C8	C10	1.428900
C8	C11	1.445260
C8	C9	1.397528
C10	C13	1.489966
C11	C12	1.499598
C12	C18	1.390626
C12	C17	1.389785
C13	H29	1.088283
C13	H28	1.090057
C13	H30	1.089425
C14	H32	1.088970
C14	H31	1.085067
C14	H33	1.088971
C15	C16	1.521232
C15	H34	1.090425
C15	H35	1.093477
C16	C19	1.484919
C17	C20	1.386348
C18	C21	1.382610
C18	H36	1.081995
C19	C23	1.394415
C19	C24	1.393488
C20	H37	1.080609
C20	C22	1.383866
C21	C22	1.386260
C21	H38	1.080671
C23	H39	1.081353
C23	C25	1.382544
C24	C26	1.385355
C24	H40	1.081934
C25	C27	1.388731
C25	H41	1.081734
C26	C27	1.386142
C26	H42	1.081577
C27	H43	1.082056

Total SCF energy

	Value	Units
Total Energy	-2027.42551386	Eh
Nuclear Repulsion	2802.41275739	Eh
Electronic Energy	-4829.83827125	Eh
One Electron Energy	-8352.27214483	Eh
Two Electron Energy	3522.43387358	Eh
Potential Energy	-4048.99800024	Eh
Kinetic Energy	2021.57248637	Eh
Virial Ratio	2.00289528
Dispersion correction	-0.026094467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18248	19.52312	-0.65937
y	-5.06822	5.79535	0.72713
z	-3.69571	3.25661	-0.43910
μ [Debye]			2.73322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42551386	Eh
Final Single Point Energy	-2027.45160833
Nuclear Repulsion	2802.41275739	Eh
Dispersion correction	-0.026094467	Eh

Report data

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