pyrazoxyfen_CONF175_gas

Title:	pyrazoxyfen_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376794
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_CONF175_gas
Cl	2.080036	-2.369759	-1.269835
Cl	3.608464	2.604686	-2.458063
O	-0.945952	-1.064447	-0.999431
O	1.652354	-1.212177	2.623716
O	-3.208567	-0.090615	0.147056
N	-1.726906	-2.888664	0.158950
N	-1.504766	-3.638258	1.251639
C	-0.012030	-1.951673	1.159214
C	-0.872042	-1.871764	0.065027
C	-0.496105	-3.085117	1.874861
C	1.168933	-1.187798	1.511523
C	1.812609	-0.304717	0.479390
C	0.024179	-3.669566	3.138388
C	-2.807984	-3.213953	-0.737877
C	-1.068337	0.320854	-0.799804
C	-2.373214	0.728656	-0.139948
C	2.208356	-0.720032	-0.788113
C	2.061882	1.018380	0.839783
C	-2.560435	2.176317	0.145652
C	2.766514	0.170345	-1.694658
C	2.604986	1.926474	-0.049973
C	2.942483	1.491661	-1.322832
C	-3.737071	2.579656	0.776076
C	-1.607711	3.136342	-0.194226
C	-3.955287	3.915186	1.060540
C	-1.829584	4.474541	0.088410
C	-3.002738	4.864979	0.715942
H	1.082122	-3.918530	3.058355
H	-0.072305	-2.970784	3.967865
H	-0.529980	-4.575662	3.375496
H	-3.585046	-2.454536	-0.698580
H	-2.448347	-3.307119	-1.761004
H	-3.212898	-4.167821	-0.415282
H	-0.234458	0.723090	-0.220054
H	-1.003853	0.772755	-1.792618
H	1.801155	1.341975	1.839113
H	3.071784	-0.170514	-2.673760
H	2.775276	2.952869	0.243037
H	-4.476144	1.836462	1.042809
H	-0.680646	2.858676	-0.679802
H	-4.869492	4.218442	1.552909
H	-1.085379	5.211838	-0.180641
H	-3.174520	5.909843	0.938606

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	1.723404
Cl2	C22	1.723689
O3	C9	1.338019
O3	C15	1.404951
O4	C11	1.212956
O5	C16	1.204737
N6	C9	1.331803
N6	N7	1.343580
N6	C14	1.441819
N7	C10	1.308345
C8	C9	1.394005
C8	C11	1.449931
C8	C10	1.425193
C10	C13	1.486195
C11	C12	1.503146
C12	C18	1.393774
C12	C17	1.391282
C13	H28	1.089785
C13	H29	1.088870
C13	H30	1.088266
C14	H33	1.085305
C14	H32	1.088489
C14	H31	1.087237
C15	H35	1.092727
C15	C16	1.518030
C15	H34	1.092364
C16	C19	1.487394
C17	C20	1.387853
C18	C21	1.382484
C18	H36	1.082291
C19	C23	1.394485
C19	C24	1.394578
C20	C22	1.383870
C20	H37	1.080748
C21	H38	1.080898
C21	C22	1.386772
C23	C25	1.382815
C23	H39	1.081533
C24	C26	1.385600
C24	H40	1.082743
C25	H41	1.081740
C25	C27	1.388598
C26	H42	1.081590
C26	C27	1.386553
C27	H43	1.082049

Total SCF energy

	Value	Units
Total Energy	-2027.42284967	Eh
Nuclear Repulsion	2787.30964031	Eh
Electronic Energy	-4814.73248997	Eh
One Electron Energy	-8321.09086125	Eh
Two Electron Energy	3506.35837128	Eh
Potential Energy	-4048.98283831	Eh
Kinetic Energy	2021.55998864	Eh
Virial Ratio	2.00290017
Dispersion correction	-0.025687685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.14144	22.50995	-0.63149
y	3.21116	-1.26816	1.94300
z	12.25079	-13.28582	-1.03502
μ [Debye]			5.82137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42284967	Eh
Final Single Point Energy	-2027.44853735
Nuclear Repulsion	2787.30964031	Eh
Dispersion correction	-0.025687685	Eh

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