pyrazoxyfen_CONF170_gas

Title:	pyrazoxyfen_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376795
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_CONF170_gas
Cl	1.801443	0.476617	1.561710
Cl	6.752748	-0.041295	-0.411380
O	-2.296663	-0.989906	-0.966986
O	0.319465	0.179222	-1.989384
O	-4.406985	-0.047700	0.315018
N	-1.604244	-2.793771	0.270784
N	-0.496842	-3.418369	0.707477
C	0.074328	-1.554620	-0.424915
C	-1.316170	-1.691578	-0.420756
C	0.517819	-2.686918	0.322002
C	0.819170	-0.557185	-1.161334
C	2.298451	-0.454673	-0.928672
C	1.897549	-3.125085	0.671453
C	-2.902918	-3.366452	0.524744
C	-2.333369	0.402888	-0.767552
C	-3.642519	0.787784	-0.096010
C	2.839413	0.020030	0.257471
C	3.166994	-0.764856	-1.968239
C	-3.922865	2.242650	0.041078
C	4.207849	0.156354	0.427674
C	4.537802	-0.654565	-1.820045
C	5.047485	-0.194186	-0.615852
C	-5.138067	2.636018	0.600674
C	-3.013464	3.218948	-0.363723
C	-5.438802	3.977846	0.746653
C	-3.314497	4.563094	-0.212721
C	-4.527659	4.943612	0.339738
H	1.855252	-4.126089	1.096471
H	2.556944	-3.148213	-0.195520
H	2.353626	-2.466758	1.411020
H	-3.663564	-2.593359	0.464065
H	-3.127493	-4.150853	-0.197711
H	-2.898295	-3.796133	1.522733
H	-1.507097	0.749207	-0.137413
H	-2.231327	0.902824	-1.732461
H	2.758638	-1.107531	-2.909916
H	4.609640	0.534812	1.356743
H	5.202148	-0.913559	-2.632071
H	-5.843752	1.880132	0.917445
H	-2.059327	2.949339	-0.798443
H	-6.385297	4.273946	1.178756
H	-2.601233	5.312393	-0.528241
H	-4.763682	5.993364	0.454557

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	1.728263
Cl2	C22	1.724270
O3	C15	1.407479
O3	C9	1.323661
O4	C11	1.215593
O5	C16	1.204735
N6	C14	1.441878
N6	C9	1.332683
N6	N7	1.344307
N7	C10	1.308873
C8	C10	1.427119
C8	C9	1.397233
C8	C11	1.446368
C10	C13	1.489215
C11	C12	1.500971
C12	C18	1.389705
C12	C17	1.387414
C13	H30	1.090119
C13	H28	1.088319
C13	H29	1.089486
C14	H33	1.086568
C14	H31	1.086249
C14	H32	1.089798
C15	H34	1.095325
C15	H35	1.091512
C15	C16	1.520851
C16	C19	1.487959
C17	C20	1.385702
C18	C21	1.383199
C18	H36	1.082098
C19	C24	1.394285
C19	C23	1.394490
C20	H37	1.080664
C20	C22	1.384490
C21	C22	1.386292
C21	H38	1.080657
C23	H39	1.081526
C23	C25	1.382843
C24	H40	1.082612
C24	C26	1.385695
C25	C27	1.388692
C25	H41	1.081777
C26	C27	1.386278
C26	H42	1.081549
C27	H43	1.082067

Total SCF energy

	Value	Units
Total Energy	-2027.42691029	Eh
Nuclear Repulsion	2657.07480149	Eh
Electronic Energy	-4684.50171178	Eh
One Electron Energy	-8060.93693273	Eh
Two Electron Energy	3376.43522095	Eh
Potential Energy	-4048.97629911	Eh
Kinetic Energy	2021.54938882	Eh
Virial Ratio	2.00290743
Dispersion correction	-0.023222436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.40275	27.19648	-0.20627
y	-0.65853	1.46408	0.80555
z	-0.82732	0.84737	0.02005
μ [Debye]			2.11423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42691029	Eh
Final Single Point Energy	-2027.45013272
Nuclear Repulsion	2657.07480149	Eh
Dispersion correction	-0.023222436	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License