pyrazoxyfen_CONF31_gas

Title:	pyrazoxyfen_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376771
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_CONF31_gas
Cl	0.925445	0.366517	-1.350793
Cl	6.038993	1.029862	0.077772
O	-2.627661	-1.567867	1.217750
O	-0.058354	-0.088765	2.441938
O	-2.581559	-0.292627	-1.137195
N	-1.610621	-3.225286	0.043284
N	-0.414534	-3.688359	-0.361012
C	-0.149526	-1.769278	0.796587
C	-1.506170	-2.096341	0.740026
C	0.471478	-2.824769	0.060495
C	0.466780	-0.677331	1.515114
C	1.852070	-0.265599	1.115483
C	1.913281	-3.070185	-0.222993
C	-2.828002	-3.882372	-0.355982
C	-2.799746	-0.172464	1.222347
C	-2.726025	0.419694	-0.175501
C	2.155744	0.226992	-0.147650
C	2.865360	-0.301728	2.066528
C	-2.842822	1.895972	-0.297274
C	3.438685	0.637624	-0.473811
C	4.158143	0.081840	1.760422
C	4.434110	0.546790	0.483995
C	-2.713274	2.472815	-1.560170
C	-3.081925	2.715930	0.804025
C	-2.820282	3.842487	-1.716481
C	-3.194925	4.087410	0.645360
C	-3.063323	4.651677	-0.614189
H	2.030372	-4.076232	-0.621154
H	2.305059	-2.371901	-0.962582
H	2.531824	-2.980078	0.669190
H	-3.397774	-4.221982	0.507491
H	-3.445529	-3.210877	-0.950471
H	-2.547918	-4.741250	-0.957002
H	-3.800280	-0.003327	1.628545
H	-2.085265	0.312537	1.890729
H	2.635137	-0.651131	3.064403
H	3.654272	1.025525	-1.459106
H	4.940043	0.028580	2.504460
H	-2.525993	1.837678	-2.415256
H	-3.178704	2.300456	1.798478
H	-2.713826	4.282877	-2.698720
H	-3.380975	4.715240	1.506118
H	-3.147189	5.723373	-0.737469

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	1.726458
Cl2	C22	1.724536
O3	C15	1.405981
O3	C9	1.328626
O4	C11	1.217037
O5	C16	1.205457
N6	N7	1.344811
N6	C9	1.330743
N6	C14	1.439858
N7	C10	1.307086
C8	C11	1.445151
C8	C9	1.396658
C8	C10	1.428824
C10	C13	1.489762
C11	C12	1.499419
C12	C18	1.390161
C12	C17	1.389377
C13	H30	1.089360
C13	H29	1.089992
C13	H28	1.088289
C14	H31	1.088835
C14	H32	1.088881
C14	H33	1.085055
C15	H34	1.093011
C15	H35	1.091991
C15	C16	1.519890
C16	C19	1.485889
C17	C20	1.385979
C18	C21	1.382792
C18	H36	1.082053
C19	C24	1.393686
C19	C23	1.394431
C20	C22	1.384382
C20	H37	1.080625
C21	C22	1.386219
C21	H38	1.080646
C23	H39	1.081501
C23	C25	1.382709
C24	H40	1.082091
C24	C26	1.385244
C25	H41	1.081698
C25	C27	1.388850
C26	H42	1.081522
C26	C27	1.386427
C27	H43	1.082018

Total SCF energy

	Value	Units
Total Energy	-2027.42660235	Eh
Nuclear Repulsion	2774.57975103	Eh
Electronic Energy	-4802.00635338	Eh
One Electron Energy	-8296.55165255	Eh
Two Electron Energy	3494.54529917	Eh
Potential Energy	-4048.99190124	Eh
Kinetic Energy	2021.56529889	Eh
Virial Ratio	2.00289939
Dispersion correction	-0.025420765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.35925	21.57895	-0.78030
y	-3.77657	4.59430	0.81773
z	2.45608	-2.20037	0.25571
μ [Debye]			2.94558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42660235	Eh
Final Single Point Energy	-2027.45202312
Nuclear Repulsion	2774.57975103	Eh
Dispersion correction	-0.025420765	Eh

Report data

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