pyrazoxyfen_CONF189_gas

Title:	pyrazoxyfen_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376785
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_CONF189_gas
Cl	1.568466	1.564492	-0.615952
Cl	6.564320	-0.310703	-1.022864
O	-2.133652	-0.950569	1.574454
O	0.827843	-0.961759	2.260098
O	-3.764459	1.419090	3.170271
N	-2.141502	-1.555214	-0.644480
N	-1.319800	-1.789192	-1.681530
C	-0.117051	-1.175555	0.123005
C	-1.473210	-1.194838	0.452855
C	-0.105229	-1.556327	-1.251762
C	0.971127	-0.963135	1.054379
C	2.352642	-0.779955	0.498573
C	1.041809	-1.747611	-2.182694
C	-3.564751	-1.665666	-0.833397
C	-1.886415	0.252655	2.300120
C	-3.138668	1.110529	2.188239
C	2.722333	0.325422	-0.254303
C	3.329735	-1.719269	0.806872
C	-3.581155	1.499936	0.820808
C	4.016133	0.486155	-0.723090
C	4.624570	-1.593493	0.337505
C	4.955839	-0.487566	-0.429777
C	-4.936423	1.745985	0.605990
C	-2.686605	1.641083	-0.238516
C	-5.393175	2.091309	-0.653282
C	-3.143391	2.006684	-1.495329
C	-4.496976	2.221685	-1.706548
H	1.819526	-2.379128	-1.755057
H	0.683863	-2.216994	-3.096901
H	1.505053	-0.798815	-2.453462
H	-3.919678	-0.869919	-1.486888
H	-3.792607	-2.629175	-1.283581
H	-4.070678	-1.588949	0.123336
H	-1.708144	-0.007227	3.341380
H	-1.009689	0.785448	1.927179
H	3.064888	-2.571260	1.419146
H	4.286344	1.358327	-1.301111
H	5.370550	-2.339439	0.571865
H	-5.629976	1.650729	1.430968
H	-1.623561	1.487199	-0.099056
H	-6.448860	2.263554	-0.815386
H	-2.440055	2.117499	-2.309430
H	-4.853837	2.496577	-2.690424

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	1.731327
Cl2	C22	1.723440
O3	C9	1.324324
O3	C15	1.426697
O4	C11	1.214204
O5	C16	1.204662
N6	C9	1.334402
N6	C14	1.439975
N6	N7	1.343656
N7	C10	1.309240
C8	C9	1.395830
C8	C11	1.448002
C8	C10	1.426573
C10	C13	1.489604
C11	C12	1.500353
C12	C17	1.387571
C12	C18	1.389989
C13	H29	1.088219
C13	H28	1.089280
C13	H30	1.090011
C14	H32	1.087628
C14	H31	1.089145
C14	H33	1.084982
C15	H34	1.087907
C15	C16	1.522039
C15	H35	1.091605
C16	C19	1.489060
C17	C20	1.385466
C18	C21	1.383012
C18	H36	1.082087
C19	C24	1.393668
C19	C23	1.394073
C20	C22	1.384634
C20	H37	1.080651
C21	H38	1.080669
C21	C22	1.386195
C23	C25	1.383343
C23	H39	1.081979
C24	H40	1.083140
C24	C26	1.386325
C25	C27	1.389079
C25	H41	1.081858
C26	C27	1.386734
C26	H42	1.081537
C27	H43	1.082094

Total SCF energy

	Value	Units
Total Energy	-2027.42165999	Eh
Nuclear Repulsion	2766.01969791	Eh
Electronic Energy	-4793.44135791	Eh
One Electron Energy	-8278.09392857	Eh
Two Electron Energy	3484.65257066	Eh
Potential Energy	-4048.98007321	Eh
Kinetic Energy	2021.55841322	Eh
Virial Ratio	2.00290036
Dispersion correction	-0.028003765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.03385	28.75042	-0.28343
y	-4.51725	4.37533	-0.14192
z	-5.84322	4.45766	-1.38557
μ [Debye]			3.61281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42165999	Eh
Final Single Point Energy	-2027.44966376
Nuclear Repulsion	2766.01969791	Eh
Dispersion correction	-0.028003765	Eh

Report data

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