pyrazoxyfen_CONF6_gas

Title:	pyrazoxyfen_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376759
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_CONF6_gas
Cl	0.645827	0.659346	-1.356381
Cl	5.917077	1.123501	-0.538215
O	-2.537497	-1.699076	1.413532
O	0.131327	-0.256971	2.390467
O	-2.962736	-0.371307	-0.870674
N	-1.672070	-3.233015	-0.029385
N	-0.540847	-3.613316	-0.649376
C	-0.145461	-1.798132	0.631820
C	-1.489573	-2.164992	0.742035
C	0.380014	-2.759953	-0.285479
C	0.547183	-0.763517	1.364882
C	1.880077	-0.308395	0.849301
C	1.763660	-2.923800	-0.813282
C	-2.923834	-3.884753	-0.316845
C	-2.724745	-0.305483	1.488012
C	-2.863026	0.323492	0.109987
C	2.024697	0.356176	-0.361234
C	3.007790	-0.481338	1.642683
C	-2.886407	1.806613	0.027749
C	3.260681	0.808037	-0.795715
C	4.256038	-0.057778	1.224095
C	4.370782	0.583212	0.000527
C	-2.726245	2.620316	1.147860
C	-3.070568	2.398270	-1.221842
C	-2.753200	3.999893	1.021686
C	-3.095541	3.774887	-1.346527
C	-2.936799	4.578142	-0.224584
H	2.512342	-2.930908	-0.021970
H	1.826999	-3.866713	-1.352944
H	2.029192	-2.124825	-1.505607
H	-3.379644	-4.282054	0.588204
H	-3.613873	-3.187612	-0.789646
H	-2.712486	-4.702667	-0.997790
H	-3.660162	-0.158600	2.034687
H	-1.927616	0.161324	2.067639
H	2.904818	-0.968616	2.603341
H	3.352668	1.330355	-1.737293
H	5.127903	-0.214759	1.842964
H	-2.568388	2.193920	2.129490
H	-3.191922	1.768469	-2.092690
H	-2.624021	4.622464	1.896579
H	-3.236855	4.225649	-2.319659
H	-2.953632	5.655557	-0.323285

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	1.727285
Cl2	C22	1.724292
O3	C15	1.408088
O3	C9	1.328958
O4	C11	1.217107
O5	C16	1.205978
N6	N7	1.344873
N6	C9	1.330063
N6	C14	1.440246
N7	C10	1.307147
C8	C11	1.444840
C8	C9	1.397630
C8	C10	1.429217
C10	C13	1.489932
C11	C12	1.499855
C12	C18	1.389641
C12	C17	1.388512
C13	H28	1.089381
C13	H30	1.090038
C13	H29	1.088270
C14	H31	1.088451
C14	H33	1.085052
C14	H32	1.088899
C15	H34	1.093359
C15	H35	1.090546
C15	C16	1.521080
C16	C19	1.485583
C17	C20	1.385860
C18	C21	1.383019
C18	H36	1.082085
C19	C23	1.393705
C19	C24	1.394794
C20	C22	1.384511
C20	H37	1.080670
C21	C22	1.386057
C21	H38	1.080644
C23	C25	1.385597
C23	H39	1.081818
C24	H40	1.081551
C24	C26	1.382478
C25	H41	1.081536
C25	C27	1.386099
C26	H42	1.081731
C26	C27	1.388947
C27	H43	1.082057

Total SCF energy

	Value	Units
Total Energy	-2027.42696037	Eh
Nuclear Repulsion	2784.98441472	Eh
Electronic Energy	-4812.41137509	Eh
One Electron Energy	-8317.29702426	Eh
Two Electron Energy	3504.88564916	Eh
Potential Energy	-4048.99046457	Eh
Kinetic Energy	2021.56350419	Eh
Virial Ratio	2.00290046
Dispersion correction	-0.025837721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.18745	20.58141	-0.60604
y	-4.70642	5.47815	0.77173
z	3.52879	-3.20758	0.32120
μ [Debye]			2.62437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42696037	Eh
Final Single Point Energy	-2027.45279809
Nuclear Repulsion	2784.98441472	Eh
Dispersion correction	-0.025837721	Eh

Report data

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