pyrazoxyfen_CONF25_gas

Title:	pyrazoxyfen_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376776
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_CONF25_gas
Cl	2.222970	-0.235940	3.120446
Cl	5.546536	1.111941	-0.848983
O	-2.876797	-1.828307	0.071649
O	-0.552003	0.072895	1.577213
O	-1.822425	-0.136855	-1.712146
N	-1.604402	-3.654893	-0.271455
N	-0.350101	-4.141622	-0.222792
C	-0.367390	-1.974918	0.414456
C	-1.669660	-2.376621	0.105848
C	0.405849	-3.150490	0.167302
C	0.108559	-0.700746	0.914086
C	1.499454	-0.311091	0.514254
C	1.866747	-3.370474	0.363638
C	-2.690924	-4.481087	-0.729570
C	-3.085769	-0.453059	0.265773
C	-2.405296	0.392747	-0.798159
C	2.494895	-0.006675	1.433202
C	1.782697	-0.167658	-0.839411
C	-2.513309	1.868327	-0.679049
C	3.746550	0.422185	1.021854
C	3.018132	0.278969	-1.274252
C	3.992724	0.569525	-0.333008
C	-3.119450	2.488290	0.411496
C	-1.994352	2.655761	-1.706140
C	-3.210848	3.869133	0.471603
C	-2.084556	4.034088	-1.644573
C	-2.694734	4.643185	-0.556168
H	2.082860	-4.434033	0.281086
H	2.465321	-2.845631	-0.381165
H	2.198789	-3.030386	1.344629
H	-3.488791	-4.528886	0.009635
H	-3.101450	-4.109430	-1.667890
H	-2.291065	-5.477793	-0.885024
H	-4.166918	-0.312056	0.189140
H	-2.771837	-0.143369	1.263032
H	1.012907	-0.405775	-1.562870
H	4.516992	0.637538	1.748303
H	3.221813	0.396521	-2.329041
H	-3.514606	1.906987	1.233753
H	-1.521677	2.177637	-2.553179
H	-3.678668	4.340634	1.325144
H	-1.678174	4.637179	-2.445382
H	-2.764186	5.721885	-0.507556

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	1.724325
Cl2	C22	1.724754
O3	C15	1.404514
O3	C9	1.326272
O4	C11	1.214331
O5	C16	1.206478
N6	N7	1.346308
N6	C14	1.439790
N6	C9	1.334390
N7	C10	1.306130
C8	C11	1.449024
C8	C10	1.428619
C8	C9	1.397323
C10	C13	1.490357
C11	C12	1.498761
C12	C17	1.388538
C12	C18	1.390399
C13	H30	1.090071
C13	H29	1.090175
C13	H28	1.088429
C14	H33	1.085116
C14	H32	1.089543
C14	H31	1.088715
C15	C16	1.519994
C15	H35	1.090407
C15	H34	1.092995
C16	C19	1.484315
C17	C20	1.385557
C18	C21	1.383785
C18	H36	1.082899
C19	C24	1.394376
C19	C23	1.393216
C20	C22	1.384905
C20	H37	1.080595
C21	C22	1.385710
C21	H38	1.080687
C23	C25	1.385169
C23	H39	1.081743
C24	C26	1.382647
C24	H40	1.081434
C25	H41	1.081527
C25	C27	1.386306
C26	H42	1.081739
C26	C27	1.388503
C27	H43	1.082026

Total SCF energy

	Value	Units
Total Energy	-2027.42534554	Eh
Nuclear Repulsion	2752.38349503	Eh
Electronic Energy	-4779.80884057	Eh
One Electron Energy	-8252.16695982	Eh
Two Electron Energy	3472.35811926	Eh
Potential Energy	-4048.98504648	Eh
Kinetic Energy	2021.55970095	Eh
Virial Ratio	2.00290154
Dispersion correction	-0.024921181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.23002	23.90397	-1.32605
y	-4.43902	5.05476	0.61574
z	-8.84729	8.51305	-0.33424
μ [Debye]			3.81207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42534554	Eh
Final Single Point Energy	-2027.45026672
Nuclear Repulsion	2752.38349503	Eh
Dispersion correction	-0.024921181	Eh

Report data

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