pyrazoxyfen_CONF55_gas

Title:	pyrazoxyfen_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376760
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_CONF55_gas
Cl	2.476540	-2.261617	-2.030926
Cl	6.396740	0.480977	0.389625
O	-2.542955	-1.179089	-0.898593
O	0.078429	0.432367	-1.568782
O	-3.497041	0.088923	1.273085
N	-1.810934	-2.608701	0.715782
N	-0.725489	-2.980631	1.415288
C	-0.205542	-1.264368	0.045071
C	-1.562053	-1.591110	-0.102641
C	0.244765	-2.190230	1.038344
C	0.547364	-0.297969	-0.716180
C	2.013356	-0.153737	-0.415950
C	1.587345	-2.366862	1.660231
C	-3.075012	-3.268787	0.923134
C	-2.833184	0.195384	-1.005255
C	-3.372966	0.774861	0.288536
C	2.970811	-0.966207	-1.002289
C	2.439702	0.874481	0.413932
C	-3.736888	2.216724	0.286202
C	4.323166	-0.781358	-0.764073
C	3.783453	1.077317	0.675350
C	4.716507	0.242962	0.080199
C	-3.543893	3.031731	-0.828431
C	-4.290945	2.765633	1.442223
C	-3.898723	4.370281	-0.787558
C	-4.644762	4.101869	1.481380
C	-4.448913	4.906383	0.366364
H	1.979132	-1.437432	2.070970
H	1.505550	-3.091455	2.468044
H	2.319737	-2.744342	0.947227
H	-2.933311	-3.988832	1.722114
H	-3.835570	-2.547689	1.212668
H	-3.397930	-3.792316	0.024478
H	-1.957086	0.752875	-1.343806
H	-3.597114	0.274385	-1.782765
H	1.705426	1.524720	0.871907
H	5.055079	-1.425236	-1.230527
H	4.102438	1.876887	1.328673
H	-3.107941	2.639356	-1.737784
H	-4.439940	2.135105	2.308318
H	-3.742581	4.994605	-1.656852
H	-5.073508	4.519763	2.382339
H	-4.724265	5.952302	0.398150

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	1.726408
Cl2	C22	1.724987
O3	C15	1.408824
O3	C9	1.328710
O4	C11	1.216643
O5	C16	1.206334
N6	C9	1.329379
N6	N7	1.343812
N6	C14	1.441042
N7	C10	1.306986
C8	C10	1.430590
C8	C9	1.403104
C8	C11	1.442324
C10	C13	1.490122
C11	C12	1.503354
C12	C17	1.385865
C12	C18	1.388419
C13	H28	1.089056
C13	H29	1.088250
C13	H30	1.089616
C14	H31	1.084856
C14	H32	1.087318
C14	H33	1.089009
C15	C16	1.516922
C15	H34	1.092227
C15	H35	1.092864
C16	C19	1.487082
C17	C20	1.385561
C18	C21	1.383889
C18	H36	1.082457
C19	C23	1.394235
C19	C24	1.394512
C20	C22	1.384465
C20	H37	1.080673
C21	H38	1.080692
C21	C22	1.385981
C23	H39	1.082098
C23	C25	1.385385
C24	H40	1.081613
C24	C26	1.382840
C25	C27	1.386236
C25	H41	1.081588
C26	C27	1.388834
C26	H42	1.081751
C27	H43	1.082024

Total SCF energy

	Value	Units
Total Energy	-2027.42753504	Eh
Nuclear Repulsion	2676.88220607	Eh
Electronic Energy	-4704.30974111	Eh
One Electron Energy	-8100.87931190	Eh
Two Electron Energy	3396.56957079	Eh
Potential Energy	-4048.98441528	Eh
Kinetic Energy	2021.55688023	Eh
Virial Ratio	2.00290403
Dispersion correction	-0.023584789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.13561	30.03313	-1.10248
y	7.82763	-6.72343	1.10420
z	9.76103	-9.63696	0.12407
μ [Debye]			3.97862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42753504	Eh
Final Single Point Energy	-2027.45111983
Nuclear Repulsion	2676.88220607	Eh
Dispersion correction	-0.023584789	Eh

Report data

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