pyrazoxyfen_CONF45_gas

Title:	pyrazoxyfen_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376766
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_CONF45_gas
Cl	2.302847	-2.420135	-1.816275
Cl	6.612991	0.075491	0.159405
O	-2.409958	-0.992318	-0.931251
O	0.209287	0.689409	-1.387466
O	-3.635378	0.135152	1.187342
N	-1.764566	-2.427170	0.724767
N	-0.715978	-2.793480	1.479578
C	-0.128669	-1.085476	0.129068
C	-1.477705	-1.406685	-0.078731
C	0.273043	-2.006252	1.145483
C	0.661686	-0.130865	-0.610611
C	2.149003	-0.128925	-0.396441
C	1.576898	-2.158154	1.851355
C	-3.024494	-3.117305	0.844046
C	-2.736270	0.377764	-0.999706
C	-3.447653	0.867443	0.247236
C	2.980159	-1.101723	-0.931621
C	2.732003	0.928710	0.290254
C	-3.902451	2.283297	0.258914
C	4.355427	-1.049510	-0.769631
C	4.101041	0.998761	0.477992
C	4.903417	0.003256	-0.056916
C	-3.611150	3.170170	-0.776592
C	-4.650373	2.730170	1.347852
C	-4.063704	4.478747	-0.725614
C	-5.103571	4.035492	1.395837
C	-4.811202	4.911801	0.358888
H	1.969232	-1.204606	2.201943
H	1.436109	-2.808624	2.712628
H	2.337239	-2.611364	1.215752
H	-3.821532	-2.415783	1.074648
H	-3.267173	-3.651268	-0.073633
H	-2.922328	-3.831897	1.653949
H	-1.846149	0.979753	-1.197441
H	-3.401113	0.480206	-1.860765
H	2.099450	1.708160	0.695287
H	4.986586	-1.815846	-1.196574
H	4.540571	1.820742	1.025014
H	-3.022391	2.857509	-1.629209
H	-4.873773	2.043791	2.153302
H	-3.830261	5.160258	-1.532373
H	-5.685609	4.373127	2.242842
H	-5.165456	5.933457	0.397417

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	1.726144
Cl2	C22	1.724719
O3	C15	1.410067
O3	C9	1.329506
O4	C11	1.216971
O5	C16	1.206354
N6	C9	1.330146
N6	N7	1.342929
N6	C14	1.441504
N7	C10	1.307482
C8	C11	1.443284
C8	C9	1.402232
C8	C10	1.429091
C10	C13	1.490425
C11	C12	1.502659
C12	C18	1.389255
C12	C17	1.386930
C13	H30	1.089729
C13	H28	1.089078
C13	H29	1.088450
C14	H33	1.084907
C14	H31	1.086545
C14	H32	1.089103
C15	C16	1.516811
C15	H34	1.092614
C15	H35	1.092672
C16	C19	1.487152
C17	C20	1.385759
C18	C21	1.383625
C18	H36	1.082459
C19	C23	1.394157
C19	C24	1.394586
C20	C22	1.384403
C20	H37	1.080700
C21	H38	1.080774
C21	C22	1.385988
C23	H39	1.082289
C23	C25	1.385560
C24	H40	1.081561
C24	C26	1.382591
C25	C27	1.386519
C25	H41	1.081579
C26	C27	1.388762
C26	H42	1.081750
C27	H43	1.082017

Total SCF energy

	Value	Units
Total Energy	-2027.42740629	Eh
Nuclear Repulsion	2669.28313793	Eh
Electronic Energy	-4696.71054422	Eh
One Electron Energy	-8085.73159986	Eh
Two Electron Energy	3389.02105564	Eh
Potential Energy	-4048.98037542	Eh
Kinetic Energy	2021.55296913	Eh
Virial Ratio	2.00290590
Dispersion correction	-0.023489521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.52934	30.51150	-1.01785
y	9.71529	-8.60828	1.10701
z	9.67533	-9.62358	0.05174
μ [Debye]			3.82467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42740629	Eh
Final Single Point Energy	-2027.45089581
Nuclear Repulsion	2669.28313793	Eh
Dispersion correction	-0.023489521	Eh

Report data

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