pyrazoxyfen_CONF28_water

Title:	pyrazoxyfen_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376655
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_CONF28_water
Cl	0.814655	0.626449	1.341514
Cl	5.965817	1.065002	-0.046289
O	-2.671947	-1.724111	-0.982473
O	-0.111238	-0.309286	-2.345323
O	-2.553153	-0.177361	1.197051
N	-1.615490	-3.254457	0.315939
N	-0.405003	-3.654320	0.754290
C	-0.183505	-1.829859	-0.552019
C	-1.536193	-2.181762	-0.466817
C	0.463372	-2.805531	0.264666
C	0.420318	-0.798736	-1.358955
C	1.794027	-0.330709	-0.996160
C	1.911046	-2.991908	0.553033
C	-2.823712	-3.918981	0.745881
C	-2.894729	-0.336800	-1.141110
C	-2.745841	0.420569	0.160205
C	2.075329	0.320890	0.197861
C	2.825358	-0.502010	-1.913210
C	-2.835721	1.897035	0.107243
C	3.353309	0.761739	0.499737
C	4.114415	-0.085466	-1.632572
C	4.363936	0.539220	-0.420953
C	-3.231137	2.568423	-1.050732
C	-2.512944	2.633364	1.248863
C	-3.302823	3.952361	-1.065046
C	-2.576652	4.015479	1.228306
C	-2.972443	4.676889	0.071649
H	2.062600	-3.945065	1.057165
H	2.511471	-2.992308	-0.355947
H	2.303834	-2.210102	1.203574
H	-3.483734	-3.221369	1.258647
H	-3.352960	-4.362105	-0.095180
H	-2.542392	-4.707108	1.436376
H	-2.250769	0.084224	-1.913086
H	-3.925467	-0.244975	-1.490547
H	2.622962	-0.993285	-2.855968
H	3.553122	1.271120	1.432215
H	4.906913	-0.244157	-2.350261
H	-3.493391	2.025925	-1.949617
H	-2.203297	2.126750	2.153186
H	-3.614910	4.464343	-1.965244
H	-2.316461	4.579741	2.113747
H	-3.023188	5.757633	0.057171

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	1.729337
Cl2	C22	1.727091
O3	C15	1.414012
O3	C9	1.328639
O4	C11	1.222716
O5	C16	1.212311
N6	N7	1.348080
N6	C9	1.330289
N6	C14	1.444383
N7	C10	1.309294
C8	C10	1.427361
C8	C11	1.441861
C8	C9	1.400307
C10	C13	1.487835
C11	C12	1.495910
C12	C18	1.390672
C12	C17	1.389028
C13	H28	1.088865
C13	H30	1.090278
C13	H29	1.089383
C14	H31	1.088678
C14	H33	1.084928
C14	H32	1.088047
C15	C16	1.513009
C15	H34	1.089905
C15	H35	1.092227
C16	C19	1.480147
C17	C20	1.385175
C18	C21	1.383450
C18	H36	1.082177
C19	C24	1.396303
C19	C23	1.395716
C20	H37	1.081161
C20	C22	1.385118
C21	C22	1.385826
C21	H38	1.080885
C23	C25	1.385867
C23	H39	1.082162
C24	C26	1.383735
C24	H40	1.081822
C25	C27	1.387864
C25	H41	1.081610
C26	C27	1.389953
C26	H42	1.081710
C27	H43	1.082032

Solvation input


CPCM Dielectric	-0.03901955Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44484119	Eh
Nuclear Repulsion	2781.48293663	Eh
Electronic Energy	-4808.92777782	Eh
One Electron Energy	-8311.52362050	Eh
Two Electron Energy	3502.59584268	Eh
Potential Energy	-4048.93938301	Eh
Kinetic Energy	2021.49454182	Eh
Virial Ratio	2.00294351
Dispersion correction	-0.025752826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.86962	20.98212	-0.88750
y	-4.70778	5.72359	1.01581
z	-2.60559	1.82715	-0.77844
μ [Debye]			3.95859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44484119	Eh
Final Single Point Energy	-2027.47059401
CPCM Dielectric	-0.03901955	Eh
Nuclear Repulsion	2781.48293663	Eh
Dispersion correction	-0.025752826	Eh

Report data

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