pyrazoxyfen_CONF145_water

Title:	pyrazoxyfen_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376692
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_CONF145_water
Cl	2.530060	-2.133726	0.891040
Cl	3.527631	3.105122	1.276916
O	-0.727519	-1.184712	1.548139
O	0.816665	-1.498237	-2.667301
O	-2.804751	-0.253050	0.039884
N	-1.566410	-3.146884	0.780341
N	-1.563059	-3.997892	-0.264971
C	-0.285300	-2.198759	-0.730560
C	-0.829229	-2.062342	0.552137
C	-0.817187	-3.440794	-1.185469
C	0.636138	-1.369241	-1.464654
C	1.393214	-0.294804	-0.754121
C	-0.594952	-4.122299	-2.486332
C	-2.359925	-3.413841	1.957094
C	-0.906745	0.210683	1.384682
C	-2.015635	0.582518	0.425930
C	2.243985	-0.526783	0.321680
C	1.264061	1.009365	-1.225069
C	-2.076795	1.990229	-0.026474
C	2.914336	0.511259	0.948688
C	1.909613	2.065569	-0.608349
C	2.722809	1.802003	0.482287
C	-2.853648	2.301463	-1.143748
C	-1.372057	3.004256	0.623490
C	-2.911425	3.602738	-1.611123
C	-1.447374	4.309182	0.163832
C	-2.212059	4.608744	-0.955721
H	-1.069610	-5.101978	-2.478297
H	-1.013161	-3.550467	-3.314573
H	0.466232	-4.261230	-2.692968
H	-1.733066	-3.538028	2.837662
H	-3.071866	-2.609347	2.132927
H	-2.908290	-4.334452	1.787032
H	-1.167681	0.589836	2.376273
H	0.026583	0.694160	1.103084
H	0.616725	1.208386	-2.069018
H	3.574980	0.314034	1.781806
H	1.773452	3.074721	-0.971014
H	-3.399065	1.523535	-1.661237
H	-0.766125	2.792296	1.494870
H	-3.502137	3.833923	-2.487360
H	-0.905036	5.091210	0.677686
H	-2.261443	5.626235	-1.320185

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	1.728663
Cl2	C22	1.725483
O3	C9	1.331390
O3	C15	1.416322
O4	C11	1.222943
O5	C16	1.212398
N6	N7	1.347925
N6	C14	1.444188
N6	C9	1.331069
N7	C10	1.309198
C8	C9	1.399921
C8	C10	1.425657
C8	C11	1.440848
C10	C13	1.485289
C11	C12	1.494134
C12	C18	1.392598
C12	C17	1.391033
C13	H30	1.090005
C13	H29	1.089896
C13	H28	1.088639
C14	H31	1.088014
C14	H32	1.088571
C14	H33	1.084965
C15	C16	1.512317
C15	H34	1.093205
C15	H35	1.088186
C16	C19	1.479885
C17	C20	1.385655
C18	H36	1.082083
C18	C21	1.382985
C19	C24	1.395478
C19	C23	1.395947
C20	H37	1.081404
C20	C22	1.385725
C21	H38	1.080950
C21	C22	1.385728
C23	C25	1.383869
C23	H39	1.081872
C24	C26	1.385565
C24	H40	1.082305
C25	C27	1.389501
C25	H41	1.081748
C26	H42	1.081547
C26	C27	1.388481
C27	H43	1.081925

Solvation input


CPCM Dielectric	-0.04497235Eh
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	-2027.44140584	Eh
Nuclear Repulsion	2846.79863213	Eh
Electronic Energy	-4874.24003797	Eh
One Electron Energy	-8440.42593690	Eh
Two Electron Energy	3566.18589894	Eh
Potential Energy	-4048.93211897	Eh
Kinetic Energy	2021.49071314	Eh
Virial Ratio	2.00294372
Dispersion correction	-0.028089273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.21659	22.88510	-0.33149
y	0.13818	3.03753	3.17571
z	-5.55131	7.70205	2.15073
μ [Debye]			9.78532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44140584	Eh
Final Single Point Energy	-2027.46949511
CPCM Dielectric	-0.04497235	Eh
Nuclear Repulsion	2846.79863213	Eh
Dispersion correction	-0.028089273	Eh

Report data

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