pyrazoxyfen_CONF27_water

Title:	pyrazoxyfen_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376656
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_CONF27_water
Cl	0.695067	0.396372	1.623671
Cl	5.743254	1.372275	0.155209
O	-2.768577	-1.804725	-0.915492
O	-0.237252	-0.197678	-2.193658
O	-2.658015	-0.188471	1.214609
N	-1.646319	-3.354675	0.290303
N	-0.420773	-3.740433	0.695165
C	-0.268018	-1.837754	-0.506027
C	-1.609003	-2.240352	-0.436710
C	0.415783	-2.837994	0.249864
C	0.302998	-0.731985	-1.235528
C	1.654732	-0.230212	-0.835991
C	1.871829	-2.995713	0.513998
C	-2.825975	-4.102163	0.657858
C	-3.011852	-0.425953	-1.113205
C	-2.784154	0.379029	0.150700
C	1.928702	0.308956	0.415491
C	2.669135	-0.231420	-1.788654
C	-2.723923	1.852646	0.029001
C	3.180775	0.811234	0.730338
C	3.933556	0.247060	-1.496293
C	4.174399	0.764007	-0.233102
C	-2.371414	2.607451	1.150246
C	-2.997367	2.504701	-1.174493
C	-2.281296	3.985482	1.064190
C	-2.915728	3.885839	-1.254656
C	-2.552438	4.626790	-0.138662
H	2.240654	-2.266935	1.236208
H	2.062608	-3.986890	0.922903
H	2.464896	-2.885435	-0.393241
H	-2.526707	-4.874541	1.358548
H	-3.555374	-3.454555	1.140496
H	-3.283427	-4.573472	-0.210069
H	-2.428342	-0.045409	-1.948442
H	-4.067440	-0.350162	-1.385592
H	2.472090	-0.634912	-2.773305
H	3.373294	1.234577	1.706398
H	4.714097	0.221614	-2.244031
H	-2.159183	2.115481	2.089899
H	-3.282226	1.951751	-2.059835
H	-1.997532	4.562026	1.934488
H	-3.132082	4.382286	-2.190989
H	-2.479809	5.704374	-0.205961

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	1.728929
Cl2	C22	1.726870
O3	C15	1.413961
O3	C9	1.328012
O4	C11	1.222852
O5	C16	1.212382
N6	N7	1.347103
N6	C9	1.331036
N6	C14	1.444099
N7	C10	1.308631
C8	C10	1.428088
C8	C11	1.442552
C8	C9	1.401831
C10	C13	1.488191
C11	C12	1.496192
C12	C18	1.391611
C12	C17	1.389953
C13	H29	1.089051
C13	H28	1.090292
C13	H30	1.089483
C14	H32	1.088282
C14	H31	1.084940
C14	H33	1.088435
C15	C16	1.515684
C15	H34	1.087621
C15	H35	1.092797
C16	C19	1.479860
C17	C20	1.385315
C18	C21	1.383177
C18	H36	1.082206
C19	C23	1.396848
C19	C24	1.395831
C20	H37	1.081192
C20	C22	1.384823
C21	C22	1.385962
C21	H38	1.081205
C23	H39	1.081677
C23	C25	1.383653
C24	C26	1.385869
C24	H40	1.082002
C25	C27	1.389837
C25	H41	1.081824
C26	C27	1.387959
C26	H42	1.081660
C27	H43	1.082124

Solvation input


CPCM Dielectric	-0.03834955Eh
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	-2027.44365180	Eh
Nuclear Repulsion	2799.82664248	Eh
Electronic Energy	-4827.27029428	Eh
One Electron Energy	-8348.34496961	Eh
Two Electron Energy	3521.07467533	Eh
Potential Energy	-4048.93551139	Eh
Kinetic Energy	2021.49185959	Eh
Virial Ratio	2.00294426
Dispersion correction	-0.026133722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.29373	19.56196	-0.73178
y	-5.21210	6.16969	0.95759
z	-4.64517	3.67987	-0.96530
μ [Debye]			3.92481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4436518	Eh
Final Single Point Energy	-2027.46978552
CPCM Dielectric	-0.03834955	Eh
Nuclear Repulsion	2799.82664248	Eh
Dispersion correction	-0.026133722	Eh

Report data

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