pyrazoxyfen_CONF182_water

Title:	pyrazoxyfen_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376678
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_CONF182_water
Cl	2.380294	-1.564152	1.441106
Cl	2.449672	3.747297	0.781944
O	-0.797001	-1.111622	1.272587
O	1.443517	-1.997476	-2.353108
O	-2.267774	-0.186437	-1.012739
N	-1.627653	-3.229103	0.715295
N	-1.434186	-4.210278	-0.189220
C	-0.050310	-2.491448	-0.624970
C	-0.837085	-2.181097	0.483512
C	-0.490023	-3.792283	-0.996389
C	0.929071	-1.672449	-1.292533
C	1.295210	-0.338258	-0.715066
C	-0.017116	-4.650089	-2.111662
C	-2.618995	-3.389181	1.753407
C	-1.902248	-0.201306	1.302609
C	-2.027140	0.501976	-0.039354
C	1.951553	-0.179488	0.498669
C	1.032951	0.797655	-1.474045
C	-1.845427	1.962125	-0.154532
C	2.315058	1.071151	0.969886
C	1.376485	2.060469	-1.024743
C	2.014153	2.181412	0.197761
C	-1.332761	2.740339	0.883305
C	-2.142120	2.569557	-1.378943
C	-1.119675	4.098511	0.699892
C	-1.935280	3.924021	-1.556448
C	-1.420517	4.691488	-0.516405
H	1.053878	-4.840438	-2.042258
H	-0.534017	-5.607884	-2.093324
H	-0.200331	-4.184763	-3.080140
H	-2.328047	-2.829592	2.638253
H	-3.598546	-3.052250	1.417587
H	-2.676824	-4.441049	2.016136
H	-2.848033	-0.711036	1.505447
H	-1.699467	0.457088	2.139727
H	0.528181	0.697238	-2.426133
H	2.829647	1.174757	1.915148
H	1.141696	2.933240	-1.617733
H	-1.072373	2.304914	1.837490
H	-2.538374	1.979749	-2.194538
H	-0.712156	4.690228	1.507742
H	-2.172130	4.385558	-2.505660
H	-1.253803	5.751223	-0.658112

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	1.728959
Cl2	C22	1.727120
O3	C9	1.329670
O3	C15	1.432183
O4	C11	1.222750
O5	C16	1.216263
N6	C9	1.333056
N6	N7	1.348437
N6	C14	1.444320
N7	C10	1.310605
C8	C9	1.394297
C8	C11	1.440690
C8	C10	1.422488
C10	C13	1.484354
C11	C12	1.499197
C12	C17	1.388937
C12	C18	1.391089
C13	H28	1.089990
C13	H30	1.089975
C13	H29	1.088528
C14	H31	1.086620
C14	H33	1.085724
C14	H32	1.088953
C15	C16	1.520220
C15	H34	1.093379
C15	H35	1.084145
C16	C19	1.475914
C17	C20	1.385020
C18	H36	1.082288
C18	C21	1.383686
C19	C23	1.394829
C19	C24	1.398636
C20	H37	1.081229
C20	C22	1.385424
C21	H38	1.080968
C21	C22	1.384111
C23	C25	1.386967
C23	H39	1.080678
C24	C26	1.381616
C24	H40	1.081705
C25	C27	1.386184
C25	H41	1.081121
C26	C27	1.391286
C26	H42	1.081720
C27	H43	1.082087

Solvation input


CPCM Dielectric	-0.04725545Eh
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	-2027.43929485	Eh
Nuclear Repulsion	2896.00216573	Eh
Electronic Energy	-4923.44146058	Eh
One Electron Energy	-8539.72965407	Eh
Two Electron Energy	3616.28819349	Eh
Potential Energy	-4048.95576477	Eh
Kinetic Energy	2021.51646992	Eh
Virial Ratio	2.00292989
Dispersion correction	-0.030254413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74025	19.66250	-2.07775
y	-4.59191	7.31476	2.72284
z	-4.23856	6.90165	2.66309
μ [Debye]			11.02771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.43929485	Eh
Final Single Point Energy	-2027.46954926
CPCM Dielectric	-0.04725545	Eh
Nuclear Repulsion	2896.00216573	Eh
Dispersion correction	-0.030254413	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License