pyrazoxyfen_CONF2_water

Title:	pyrazoxyfen_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376671
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_CONF2_water
Cl	0.561714	0.694792	1.425256
Cl	5.765376	1.253375	0.305612
O	-2.726759	-1.801061	-0.988314
O	-0.138607	-0.354888	-2.279660
O	-2.791142	-0.264924	1.202674
N	-1.682537	-3.297512	0.365079
N	-0.480420	-3.660922	0.851836
C	-0.257345	-1.839493	-0.457697
C	-1.601206	-2.230488	-0.425648
C	0.383170	-2.791000	0.391789
C	0.354894	-0.804824	-1.256141
C	1.694392	-0.289747	-0.832088
C	1.822655	-2.932821	0.740550
C	-2.883873	-4.008988	0.732377
C	-2.953497	-0.414900	-1.155234
C	-2.853667	0.341421	0.154449
C	1.890392	0.399416	0.358334
C	2.780439	-0.458217	-1.684089
C	-2.839649	1.819994	0.097359
C	3.136170	0.887186	0.716799
C	4.039762	0.001420	-1.342819
C	4.202716	0.669189	-0.139434
C	-2.683534	2.536181	1.286214
C	-2.962392	2.515171	-1.106645
C	-2.642075	3.918610	1.268615
C	-2.924258	3.900345	-1.120446
C	-2.760098	4.603071	0.064622
H	2.168518	-2.128097	1.389892
H	1.978640	-3.872513	1.267915
H	2.458146	-2.933973	-0.144550
H	-3.645266	-3.316129	1.084518
H	-3.279155	-4.580183	-0.105844
H	-2.634958	-4.693028	1.536768
H	-2.290232	0.000092	-1.911689
H	-3.975297	-0.324680	-1.530300
H	2.644230	-0.981759	-2.621417
H	3.268561	1.427968	1.643609
H	4.877056	-0.155985	-2.008022
H	-2.589048	2.010303	2.226838
H	-3.089577	1.992910	-2.045410
H	-2.515915	4.465453	2.193347
H	-3.018278	4.429608	-2.059012
H	-2.723141	5.684278	0.051052

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	1.729438
Cl2	C22	1.726628
O3	C15	1.414466
O3	C9	1.329613
O4	C11	1.222120
O5	C16	1.212575
N6	C9	1.330565
N6	N7	1.346880
N6	C14	1.443715
N7	C10	1.309273
C8	C10	1.427323
C8	C11	1.443222
C8	C9	1.399952
C10	C13	1.487906
C11	C12	1.496456
C12	C18	1.390606
C12	C17	1.389412
C13	H29	1.088791
C13	H28	1.090343
C13	H30	1.089611
C14	H31	1.088015
C14	H33	1.084857
C14	H32	1.088635
C15	C16	1.515670
C15	H34	1.088284
C15	H35	1.092195
C16	C19	1.479741
C17	C20	1.385056
C18	C21	1.383339
C18	H36	1.082235
C19	C23	1.396665
C19	C24	1.395694
C20	H37	1.081180
C20	C22	1.384983
C21	C22	1.385859
C21	H38	1.080894
C23	H39	1.081780
C23	C25	1.383163
C24	C26	1.385768
C24	H40	1.081764
C25	C27	1.389970
C25	H41	1.081704
C26	C27	1.387501
C26	H42	1.081603
C27	H43	1.081924

Solvation input


CPCM Dielectric	-0.03856528Eh
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	-2027.44442051	Eh
Nuclear Repulsion	2796.83031388	Eh
Electronic Energy	-4824.27473439	Eh
One Electron Energy	-8342.18736623	Eh
Two Electron Energy	3517.91263184	Eh
Potential Energy	-4048.94568462	Eh
Kinetic Energy	2021.50126411	Eh
Virial Ratio	2.00293997
Dispersion correction	-0.026195467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38228	19.72747	-0.65481
y	-5.47437	6.50032	1.02596
z	-3.30863	2.52136	-0.78728
μ [Debye]			3.68444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44442051	Eh
Final Single Point Energy	-2027.47061598
CPCM Dielectric	-0.03856528	Eh
Nuclear Repulsion	2796.83031388	Eh
Dispersion correction	-0.026195467	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License