pyrazoxyfen_CONF148_water

Title:	pyrazoxyfen_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376689
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_CONF148_water
Cl	2.411837	-2.223326	-1.035901
Cl	3.061587	2.956894	-2.222124
O	-0.952956	-1.455035	-1.153270
O	1.445239	-1.227192	2.663907
O	-2.676364	-0.194314	0.552817
N	-1.660441	-3.217853	0.082422
N	-1.452626	-3.900465	1.225005
C	-0.072330	-2.118938	1.129085
C	-0.872265	-2.149792	-0.020601
C	-0.517128	-3.253033	1.871591
C	0.981581	-1.224043	1.532273
C	1.522705	-0.222718	0.563221
C	-0.040514	-3.748169	3.187933
C	-2.688051	-3.621080	-0.849316
C	-1.105870	-0.049053	-1.217272
C	-2.006061	0.530129	-0.151483
C	2.174268	-0.563651	-0.616137
C	1.407631	1.125497	0.890454
C	-2.024824	2.003900	-0.009362
C	2.665340	0.405801	-1.476293
C	1.871764	2.113481	0.041315
C	2.490717	1.739111	-1.140576
C	-2.654036	2.562074	1.104575
C	-1.423592	2.844233	-0.947951
C	-2.669878	3.934555	1.282027
C	-1.452533	4.218411	-0.773612
C	-2.070979	4.764776	0.342414
H	-0.246811	-3.034855	3.985722
H	-0.541356	-4.683178	3.433564
H	1.034226	-3.930157	3.185418
H	-2.263423	-3.897868	-1.811985
H	-3.195943	-4.483570	-0.430761
H	-3.413192	-2.822042	-0.992502
H	-0.138520	0.448864	-1.218359
H	-1.557498	0.151366	-2.192816
H	0.914115	1.410251	1.810475
H	3.171224	0.124902	-2.389704
H	1.745832	3.156031	0.297135
H	-3.119686	1.922756	1.842820
H	-0.934075	2.444539	-1.826219
H	-3.148281	4.358621	2.154496
H	-0.988744	4.862022	-1.508783
H	-2.084529	5.837721	0.481972

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	1.728341
Cl2	C22	1.725872
O3	C15	1.415720
O3	C9	1.331217
O4	C11	1.222941
O5	C16	1.212502
N6	C14	1.444545
N6	N7	1.347087
N6	C9	1.331386
N7	C10	1.308586
C8	C11	1.440183
C8	C9	1.400937
C8	C10	1.426651
C10	C13	1.484950
C11	C12	1.494834
C12	C17	1.389840
C12	C18	1.392123
C13	H30	1.090042
C13	H28	1.089882
C13	H29	1.088770
C14	H32	1.084911
C14	H33	1.088482
C14	H31	1.087958
C15	C16	1.510530
C15	H35	1.093536
C15	H34	1.087975
C16	C19	1.480727
C17	C20	1.385950
C18	C21	1.382957
C18	H36	1.082165
C19	C24	1.395919
C19	C23	1.395823
C20	H37	1.081269
C20	C22	1.385971
C21	H38	1.080839
C21	C22	1.385685
C23	C25	1.383996
C23	H39	1.081926
C24	H40	1.082006
C24	C26	1.385495
C25	H41	1.081621
C25	C27	1.389539
C26	H42	1.081578
C26	C27	1.387986
C27	H43	1.082068

Solvation input


CPCM Dielectric	-0.04479092Eh
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	-2027.44136452	Eh
Nuclear Repulsion	2848.62020906	Eh
Electronic Energy	-4876.06157358	Eh
One Electron Energy	-8444.02280064	Eh
Two Electron Energy	3567.96122706	Eh
Potential Energy	-4048.93332838	Eh
Kinetic Energy	2021.49196386	Eh
Virial Ratio	2.00294307
Dispersion correction	-0.028329961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.94775	21.01392	-0.93383
y	0.87534	1.95156	2.82690
z	9.00563	-11.58993	-2.58430
μ [Debye]			10.02062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44136452	Eh
Final Single Point Energy	-2027.46969448
CPCM Dielectric	-0.04479092	Eh
Nuclear Repulsion	2848.62020906	Eh
Dispersion correction	-0.028329961	Eh

Report data

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