pyrifenox_E_CONF63_water

Title:	pyrifenox_E_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434339
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF63_water
Cl	-0.047346	-1.123551	2.868218
Cl	-4.620955	-2.127772	0.268899
O	3.140938	-0.558258	-0.631229
N	1.886997	-1.075644	-0.549098
N	2.759787	3.491683	-1.686754
C	1.459187	0.960601	0.785970
C	1.098899	-0.357686	0.148543
C	-0.303570	-0.824675	0.193383
C	1.481538	2.040091	-0.264751
C	-0.939154	-1.157266	1.386841
C	-1.041974	-0.926396	-0.982604
C	0.304362	2.550479	-0.800610
C	2.678433	2.553719	-0.750591
C	-2.263453	-1.558610	1.426568
C	-2.367259	-1.327661	-0.975526
C	-2.966082	-1.634000	0.234776
C	0.374656	3.525185	-1.782045
C	1.624082	3.960465	-2.192232
C	3.963816	-1.384288	-1.435287
H	0.722104	1.214560	1.546684
H	2.425922	0.896848	1.286945
H	-0.573052	-0.673201	-1.923730
H	-0.658969	2.199350	-0.450450
H	3.619349	2.192841	-0.351373
H	-2.731929	-1.817130	2.365670
H	-2.920559	-1.392915	-1.901493
H	-0.520844	3.945642	-2.217885
H	1.711742	4.722739	-2.957161
H	3.586576	-1.459195	-2.456979
H	4.066674	-2.386901	-1.015541
H	4.941876	-0.908332	-1.454906

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	C10	1.729432
Cl2	C16	1.727304
O3	N4	1.358971
O3	C19	1.416320
N4	C7	1.274074
N5	C13	1.327703
N5	C18	1.328567
C6	H20	1.089253
C6	H21	1.090696
C6	C9	1.506590
C6	C7	1.507979
C7	C8	1.478854
C8	C11	1.392312
C8	C10	1.392453
C9	C13	1.390112
C9	C12	1.390462
C10	C14	1.384349
C11	H22	1.081533
C11	C15	1.384718
C12	H23	1.083471
C12	C17	1.384994
C13	H24	1.083942
C14	H25	1.080840
C14	C16	1.385547
C15	H26	1.080654
C15	C16	1.384653
C17	H27	1.081046
C17	C18	1.385203
C18	H28	1.083449
C19	H30	1.091787
C19	H31	1.087897
C19	H29	1.091685

Solvation input


CPCM Dielectric	-0.02134806Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1645.85671323	Eh
Nuclear Repulsion	1596.59368487	Eh
Electronic Energy	-3242.45039810	Eh
One Electron Energy	-5428.76551329	Eh
Two Electron Energy	2186.31511518	Eh
Potential Energy	-3287.30819976	Eh
Kinetic Energy	1641.45148653	Eh
Virial Ratio	2.00268374
Dispersion correction	-0.015345795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.13582	-19.88285	-0.74703
y	10.69344	-10.68463	0.00881
z	-13.17483	12.98924	-0.18559
μ [Debye]			1.95665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85671323	Eh
Final Single Point Energy	-1645.87205902
CPCM Dielectric	-0.02134806	Eh
Nuclear Repulsion	1596.59368487	Eh
Dispersion correction	-0.015345795	Eh

Report data

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