pyrifenox_Z_CONF37_water

Title:	pyrifenox_Z_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212824
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF37_water
Cl	-0.816362	1.112712	-1.811909
Cl	-5.312599	-0.898792	0.305444
O	0.837229	-2.295240	-0.403579
N	1.455647	-1.172377	0.065550
N	4.092386	2.368669	-0.907639
C	1.171395	1.008930	1.014459
C	0.637851	-0.273269	0.436915
C	-0.833662	-0.438686	0.396102
C	2.589705	1.304791	0.634457
C	-1.599378	0.174009	-0.587463
C	-1.487628	-1.209636	1.351121
C	3.670140	0.810939	1.352982
C	2.867717	2.077939	-0.486150
C	-2.977965	0.045377	-0.629473
C	-2.863843	-1.356556	1.336177
C	-3.594432	-0.724827	0.342100
C	4.954939	1.106633	0.926972
C	5.113426	1.884339	-0.208490
C	1.799563	-3.280440	-0.730043
H	0.521510	1.830240	0.705377
H	1.068313	0.951155	2.102788
H	-0.911685	-1.698880	2.125292
H	3.509648	0.207552	2.237684
H	2.050477	2.487879	-1.071047
H	-3.553781	0.529110	-1.405793
H	-3.355518	-1.958789	2.086955
H	5.820607	0.741597	1.461979
H	6.105810	2.130429	-0.567151
H	2.391273	-3.575357	0.139205
H	2.471448	-2.949477	-1.524821
H	1.238569	-4.144387	-1.080886

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	1.730187
Cl2	C16	1.727341
O3	C19	1.415374
O3	N4	1.365044
N4	C7	1.270865
N5	C18	1.328875
N5	C13	1.327400
C6	C7	1.504081
C6	C9	1.497845
C6	H21	1.094725
C6	H20	1.091985
C7	C8	1.481344
C8	C11	1.390718
C8	C10	1.388926
C9	C13	1.389535
C9	C12	1.388347
C10	C14	1.385212
C11	C15	1.384116
C11	H22	1.081855
C12	C17	1.385506
C12	H23	1.082835
C13	H24	1.085374
C14	C16	1.384630
C14	H25	1.080849
C15	C16	1.386013
C15	H26	1.080785
C17	C18	1.385359
C17	H27	1.081141
C18	H28	1.083524
C19	H29	1.092103
C19	H30	1.092080
C19	H31	1.088214

Solvation input


CPCM Dielectric	-0.02467181Eh
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	-1645.85555839	Eh
Nuclear Repulsion	1589.18797897	Eh
Electronic Energy	-3235.04353736	Eh
One Electron Energy	-5414.47832709	Eh
Two Electron Energy	2179.43478974	Eh
Potential Energy	-3287.31146611	Eh
Kinetic Energy	1641.45590772	Eh
Virial Ratio	2.00268033
Dispersion correction	-0.014791350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.41335	-24.52756	-0.11421
y	-5.30107	4.21898	-1.08209
z	7.03165	-5.19136	1.84029
μ [Debye]			5.43413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85555839	Eh
Final Single Point Energy	-1645.87034974
CPCM Dielectric	-0.02467181	Eh
Nuclear Repulsion	1589.18797897	Eh
Dispersion correction	-0.014791350	Eh

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