pyrifenox_Z_CONF31_water

Title:	pyrifenox_Z_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434290
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_Z_CONF31_water
Cl	-0.672016	0.146198	-2.443905
Cl	-5.323677	-0.880322	0.020800
O	0.855726	-2.217852	0.326812
N	1.439983	-0.983863	0.375877
N	4.491578	1.985613	1.769632
C	1.064776	1.386503	0.354825
C	0.594887	-0.037644	0.300201
C	-0.868401	-0.257865	0.215812
C	2.551825	1.547394	0.423752
C	-1.551061	-0.178896	-0.990273
C	-1.596307	-0.544017	1.365703
C	3.358492	1.405437	-0.698710
C	3.179044	1.837441	1.627740
C	-2.922136	-0.364009	-1.068085
C	-2.965878	-0.737020	1.319849
C	-3.614257	-0.643245	0.098274
C	4.728295	1.558301	-0.568013
C	5.245883	1.844378	0.685880
C	1.839187	-3.228829	0.443062
H	0.664547	1.917351	-0.513899
H	0.594326	1.857665	1.223040
H	-1.082877	-0.614432	2.315530
H	2.920339	1.182261	-1.663992
H	2.582740	1.960419	2.526149
H	-3.434926	-0.296964	-2.017239
H	-3.515247	-0.959590	2.223591
H	5.387268	1.458288	-1.419325
H	6.314065	1.967538	0.819931
H	1.301727	-4.174843	0.420464
H	2.387789	-3.158700	1.384685
H	2.548382	-3.206992	-0.387283

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	1.729582
Cl2	C16	1.727520
O3	N4	1.366196
O3	C19	1.415198
N4	C7	1.270923
N5	C13	1.328470
N5	C18	1.327946
C6	C9	1.497315
C6	H20	1.093921
C6	H21	1.094127
C6	C7	1.500658
C7	C8	1.482171
C8	C10	1.388129
C8	C11	1.390676
C9	C13	1.388207
C9	C12	1.389527
C10	C14	1.385701
C11	C15	1.383863
C11	H22	1.082007
C12	H23	1.083307
C12	C17	1.384489
C13	H24	1.085284
C14	H25	1.080899
C14	C16	1.384701
C15	H26	1.080784
C15	C16	1.386158
C17	H27	1.081194
C17	C18	1.386357
C18	H28	1.083582
C19	H30	1.092033
C19	H29	1.088263
C19	H31	1.092203

Solvation input


CPCM Dielectric	-0.02395903Eh
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	-1645.85631234	Eh
Nuclear Repulsion	1582.16582938	Eh
Electronic Energy	-3228.02214172	Eh
One Electron Energy	-5400.25451028	Eh
Two Electron Energy	2172.23236856	Eh
Potential Energy	-3287.30937769	Eh
Kinetic Energy	1641.45306535	Eh
Virial Ratio	2.00268253
Dispersion correction	-0.014575459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.44952	-23.95606	-0.50655
y	-0.79362	0.56996	-0.22367
z	7.97938	-8.34274	-0.36335
μ [Debye]			1.68344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85631234	Eh
Final Single Point Energy	-1645.8708878
CPCM Dielectric	-0.02395903	Eh
Nuclear Repulsion	1582.16582938	Eh
Dispersion correction	-0.014575459	Eh

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