pyrifenox_Z_CONF19_water

Title:	pyrifenox_Z_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212839
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_CONF19_water
Cl	-0.546108	-1.398113	-2.670986
Cl	-4.463252	0.998834	0.096106
O	0.580385	-2.877725	0.932847
N	1.566055	-2.155083	0.328160
N	3.616760	2.072913	1.790293
C	2.148621	-0.167733	-0.846271
C	1.144834	-1.071221	-0.187878
C	-0.258102	-0.603089	-0.108984
C	2.379261	1.053493	0.002319
C	-1.108391	-0.672304	-1.205378
C	-0.746256	-0.034293	1.062997
C	1.594493	2.194190	-0.110728
C	3.372474	1.054725	0.975025
C	-2.404369	-0.184470	-1.160630
C	-2.036081	0.461727	1.138864
C	-2.851410	0.381697	0.021186
C	1.834857	3.264132	0.736512
C	2.854000	3.154648	1.667815
C	1.131188	-4.020640	1.562879
H	3.081672	-0.713165	-0.989469
H	1.788648	0.128301	-1.833887
H	-0.104248	0.033432	1.930922
H	0.810758	2.251357	-0.856240
H	4.006736	0.182301	1.094243
H	-3.048615	-0.249821	-2.026155
H	-2.395356	0.904889	2.056653
H	1.246078	4.168756	0.676369
H	3.065751	3.975558	2.342440
H	0.295426	-4.542923	2.024082
H	1.849246	-3.749626	2.339539
H	1.613040	-4.688431	0.845700

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	1.729441
Cl2	C16	1.727572
O3	C19	1.416538
O3	N4	1.363599
N4	C7	1.272195
N5	C18	1.329268
N5	C13	1.327043
C6	C9	1.504890
C6	C7	1.502451
C6	H21	1.092063
C6	H20	1.090223
C7	C8	1.481081
C8	C11	1.391173
C8	C10	1.389195
C9	C13	1.390191
C9	C12	1.389183
C10	C14	1.385476
C11	C15	1.383994
C11	H22	1.081691
C12	C17	1.385773
C12	H23	1.083188
C13	H24	1.085184
C14	C16	1.384587
C14	H25	1.080952
C15	C16	1.385774
C15	H26	1.080652
C17	C18	1.384906
C17	H27	1.081028
C18	H28	1.083444
C19	H31	1.092004
C19	H30	1.091905
C19	H29	1.088111

Solvation input


CPCM Dielectric	-0.02224487Eh
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	-1645.85682901	Eh
Nuclear Repulsion	1618.37790353	Eh
Electronic Energy	-3264.23473254	Eh
One Electron Energy	-5472.36075560	Eh
Two Electron Energy	2208.12602306	Eh
Potential Energy	-3287.31433733	Eh
Kinetic Energy	1641.45750832	Eh
Virial Ratio	2.00268013
Dispersion correction	-0.015820849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.17629	-18.81642	-0.64013
y	-1.49295	1.81319	0.32024
z	10.51105	-10.70414	-0.19309
μ [Debye]			1.88436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85682901	Eh
Final Single Point Energy	-1645.87264986
CPCM Dielectric	-0.02224487	Eh
Nuclear Repulsion	1618.37790353	Eh
Dispersion correction	-0.015820849	Eh

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