pyrifenox_Z_CONF54_water

Title:	pyrifenox_Z_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212815
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_CONF54_water
Cl	-0.898499	-0.324771	-2.406860
Cl	-5.293749	-0.924823	0.594075
O	0.890350	-1.991708	-0.344291
N	1.449398	-0.776251	-0.088853
N	4.569904	2.124619	-0.638619
C	1.056154	1.501422	0.533652
C	0.590391	0.109621	0.217123
C	-0.866900	-0.144476	0.288860
C	2.545757	1.650601	0.562291
C	-1.637087	-0.369115	-0.847627
C	-1.505484	-0.151677	1.523934
C	3.282032	1.400873	1.712526
C	3.248339	2.012419	-0.579642
C	-2.999257	-0.606789	-0.768391
C	-2.864755	-0.392483	1.634637
C	-3.596668	-0.620842	0.481541
C	4.661608	1.516945	1.669236
C	5.257493	1.874643	0.470757
C	1.879549	-2.896822	-0.796071
H	0.615420	2.179344	-0.204230
H	0.626119	1.802214	1.493704
H	-0.928947	0.024050	2.422862
H	2.783153	1.118597	2.631677
H	2.708330	2.221545	-1.497596
H	-3.580627	-0.778815	-1.663221
H	-3.339127	-0.402740	2.605557
H	5.267097	1.331225	2.545487
H	6.334816	1.969465	0.405147
H	1.369299	-3.842944	-0.967630
H	2.664296	-3.048854	-0.051450
H	2.334763	-2.568032	-1.732789

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	1.725887
Cl2	C16	1.727759
O3	C19	1.414868
O3	N4	1.362028
N4	C7	1.271331
N5	C18	1.328902
N5	C13	1.327630
C6	C7	1.501411
C6	C9	1.497328
C6	H20	1.094666
C6	H21	1.094123
C7	C8	1.481016
C8	C10	1.391134
C8	C11	1.390413
C9	C13	1.388721
C9	C12	1.388346
C10	C14	1.385018
C11	C15	1.384868
C11	H22	1.082288
C12	C17	1.385127
C12	H23	1.083235
C13	H24	1.085349
C14	C16	1.385434
C14	H25	1.080881
C15	C16	1.384729
C15	H26	1.080657
C17	C18	1.385416
C17	H27	1.081168
C18	H28	1.083476
C19	H30	1.092429
C19	H31	1.092137
C19	H29	1.088547

Solvation input


CPCM Dielectric	-0.02526067Eh
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	-1645.85583195	Eh
Nuclear Repulsion	1586.72899464	Eh
Electronic Energy	-3232.58482659	Eh
One Electron Energy	-5409.55243268	Eh
Two Electron Energy	2176.96760609	Eh
Potential Energy	-3287.31534259	Eh
Kinetic Energy	1641.45951064	Eh
Virial Ratio	2.00267830
Dispersion correction	-0.014504288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03248	-24.54031	-0.50783
y	1.61943	-1.75674	-0.13732
z	8.05975	-6.30140	1.75835
μ [Debye]			4.66510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85583195	Eh
Final Single Point Energy	-1645.87033624
CPCM Dielectric	-0.02526067	Eh
Nuclear Repulsion	1586.72899464	Eh
Dispersion correction	-0.014504288	Eh

Report data

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