pyrifenox_Z_CONF12_water

Title:	pyrifenox_Z_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434299
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_CONF12_water
Cl	-0.998482	-1.368966	2.506020
Cl	-4.170446	1.209621	-0.962372
O	0.671936	-3.028289	-0.789051
N	1.580795	-2.335061	-0.047232
N	1.709262	3.227377	0.025041
C	2.057881	-0.341654	1.167744
C	1.139383	-1.213555	0.360634
C	-0.198043	-0.671884	0.024925
C	2.328522	0.943492	0.434964
C	-1.233275	-0.651449	0.950022
C	-0.427149	-0.106453	-1.225602
C	3.305646	1.026769	-0.548770
C	1.562095	2.078093	0.672904
C	-2.461629	-0.077332	0.663457
C	-1.643310	0.472143	-1.542800
C	-2.648299	0.482627	-0.588694
C	3.475951	2.221294	-1.229069
C	2.653022	3.288899	-0.908015
C	1.243827	-4.236151	-1.259027
H	1.601871	-0.126759	2.137396
H	2.986485	-0.880113	1.359047
H	0.363641	-0.107465	-1.963867
H	3.926597	0.169416	-0.778933
H	0.788253	2.053690	1.433769
H	-3.252308	-0.070518	1.400402
H	-1.799421	0.910320	-2.518134
H	4.229211	2.325920	-1.997367
H	2.759733	4.233389	-1.428011
H	1.535709	-4.894876	-0.438105
H	2.109713	-4.054079	-1.898819
H	0.470399	-4.726966	-1.846387

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	1.729476
Cl2	C16	1.727740
O3	C19	1.416639
O3	N4	1.362676
N4	C7	1.272389
N5	C18	1.328556
N5	C13	1.327493
C6	C9	1.503933
C6	H21	1.090340
C6	H20	1.092863
C6	C7	1.501758
C7	C8	1.481491
C8	C11	1.391409
C8	C10	1.388498
C9	C12	1.389042
C9	C13	1.389728
C10	C14	1.385851
C11	C15	1.383631
C11	H22	1.081843
C12	C17	1.385172
C12	H23	1.083333
C13	H24	1.085515
C14	C16	1.384298
C14	H25	1.080883
C15	C16	1.385796
C15	H26	1.080577
C17	C18	1.385665
C17	H27	1.081031
C18	H28	1.083441
C19	H30	1.091899
C19	H29	1.092258
C19	H31	1.088155

Solvation input


CPCM Dielectric	-0.02220991Eh
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	-1645.85700762	Eh
Nuclear Repulsion	1628.27199261	Eh
Electronic Energy	-3274.12900023	Eh
One Electron Energy	-5492.51729032	Eh
Two Electron Energy	2218.38829009	Eh
Potential Energy	-3287.31646034	Eh
Kinetic Energy	1641.45945272	Eh
Virial Ratio	2.00267905
Dispersion correction	-0.016118177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.73186	-20.56318	1.16868
y	-4.43574	3.63280	-0.80295
z	-8.18462	7.28878	-0.89585
μ [Debye]			4.26316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85700762	Eh
Final Single Point Energy	-1645.8731258
CPCM Dielectric	-0.02220991	Eh
Nuclear Repulsion	1628.27199261	Eh
Dispersion correction	-0.016118177	Eh

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