pyrifenox_Z_CONF21_water

Title:	pyrifenox_Z_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212836
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_CONF21_water
Cl	-0.824551	-1.259628	-2.644001
Cl	-4.379977	0.983255	0.684175
O	0.685688	-2.949324	0.595271
N	1.610965	-2.169178	-0.034033
N	1.882383	3.260565	0.694298
C	2.080213	-0.068726	-1.057017
C	1.151040	-1.035512	-0.381206
C	-0.229817	-0.577043	-0.104385
C	2.411718	1.068402	-0.128897
C	-1.208551	-0.607202	-1.089580
C	-0.568838	-0.059584	1.141159
C	3.442515	0.966294	0.796743
C	1.666199	2.240881	-0.128340
C	-2.490173	-0.132475	-0.864637
C	-1.841076	0.422962	1.396417
C	-2.788544	0.381653	0.386061
C	3.684189	2.023979	1.656912
C	2.875754	3.145725	1.568331
C	1.275231	-4.171479	1.001169
H	2.988931	-0.590423	-1.357157
H	1.609961	0.316606	-1.964674
H	0.175499	-0.026703	1.925420
H	4.052191	0.072320	0.840697
H	0.854607	2.363400	-0.838081
H	-3.236464	-0.166084	-1.646032
H	-2.085709	0.825088	2.369189
H	4.484104	1.983476	2.382839
H	3.038763	3.987908	2.230022
H	1.678642	-4.730061	0.154475
H	0.477857	-4.753508	1.458713
H	2.066010	-4.016710	1.738003

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	1.728971
Cl2	C16	1.727268
O3	C19	1.416325
O3	N4	1.364107
N4	C7	1.271715
N5	C18	1.328122
N5	C13	1.327865
C6	C9	1.504780
C6	C7	1.501585
C6	H21	1.092455
C6	H20	1.089963
C7	C8	1.481077
C8	C11	1.390712
C8	C10	1.389042
C9	C13	1.389426
C9	C12	1.389164
C10	C14	1.385107
C11	C15	1.384412
C11	H22	1.081750
C12	C17	1.384556
C12	H23	1.082971
C13	H24	1.085092
C14	C16	1.384774
C14	H25	1.081045
C15	C16	1.385720
C15	H26	1.080665
C17	C18	1.385542
C17	H27	1.080960
C18	H28	1.083365
C19	H31	1.091883
C19	H29	1.091625
C19	H30	1.088076

Solvation input


CPCM Dielectric	-0.02205807Eh
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	-1645.85716613	Eh
Nuclear Repulsion	1619.59682182	Eh
Electronic Energy	-3265.45398795	Eh
One Electron Energy	-5475.14172515	Eh
Two Electron Energy	2209.68773721	Eh
Potential Energy	-3287.32132486	Eh
Kinetic Energy	1641.46415873	Eh
Virial Ratio	2.00267627
Dispersion correction	-0.015826029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.97100	-20.86310	1.10790
y	-4.01378	3.18199	-0.83179
z	9.28147	-8.60292	0.67855
μ [Debye]			3.92109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85716613	Eh
Final Single Point Energy	-1645.87299216
CPCM Dielectric	-0.02205807	Eh
Nuclear Repulsion	1619.59682182	Eh
Dispersion correction	-0.015826029	Eh

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