pyrifenox_E_CONF4_water

Title:	pyrifenox_E_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212975
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_E_CONF4_water
Cl	0.155730	0.375782	1.926956
Cl	-4.536049	-1.722518	0.445962
O	3.418322	-1.162275	-0.276658
N	2.122696	-1.453842	0.031645
N	2.034443	3.408562	0.151253
C	1.564793	0.200640	-1.744817
C	1.277862	-0.816475	-0.673635
C	-0.150575	-1.053267	-0.357438
C	1.270404	1.564624	-1.181802
C	-0.756125	-0.550480	0.790970
C	-0.946570	-1.749473	-1.262158
C	0.019606	2.155590	-1.294189
C	2.235222	2.240156	-0.442456
C	-2.104349	-0.750125	1.048172
C	-2.292663	-1.968953	-1.028677
C	-2.856520	-1.464983	0.132150
C	-0.207537	3.372458	-0.671397
C	0.827443	3.954815	0.040050
C	4.295326	-1.867528	0.582018
H	2.594666	0.139347	-2.090737
H	0.919504	0.003472	-2.603313
H	-0.501481	-2.135808	-2.169954
H	-0.767757	1.672961	-1.860254
H	3.223684	1.806975	-0.329181
H	-2.557235	-0.349730	1.944248
H	-2.887532	-2.521250	-1.742003
H	-1.168766	3.863053	-0.734838
H	0.679356	4.906205	0.536857
H	4.144122	-1.594873	1.628393
H	5.302544	-1.580722	0.286243
H	4.189718	-2.949132	0.474293

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	1.726240
Cl2	C16	1.727895
O3	C19	1.415571
O3	N4	1.363345
N4	C7	1.271771
N5	C18	1.329514
N5	C13	1.325887
C6	C7	1.504754
C6	C9	1.504694
C6	H21	1.091920
C6	H20	1.088143
C7	C8	1.482054
C8	C10	1.392238
C8	C11	1.391700
C9	C13	1.390629
C9	C12	1.387936
C10	C14	1.386982
C11	C15	1.383709
C11	H22	1.082337
C12	C17	1.385724
C12	H23	1.083190
C13	H24	1.085142
C14	C16	1.384153
C14	H25	1.080914
C15	C16	1.385438
C15	H26	1.080618
C17	C18	1.384370
C17	H27	1.081050
C18	H28	1.083462
C19	H31	1.092074
C19	H29	1.091835
C19	H30	1.088223

Solvation input


CPCM Dielectric	-0.02397952Eh
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	-1645.85507438	Eh
Nuclear Repulsion	1644.54994628	Eh
Electronic Energy	-3290.40502067	Eh
One Electron Energy	-5525.14287481	Eh
Two Electron Energy	2234.73785414	Eh
Potential Energy	-3287.31465456	Eh
Kinetic Energy	1641.45958017	Eh
Virial Ratio	2.00267780
Dispersion correction	-0.016789590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39556	-18.96917	-0.57361
y	2.93861	-3.61064	-0.67203
z	-9.51588	7.93999	-1.57589
μ [Debye]			4.59221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85507438	Eh
Final Single Point Energy	-1645.87186397
CPCM Dielectric	-0.02397952	Eh
Nuclear Repulsion	1644.54994628	Eh
Dispersion correction	-0.016789590	Eh

Report data

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