pyrifenox_Z_CONF24_water

Title:	pyrifenox_Z_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212833
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_CONF24_water
Cl	-0.927800	-1.581801	-2.452631
Cl	-4.352034	0.952881	0.798838
O	0.772422	-2.788569	0.269793
N	1.684463	-1.955603	-0.303919
N	2.076640	3.585298	0.579781
C	2.137312	0.229499	-1.132120
C	1.226623	-0.786477	-0.507971
C	-0.154602	-0.369735	-0.169554
C	2.459204	1.334958	-0.164244
C	-1.219839	-0.680963	-1.007786
C	-0.421471	0.363709	0.981543
C	3.320838	1.123630	0.906206
C	1.867826	2.586818	-0.271480
C	-2.514956	-0.280971	-0.725574
C	-1.707307	0.777284	1.290562
C	-2.741164	0.448067	0.430543
C	3.548797	2.154528	1.801095
C	2.901198	3.363431	1.596444
C	1.300559	-4.098332	0.366545
H	3.052345	-0.266704	-1.458007
H	1.655030	0.642942	-2.021642
H	0.384507	0.611418	1.659147
H	3.804571	0.163426	1.039754
H	1.187993	2.790489	-1.092317
H	-3.327658	-0.533025	-1.392215
H	-1.893527	1.344444	2.191360
H	4.213690	2.028025	2.644088
H	3.059080	4.187415	2.282018
H	0.532758	-4.698798	0.850145
H	2.207232	-4.128534	0.974475
H	1.513602	-4.524583	-0.616051

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	1.727534
Cl2	C16	1.727825
O3	C19	1.415545
O3	N4	1.361909
N4	C7	1.272050
N5	C13	1.328612
N5	C18	1.327676
C6	C9	1.504140
C6	C7	1.500375
C6	H21	1.093060
C6	H20	1.090736
C7	C8	1.481885
C8	C10	1.390764
C8	C11	1.390749
C9	C12	1.390301
C9	C13	1.388662
C10	C14	1.384545
C11	C15	1.385609
C11	H22	1.081715
C12	C17	1.384031
C12	H23	1.083432
C13	H24	1.085094
C14	C16	1.385378
C14	H25	1.080938
C15	C16	1.384513
C15	H26	1.080641
C17	C18	1.386619
C17	H27	1.081075
C18	H28	1.083461
C19	H31	1.092050
C19	H30	1.092038
C19	H29	1.088093

Solvation input


CPCM Dielectric	-0.02166826Eh
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	-1645.85690200	Eh
Nuclear Repulsion	1619.65875614	Eh
Electronic Energy	-3265.51565814	Eh
One Electron Energy	-5475.19495378	Eh
Two Electron Energy	2209.67929564	Eh
Potential Energy	-3287.31736677	Eh
Kinetic Energy	1641.46046477	Eh
Virial Ratio	2.00267837
Dispersion correction	-0.015838956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.07207	-21.06766	1.00441
y	-2.22738	1.42416	-0.80322
z	7.10663	-6.49707	0.60956
μ [Debye]			3.61754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.856902	Eh
Final Single Point Energy	-1645.87274096
CPCM Dielectric	-0.02166826	Eh
Nuclear Repulsion	1619.65875614	Eh
Dispersion correction	-0.015838956	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License