pyrifenox_Z_CONF4_water

Title:	pyrifenox_Z_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434288
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_CONF4_water
Cl	-0.930967	-1.392496	2.509589
Cl	-4.175830	1.207794	-0.873136
O	0.649531	-3.039203	-0.830903
N	1.585331	-2.351809	-0.114850
N	3.388090	2.225912	-1.291090
C	2.097626	-0.368630	1.104692
C	1.158306	-1.231939	0.312126
C	-0.186378	-0.685619	0.013776
C	2.285076	0.959820	0.424690
C	-1.199655	-0.668857	0.962475
C	-0.441086	-0.110655	-1.227394
C	1.514095	2.067551	0.751303
C	3.201785	1.101793	-0.610223
C	-2.433506	-0.091896	0.705889
C	-1.662219	0.472765	-1.513839
C	-2.646607	0.477326	-0.537865
C	1.695067	3.247581	0.048690
C	2.642069	3.275611	-0.961513
C	1.206270	-4.238403	-1.338083
H	1.694106	-0.213268	2.108318
H	3.050189	-0.886950	1.217787
H	0.335510	-0.107073	-1.980919
H	0.781835	2.010949	1.547874
H	3.820149	0.257926	-0.899721
H	-3.208165	-0.089436	1.459985
H	-1.839347	0.918664	-2.482238
H	1.113612	4.129768	0.277549
H	2.807384	4.183785	-1.528619
H	1.533434	-4.906572	-0.538747
H	2.044811	-4.045275	-2.010313
H	0.411753	-4.725656	-1.899964

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	1.728991
Cl2	C16	1.727574
O3	N4	1.364172
O3	C19	1.416076
N4	C7	1.272308
N5	C13	1.327378
N5	C18	1.329299
C6	C7	1.501927
C6	H21	1.090331
C6	H20	1.092809
C6	C9	1.504101
C7	C8	1.481774
C8	C10	1.388179
C8	C11	1.391389
C9	C13	1.389805
C9	C12	1.388580
C10	C14	1.386041
C11	H22	1.082088
C11	C15	1.383328
C12	C17	1.385239
C12	H23	1.083482
C13	H24	1.085493
C14	C16	1.384323
C14	H25	1.081094
C15	C16	1.386206
C15	H26	1.080739
C17	C18	1.384958
C17	H27	1.081074
C18	H28	1.083383
C19	H29	1.091982
C19	H30	1.091944
C19	H31	1.088294

Solvation input


CPCM Dielectric	-0.02166565Eh
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	-1645.85650499	Eh
Nuclear Repulsion	1630.29716784	Eh
Electronic Energy	-3276.15367283	Eh
One Electron Energy	-5496.25560753	Eh
Two Electron Energy	2220.10193470	Eh
Potential Energy	-3287.31661976	Eh
Kinetic Energy	1641.46011477	Eh
Virial Ratio	2.00267834
Dispersion correction	-0.016243935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70480	-19.15953	-0.45473
y	-2.76734	2.92066	0.15332
z	-6.59078	6.89869	0.30790
μ [Debye]			1.44926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85650499	Eh
Final Single Point Energy	-1645.87274892
CPCM Dielectric	-0.02166565	Eh
Nuclear Repulsion	1630.29716784	Eh
Dispersion correction	-0.016243935	Eh

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