pyrifenox_E_CONF54_water

Title:	pyrifenox_E_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212959
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_CONF54_water
Cl	-0.302961	-1.087825	2.876598
Cl	-4.525973	-2.152247	-0.243162
O	3.277009	-0.520009	-0.231393
N	2.028827	-1.054810	-0.276842
N	0.203366	3.447557	-1.655520
C	1.411131	1.009179	0.939293
C	1.153674	-0.332749	0.302632
C	-0.239340	-0.816668	0.187405
C	1.450270	2.067566	-0.133023
C	-1.010731	-1.144826	1.298963
C	-0.831399	-0.931086	-1.067431
C	2.639431	2.589170	-0.626564
C	0.265505	2.543171	-0.686925
C	-2.327340	-1.557033	1.183408
C	-2.145213	-1.342728	-1.215938
C	-2.881708	-1.645854	-0.083384
C	2.588902	3.541983	-1.631895
C	1.351636	3.931465	-2.117349
C	4.202036	-1.368470	-0.886820
H	0.614123	1.240441	1.645417
H	2.345134	1.000876	1.501388
H	-0.255404	-0.680195	-1.947696
H	3.590839	2.265846	-0.225303
H	-0.686632	2.178463	-0.314739
H	-2.903665	-1.812210	2.061356
H	-2.582489	-1.419233	-2.201189
H	3.492221	3.977586	-2.035636
H	1.284135	4.668574	-2.908549
H	3.954229	-1.498376	-1.942078
H	4.264081	-2.348068	-0.408755
H	5.168756	-0.875890	-0.809409

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	1.730063
Cl2	C16	1.727880
O3	C19	1.416032
O3	N4	1.358689
N4	C7	1.273992
N5	C18	1.328901
N5	C13	1.326632
C6	C7	1.507446
C6	C9	1.507175
C6	H21	1.090129
C6	H20	1.089640
C7	C8	1.479170
C8	C10	1.392226
C8	C11	1.392206
C9	C13	1.391645
C9	C12	1.389157
C10	C14	1.384459
C11	C15	1.384778
C11	H22	1.081473
C12	C17	1.386036
C12	H23	1.082001
C13	H24	1.085403
C14	C16	1.385632
C14	H25	1.080768
C15	C16	1.384554
C15	H26	1.080640
C17	C18	1.384987
C17	H27	1.081084
C18	H28	1.083459
C19	H30	1.091791
C19	H29	1.091720
C19	H31	1.087739

Solvation input


CPCM Dielectric	-0.02082254Eh
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	-1645.85663165	Eh
Nuclear Repulsion	1599.74051626	Eh
Electronic Energy	-3245.59714791	Eh
One Electron Energy	-5435.31921836	Eh
Two Electron Energy	2189.72207045	Eh
Potential Energy	-3287.30697118	Eh
Kinetic Energy	1641.45033953	Eh
Virial Ratio	2.00268439
Dispersion correction	-0.015419005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.74044	-22.16739	1.57305
y	10.76433	-10.71184	0.05248
z	-10.67796	10.60061	-0.07735
μ [Debye]			4.00542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85663165	Eh
Final Single Point Energy	-1645.87205065
CPCM Dielectric	-0.02082254	Eh
Nuclear Repulsion	1599.74051626	Eh
Dispersion correction	-0.015419005	Eh

Report data

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