pyrifenox_Z_CONF16_water

Title:	pyrifenox_Z_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434296
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_CONF16_water
Cl	-0.745276	-1.228126	-2.695070
Cl	-4.365993	1.012176	0.564584
O	0.629727	-2.998554	0.615733
N	1.587109	-2.238165	0.012423
N	1.791557	3.232173	0.626201
C	2.126096	-0.148635	-0.998845
C	1.158259	-1.097982	-0.353845
C	-0.222919	-0.616519	-0.120504
C	2.390838	1.019492	-0.088300
C	-1.166946	-0.602313	-1.138977
C	-0.594668	-0.118997	1.124100
C	3.358996	0.956272	0.905802
C	1.637232	2.183966	-0.173835
C	-2.445704	-0.105150	-0.946240
C	-1.864225	0.384680	1.347505
C	-2.777055	0.385340	0.305329
C	3.535441	2.043935	1.744875
C	2.727183	3.155063	1.565904
C	1.188040	-4.220047	1.066160
H	3.053462	-0.676989	-1.221675
H	1.715054	0.205088	-1.947440
H	0.122527	-0.117509	1.933636
H	3.971179	0.069980	1.019024
H	0.872894	2.274807	-0.938834
H	-3.164675	-0.105457	-1.753043
H	-2.133162	0.769902	2.320467
H	4.284512	2.034550	2.524149
H	2.841232	4.019532	2.208949
H	1.972768	-4.059102	1.807985
H	1.589525	-4.813396	0.241859
H	0.372550	-4.769768	1.531147

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	1.729414
Cl2	C16	1.727675
O3	C19	1.416560
O3	N4	1.363362
N4	C7	1.272038
N5	C18	1.328301
N5	C13	1.327634
C6	H20	1.090330
C6	H21	1.092661
C6	C9	1.504560
C6	C7	1.501330
C7	C8	1.481184
C8	C11	1.390958
C8	C10	1.388768
C9	C12	1.389088
C9	C13	1.389690
C10	C14	1.385475
C11	H22	1.081536
C11	C15	1.383971
C12	C17	1.384986
C12	H23	1.083098
C13	H24	1.085213
C14	C16	1.384485
C14	H25	1.080671
C15	C16	1.385420
C15	H26	1.080453
C17	C18	1.385611
C17	H27	1.080955
C18	H28	1.083430
C19	H29	1.091790
C19	H30	1.092120
C19	H31	1.087856

Solvation input


CPCM Dielectric	-0.02219362Eh
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	-1645.85717803	Eh
Nuclear Repulsion	1622.33308862	Eh
Electronic Energy	-3268.19026665	Eh
One Electron Energy	-5480.62869497	Eh
Two Electron Energy	2212.43842832	Eh
Potential Energy	-3287.32142240	Eh
Kinetic Energy	1641.46424437	Eh
Virial Ratio	2.00267623
Dispersion correction	-0.015913030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.41293	-20.31848	1.09445
y	-4.35745	3.51812	-0.83933
z	10.06339	-9.26465	0.79874
μ [Debye]			4.05118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85717803	Eh
Final Single Point Energy	-1645.87309106
CPCM Dielectric	-0.02219362	Eh
Nuclear Repulsion	1622.33308862	Eh
Dispersion correction	-0.015913030	Eh

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