pyrifenox_E_CONF10_water

Title:	pyrifenox_E_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434367
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_E_CONF10_water
Cl	0.328760	-0.660621	-2.170845
Cl	-4.440736	-1.265857	0.167271
O	3.574518	-1.389945	0.466247
N	2.244359	-1.621861	0.276558
N	-0.513601	3.412147	0.642796
C	1.922867	0.621040	1.318337
C	1.497671	-0.675833	0.682408
C	0.037621	-0.872299	0.517283
C	1.243155	1.776387	0.638135
C	-0.590958	-0.862575	-0.724271
C	-0.762014	-0.997553	1.649797
C	1.654310	2.216615	-0.613839
C	0.150993	2.414347	1.212617
C	-1.967015	-0.985132	-0.843548
C	-2.136733	-1.125787	1.560729
C	-2.725297	-1.117301	0.306722
C	0.972406	3.257755	-1.220224
C	-0.104902	3.818874	-0.554119
C	4.338173	-2.439286	-0.100195
H	1.645216	0.596557	2.376403
H	3.004173	0.740788	1.281170
H	-0.299082	-0.998698	2.628257
H	2.499213	1.752751	-1.107777
H	-0.200636	2.101809	2.190587
H	-2.435997	-0.970965	-1.817263
H	-2.734783	-1.226584	2.455184
H	1.266033	3.628323	-2.192428
H	-0.659838	4.633447	-1.004001
H	4.106560	-3.403651	0.356273
H	5.379868	-2.196338	0.099601
H	4.193370	-2.509436	-1.180163

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	1.726048
Cl2	C16	1.727497
O3	N4	1.363484
O3	C19	1.416030
N4	C7	1.271702
N5	C13	1.327398
N5	C18	1.328558
C6	H20	1.094163
C6	H21	1.088551
C6	C9	1.503167
C6	C7	1.505682
C7	C8	1.482434
C8	C10	1.391640
C8	C11	1.392010
C9	C12	1.389348
C9	C13	1.389187
C10	C14	1.386643
C11	C15	1.383557
C11	H22	1.082447
C12	H23	1.083054
C12	C17	1.384438
C13	H24	1.085241
C14	H25	1.080863
C14	C16	1.384045
C15	H26	1.080682
C15	C16	1.385285
C17	H27	1.081073
C17	C18	1.385331
C18	H28	1.083456
C19	H30	1.088150
C19	H31	1.091888
C19	H29	1.091791

Solvation input


CPCM Dielectric	-0.02376812Eh
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	-1645.85493977	Eh
Nuclear Repulsion	1643.15014476	Eh
Electronic Energy	-3289.00508452	Eh
One Electron Energy	-5522.43407923	Eh
Two Electron Energy	2233.42899471	Eh
Potential Energy	-3287.31362757	Eh
Kinetic Energy	1641.45868780	Eh
Virial Ratio	2.00267826
Dispersion correction	-0.016572635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.54752	-19.13022	1.41730
y	4.67441	-4.93383	-0.25942
z	6.55123	-6.25044	0.30079
μ [Debye]			3.74129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85493977	Eh
Final Single Point Energy	-1645.8715124
CPCM Dielectric	-0.02376812	Eh
Nuclear Repulsion	1643.15014476	Eh
Dispersion correction	-0.016572635	Eh

Report data

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