pyrifenox_E_CONF84_water

Title:	pyrifenox_E_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212937
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_CONF84_water
Cl	-1.377809	1.178745	0.748788
Cl	-4.364390	-3.241440	0.493929
O	3.094060	-0.630225	-0.376026
N	1.910851	-1.194494	-0.025582
N	2.371974	3.105536	1.293926
C	0.999443	0.701600	-1.298279
C	0.903656	-0.538592	-0.454193
C	-0.404716	-1.176089	-0.191545
C	1.564130	1.936006	-0.641893
C	-1.506921	-0.489873	0.316485
C	-0.569549	-2.534461	-0.463028
C	1.742265	3.086156	-1.401944
C	1.900265	2.012742	0.704202
C	-2.726366	-1.111953	0.529608
C	-1.773080	-3.183748	-0.254085
C	-2.846257	-2.459385	0.236929
C	2.230535	4.234027	-0.800953
C	2.530234	4.194149	0.550429
C	4.174371	-1.387268	0.140592
H	1.621158	0.458499	-2.166181
H	0.016252	0.937258	-1.706759
H	0.263093	-3.093767	-0.866014
H	1.497183	3.084994	-2.457337
H	1.775976	1.153678	1.352439
H	-3.562177	-0.554225	0.927769
H	-1.869498	-4.235767	-0.482008
H	2.374893	5.143707	-1.367080
H	2.912877	5.074771	1.052666
H	4.150690	-1.434259	1.230577
H	5.080006	-0.871691	-0.171251
H	4.186709	-2.401267	-0.263425

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	1.728537
Cl2	C16	1.726959
O3	C19	1.416715
O3	N4	1.356906
N4	C7	1.276071
N5	C13	1.328338
N5	C18	1.327747
C6	C9	1.507804
C6	C7	1.503241
C6	H20	1.094934
C6	H21	1.090438
C7	C8	1.478927
C8	C11	1.395008
C8	C10	1.394218
C9	C12	1.390056
C9	C13	1.389549
C10	C14	1.385443
C11	C15	1.383372
C11	H22	1.080978
C12	C17	1.384632
C12	H23	1.083476
C13	H24	1.083351
C14	C16	1.384055
C14	H25	1.080820
C15	C16	1.384740
C15	H26	1.080736
C17	C18	1.384790
C17	H27	1.081137
C18	H28	1.083583
C19	H31	1.091593
C19	H29	1.091254
C19	H30	1.087769

Solvation input


CPCM Dielectric	-0.02280603Eh
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	-1645.85524261	Eh
Nuclear Repulsion	1603.33177602	Eh
Electronic Energy	-3249.18701864	Eh
One Electron Energy	-5442.78287488	Eh
Two Electron Energy	2193.59585624	Eh
Potential Energy	-3287.30610801	Eh
Kinetic Energy	1641.45086539	Eh
Virial Ratio	2.00268322
Dispersion correction	-0.015189170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.10678	-24.80339	0.30339
y	6.22975	-6.60982	-0.38007
z	-6.70125	4.81497	-1.88628
μ [Debye]			4.95132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85524261	Eh
Final Single Point Energy	-1645.87043179
CPCM Dielectric	-0.02280603	Eh
Nuclear Repulsion	1603.33177602	Eh
Dispersion correction	-0.015189170	Eh

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