pyrifenox_E_CONF58_water

Title:	pyrifenox_E_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212955
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_CONF58_water
Cl	-0.654354	-2.103487	-2.165299
Cl	-4.456644	-1.742402	1.590378
O	3.263571	-0.483463	0.083890
N	2.035574	-0.916622	0.468225
N	2.824778	3.745715	-0.293958
C	1.268471	0.496485	-1.409285
C	1.094225	-0.466273	-0.263092
C	-0.270342	-0.820291	0.184267
C	1.406151	1.894691	-0.865031
C	-1.166271	-1.521752	-0.618354
C	-0.705443	-0.428893	1.447959
C	0.300411	2.596690	-0.398155
C	2.642078	2.526535	-0.787706
C	-2.454449	-1.812027	-0.201950
C	-1.985724	-0.708153	1.894965
C	-2.850432	-1.392914	1.058036
C	0.477301	3.866796	0.124431
C	1.757472	4.394784	0.158339
C	4.263500	-1.007272	0.938693
H	2.139101	0.231982	-2.010100
H	0.400889	0.451379	-2.066774
H	-0.031256	0.117471	2.093298
H	-0.690713	2.162686	-0.450280
H	3.527814	2.021900	-1.156106
H	-3.129450	-2.361748	-0.842598
H	-2.298389	-0.389439	2.879029
H	-0.360295	4.441579	0.493985
H	1.926100	5.385792	0.562359
H	4.128717	-0.674240	1.969641
H	5.210068	-0.623299	0.564724
H	4.288581	-2.098435	0.913468

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	1.730177
Cl2	C16	1.727845
O3	C19	1.415953
O3	N4	1.357688
N4	C7	1.274275
N5	C18	1.328535
N5	C13	1.327993
C6	C7	1.506991
C6	C9	1.506701
C6	H20	1.090384
C6	H21	1.089507
C7	C8	1.479021
C8	C11	1.392632
C8	C10	1.392457
C9	C12	1.390481
C9	C13	1.390224
C10	C14	1.384577
C11	C15	1.384529
C11	H22	1.081436
C12	C17	1.384758
C12	H23	1.083237
C13	H24	1.083930
C14	C16	1.385649
C14	H25	1.080856
C15	C16	1.384582
C15	H26	1.080611
C17	C18	1.385193
C17	H27	1.080978
C18	H28	1.083404
C19	H29	1.091756
C19	H31	1.091743
C19	H30	1.087786

Solvation input


CPCM Dielectric	-0.02113878Eh
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	-1645.85653653	Eh
Nuclear Repulsion	1598.86127183	Eh
Electronic Energy	-3244.71780835	Eh
One Electron Energy	-5433.29283493	Eh
Two Electron Energy	2188.57502658	Eh
Potential Energy	-3287.30881586	Eh
Kinetic Energy	1641.45227933	Eh
Virial Ratio	2.00268315
Dispersion correction	-0.015398600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.12103	-21.77410	-0.65307
y	13.42314	-13.34588	0.07726
z	3.49705	-3.25211	0.24494
μ [Debye]			1.78372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85653653	Eh
Final Single Point Energy	-1645.87193513
CPCM Dielectric	-0.02113878	Eh
Nuclear Repulsion	1598.86127183	Eh
Dispersion correction	-0.015398600	Eh

Report data

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