pyrifenox_E_CONF25_water

Title:	pyrifenox_E_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434359
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_CONF25_water
Cl	0.238315	0.006804	2.341550
Cl	-4.354180	-1.080070	-0.197869
O	3.627370	-1.731708	-0.022314
N	2.277481	-1.890285	0.107927
N	-0.506676	2.815583	-1.714677
C	2.237750	0.441785	-0.714888
C	1.626765	-0.846806	-0.218299
C	0.149542	-0.966268	-0.172424
C	1.293748	1.608249	-0.678007
C	-0.586564	-0.553262	0.931828
C	-0.544393	-1.432951	-1.282657
C	1.284941	2.503044	0.383148
C	0.376288	1.826152	-1.701003
C	-1.971230	-0.583633	0.941058
C	-1.928175	-1.478741	-1.303303
C	-2.626419	-1.045243	-0.188543
C	0.370311	3.544583	0.383125
C	-0.506721	3.653231	-0.682020
C	4.304098	-2.881281	0.452486
H	3.134532	0.670442	-0.136227
H	2.578905	0.271505	-1.741746
H	0.006990	-1.756290	-2.155612
H	1.986389	2.389750	1.200073
H	0.361171	1.161941	-2.559148
H	-2.524289	-0.257679	1.810825
H	-2.448375	-1.842021	-2.178146
H	0.335002	4.258567	1.194134
H	-1.237103	4.453396	-0.707464
H	4.128221	-3.045616	1.517659
H	5.364638	-2.694314	0.295794
H	4.017664	-3.778110	-0.100507

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	1.726678
Cl2	C16	1.728137
O3	N4	1.365397
O3	C19	1.415950
N4	C7	1.272283
N5	C18	1.329675
N5	C13	1.326192
C6	H21	1.095363
C6	H20	1.091490
C6	C9	1.501046
C6	C7	1.510089
C7	C8	1.482755
C8	C11	1.389948
C8	C10	1.389892
C9	C13	1.391307
C9	C12	1.388087
C10	C14	1.385030
C11	C15	1.384693
C11	H22	1.081953
C12	H23	1.082696
C12	C17	1.386128
C13	H24	1.085273
C14	H25	1.081025
C14	C16	1.385047
C15	H26	1.080708
C15	C16	1.384975
C17	C18	1.384024
C17	H27	1.081090
C18	H28	1.083683
C19	H30	1.088234
C19	H29	1.092031
C19	H31	1.091855

Solvation input


CPCM Dielectric	-0.02387675Eh
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	-1645.85520053	Eh
Nuclear Repulsion	1649.10671211	Eh
Electronic Energy	-3294.96191264	Eh
One Electron Energy	-5534.32821720	Eh
Two Electron Energy	2239.36630456	Eh
Potential Energy	-3287.30854993	Eh
Kinetic Energy	1641.45334940	Eh
Virial Ratio	2.00268168
Dispersion correction	-0.016870864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.47955	-19.15587	1.32368
y	1.47928	-1.57254	-0.09327
z	-6.32318	6.50592	0.18273
μ [Debye]			3.40469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85520053	Eh
Final Single Point Energy	-1645.87207139
CPCM Dielectric	-0.02387675	Eh
Nuclear Repulsion	1649.10671211	Eh
Dispersion correction	-0.016870864	Eh

Report data

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