pyrifenox_E_CONF41_water

Title:	pyrifenox_E_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212973
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_CONF41_water
Cl	-0.527615	-2.226242	-2.084328
Cl	-4.445640	-1.414769	1.476033
O	3.387687	-0.668279	0.160616
N	2.125698	-1.034647	0.513960
N	2.500732	3.742889	0.017743
C	1.448831	0.409477	-1.387721
C	1.224947	-0.537624	-0.237042
C	-0.167919	-0.803315	0.186736
C	1.368340	1.820061	-0.866653
C	-1.066121	-1.516549	-0.601875
C	-0.629956	-0.297921	1.398788
C	0.146638	2.464063	-0.707781
C	2.511200	2.513925	-0.484473
C	-2.382419	-1.713260	-0.219722
C	-1.939225	-0.480903	1.810177
C	-2.804786	-1.183448	0.988772
C	0.121165	3.744557	-0.180685
C	1.322593	4.338689	0.168763
C	4.333400	-1.282058	1.018209
H	2.409851	0.228413	-1.867201
H	0.679479	0.259547	-2.144800
H	0.047109	0.262037	2.029330
H	-0.774471	1.975824	-1.002117
H	3.485434	2.052623	-0.601404
H	-3.059674	-2.275216	-0.847238
H	-2.275122	-0.073826	2.753263
H	-0.810740	4.275751	-0.046343
H	1.334755	5.338888	0.585038
H	4.193804	-0.977965	2.057403
H	5.310932	-0.944611	0.680343
H	4.293488	-2.371308	0.954288

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	1.729543
Cl2	C16	1.727233
O3	C19	1.416532
O3	N4	1.360770
N4	C7	1.273730
N5	C18	1.328833
N5	C13	1.327661
C6	C7	1.507046
C6	C9	1.505901
C6	H21	1.089748
C6	H20	1.089149
C7	C8	1.479951
C8	C11	1.392110
C8	C10	1.391897
C9	C13	1.390553
C9	C12	1.390156
C10	C14	1.384694
C11	C15	1.384525
C11	H22	1.081459
C12	C17	1.384971
C12	H23	1.083260
C13	H24	1.084253
C14	C16	1.385479
C14	H25	1.080854
C15	C16	1.384728
C15	H26	1.080717
C17	C18	1.385112
C17	H27	1.081047
C18	H28	1.083435
C19	H31	1.091854
C19	H29	1.091734
C19	H30	1.087930

Solvation input


CPCM Dielectric	-0.02107921Eh
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	-1645.85638096	Eh
Nuclear Repulsion	1605.80342781	Eh
Electronic Energy	-3251.65980876	Eh
One Electron Energy	-5447.15929756	Eh
Two Electron Energy	2195.49948879	Eh
Potential Energy	-3287.30754207	Eh
Kinetic Energy	1641.45116111	Eh
Virial Ratio	2.00268373
Dispersion correction	-0.015611541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.68248	-21.28121	-0.59873
y	12.28655	-12.25359	0.03296
z	3.16633	-3.22787	-0.06153
μ [Debye]			1.53215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85638096	Eh
Final Single Point Energy	-1645.8719925
CPCM Dielectric	-0.02107921	Eh
Nuclear Repulsion	1605.80342781	Eh
Dispersion correction	-0.015611541	Eh

Report data

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