pyrifenox_E_CONF43_water

Title:	pyrifenox_E_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212971
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_CONF43_water
Cl	-0.222736	-1.195259	2.850868
Cl	-4.515629	-1.968575	-0.259581
O	3.358163	-0.642726	-0.189228
N	2.091805	-1.139115	-0.251922
N	0.027507	3.478231	-1.443313
C	1.502638	0.960518	0.929315
C	1.230181	-0.383296	0.302398
C	-0.178124	-0.818987	0.175106
C	1.421658	2.021936	-0.136237
C	-0.948430	-1.166411	1.281302
C	-0.787176	-0.850702	-1.075810
C	2.542667	2.472136	-0.823307
C	0.191951	2.566564	-0.493318
C	-2.280937	-1.523234	1.164326
C	-2.118031	-1.203731	-1.225047
C	-2.852530	-1.531701	-0.097952
C	2.385783	3.429985	-1.812043
C	1.111500	3.897025	-2.088139
C	4.266624	-1.535375	-0.808248
H	0.756970	1.161560	1.698176
H	2.477328	0.978781	1.415337
H	-0.210130	-0.582594	-1.950483
H	3.525293	2.087842	-0.583780
H	-0.707225	2.252031	0.026642
H	-2.857052	-1.796080	2.037269
H	-2.571319	-1.216100	-2.205932
H	3.236101	3.810567	-2.360776
H	0.958829	4.645286	-2.856574
H	4.299154	-2.500501	-0.298995
H	5.245886	-1.066627	-0.737209
H	4.025689	-1.692328	-1.861420

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	1.729451
Cl2	C16	1.727102
O3	C19	1.416089
O3	N4	1.361615
N4	C7	1.273157
N5	C18	1.328996
N5	C13	1.326902
C6	C7	1.507678
C6	C9	1.506176
C6	H20	1.089764
C6	H21	1.089299
C7	C8	1.479646
C8	C10	1.392029
C8	C11	1.391668
C9	C13	1.391512
C9	C12	1.389750
C10	C14	1.384406
C11	C15	1.384946
C11	H22	1.081627
C12	C17	1.385527
C12	H23	1.081947
C13	H24	1.085268
C14	C16	1.385690
C14	H25	1.080918
C15	C16	1.384701
C15	H26	1.080629
C17	C18	1.384974
C17	H27	1.081199
C18	H28	1.083372
C19	H29	1.091726
C19	H31	1.091721
C19	H30	1.087991

Solvation input


CPCM Dielectric	-0.02067301Eh
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	-1645.85667895	Eh
Nuclear Repulsion	1603.17500642	Eh
Electronic Energy	-3249.03168536	Eh
One Electron Energy	-5442.17417210	Eh
Two Electron Energy	2193.14248673	Eh
Potential Energy	-3287.30697116	Eh
Kinetic Energy	1641.45029221	Eh
Virial Ratio	2.00268445
Dispersion correction	-0.015532613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.48666	-21.89516	1.59149
y	10.17335	-10.15997	0.01337
z	-10.71696	10.44665	-0.27031
μ [Debye]			4.10333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85667895	Eh
Final Single Point Energy	-1645.87221156
CPCM Dielectric	-0.02067301	Eh
Nuclear Repulsion	1603.17500642	Eh
Dispersion correction	-0.015532613	Eh

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