pyrifenox_E_CONF34_water

Title:	pyrifenox_E_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212980
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF34_water
Cl	-0.008888	-2.431558	-1.927796
Cl	-4.533559	-1.542683	0.802176
O	3.395402	-0.551195	0.693516
N	2.103613	-0.937898	0.885683
N	-0.136164	3.681547	-0.515182
C	1.654093	0.431811	-1.139061
C	1.305080	-0.487144	0.002727
C	-0.127403	-0.793785	0.216656
C	1.411394	1.853829	-0.707141
C	-0.837063	-1.633481	-0.636324
C	-0.819520	-0.197771	1.266054
C	2.387319	2.607168	-0.064742
C	0.169007	2.448485	-0.900339
C	-2.189970	-1.875698	-0.469340
C	-2.172644	-0.420745	1.460176
C	-2.844130	-1.256358	0.583550
C	2.083063	3.896603	0.339637
C	0.810066	4.386311	0.095378
C	4.229779	-1.121694	1.685720
H	2.687284	0.297484	-1.455499
H	1.022440	0.199337	-1.997063
H	-0.291192	0.462122	1.940849
H	3.371904	2.194279	0.113704
H	-0.617938	1.897488	-1.405310
H	-2.718706	-2.537326	-1.141050
H	-2.690745	0.056624	2.279724
H	2.818303	4.514969	0.835563
H	0.544637	5.391193	0.401243
H	5.235466	-0.762975	1.476827
H	4.227153	-2.212557	1.640402
H	3.941927	-0.803141	2.689487

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	1.729364
Cl2	C16	1.727411
O3	C19	1.416377
O3	N4	1.362052
N4	C7	1.272967
N5	C18	1.328468
N5	C13	1.327372
C6	C7	1.506641
C6	C9	1.505853
C6	H21	1.090503
C6	H20	1.088880
C7	C8	1.480474
C8	C10	1.391503
C8	C11	1.391221
C9	C13	1.390851
C9	C12	1.390189
C10	C14	1.384525
C11	C15	1.385043
C11	H22	1.081637
C12	C17	1.385185
C12	H23	1.082464
C13	H24	1.085300
C14	C16	1.385671
C14	H25	1.080975
C15	C16	1.384780
C15	H26	1.080726
C17	C18	1.385640
C17	H27	1.081155
C18	H28	1.083418
C19	H30	1.091807
C19	H31	1.091734
C19	H29	1.087990

Solvation input


CPCM Dielectric	-0.02081489Eh
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	-1645.85669961	Eh
Nuclear Repulsion	1606.54177330	Eh
Electronic Energy	-3252.39847291	Eh
One Electron Energy	-5448.90810432	Eh
Two Electron Energy	2196.50963141	Eh
Potential Energy	-3287.30499816	Eh
Kinetic Energy	1641.44829856	Eh
Virial Ratio	2.00268568
Dispersion correction	-0.015640521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.62587	-21.06004	1.56583
y	13.74524	-13.54245	0.20279
z	6.49326	-6.00144	0.49182
μ [Debye]			4.20346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85669961	Eh
CPCM Dielectric	-0.02081489	Eh
Nuclear Repulsion	1606.5417733	Eh
Dispersion correction	-0.015640521	Eh

Report data

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