pyrifenox_Z_CONF40_octanol

Title:	pyrifenox_Z_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212864
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_Z_CONF40_octanol
Cl	-0.689070	1.253222	-1.585378
Cl	-5.317142	-0.790265	0.189133
O	0.805762	-2.410344	-0.409260
N	1.441164	-1.337350	0.138132
N	3.826242	2.729969	-0.707391
C	1.230013	0.798476	1.193641
C	0.650877	-0.427038	0.528850
C	-0.825398	-0.527897	0.437662
C	2.572420	1.213578	0.669595
C	-1.540653	0.221111	-0.488604
C	-1.536698	-1.373100	1.283045
C	3.743596	0.537518	0.992044
C	2.683579	2.305623	-0.183957
C	-2.921445	0.154634	-0.577722
C	-2.916644	-1.458901	1.220377
C	-3.595067	-0.691708	0.286446
C	4.943450	0.971339	0.452829
C	4.932791	2.068310	-0.395055
C	1.749774	-3.402699	-0.761502
H	0.523393	1.622987	1.088960
H	1.283382	0.599559	2.269222
H	-1.004157	-1.970665	2.011141
H	3.721654	-0.312901	1.661430
H	1.795521	2.869747	-0.452077
H	-3.455734	0.744753	-1.309233
H	-3.451829	-2.119178	1.888486
H	5.873771	0.469967	0.682819
H	5.855534	2.430237	-0.834830
H	2.459798	-3.044946	-1.510929
H	1.177743	-4.227192	-1.183869
H	2.301425	-3.767118	0.108576

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	1.730133
Cl2	C16	1.727636
O3	C19	1.414214
O3	N4	1.361870
N4	C7	1.267234
N5	C18	1.326573
N5	C13	1.326549
C6	C7	1.509712
C6	C9	1.499663
C6	H21	1.095121
C6	H20	1.090912
C7	C8	1.482523
C8	C11	1.391039
C8	C10	1.389450
C9	C13	1.390493
C9	C12	1.390210
C10	C14	1.385261
C11	C15	1.384030
C11	H22	1.082039
C12	C17	1.385136
C12	H23	1.082484
C13	H24	1.085712
C14	C16	1.384503
C14	H25	1.081117
C15	C16	1.386027
C15	H26	1.081091
C17	C18	1.386494
C17	H27	1.081557
C18	H28	1.084365
C19	H31	1.092774
C19	H29	1.092594
C19	H30	1.088762

Solvation input


CPCM Dielectric	-0.02030591Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86125427	Eh
Nuclear Repulsion	1592.76159455	Eh
Electronic Energy	-3238.62284882	Eh
One Electron Energy	-5421.53345769	Eh
Two Electron Energy	2182.91060887	Eh
Potential Energy	-3287.31669466	Eh
Kinetic Energy	1641.45544039	Eh
Virial Ratio	2.00268409
Dispersion correction	-0.014879581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.09501	-24.06212	0.03289
y	-6.80189	5.35247	-1.44942
z	6.11691	-4.65929	1.45762
μ [Debye]			5.22559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86125427	Eh
Final Single Point Energy	-1645.87613385
CPCM Dielectric	-0.02030591	Eh
Nuclear Repulsion	1592.76159455	Eh
Dispersion correction	-0.014879581	Eh

Report data

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