pyrifenox_Z_CONF33_octanol

Title:	pyrifenox_Z_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212870
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_CONF33_octanol
Cl	-0.947789	0.814953	2.111014
Cl	-5.322383	-0.951805	-0.434230
O	0.888786	-2.227522	0.124673
N	1.453369	-1.014873	-0.125558
N	4.399211	1.890251	1.027678
C	1.101220	1.285901	-0.657802
C	0.604427	-0.096080	-0.332926
C	-0.861685	-0.317264	-0.340210
C	2.578764	1.448771	-0.471338
C	-1.667605	0.083507	0.718054
C	-1.471183	-0.933979	-1.428300
C	3.478754	1.246672	-1.507914
C	3.103420	1.771469	0.775310
C	-3.041173	-0.100181	0.703571
C	-2.839911	-1.133428	-1.470872
C	-3.611790	-0.710750	-0.400223
C	4.836434	1.372339	-1.259719
C	5.246807	1.689254	0.025206
C	1.902234	-3.196779	0.313591
H	0.818686	1.510900	-1.691318
H	0.556991	2.010513	-0.046109
H	-0.864915	-1.260672	-2.263099
H	3.123036	0.993967	-2.499686
H	2.433447	1.939061	1.613863
H	-3.648689	0.220600	1.538426
H	-3.293996	-1.613751	-2.326352
H	5.565250	1.224338	-2.045072
H	6.301975	1.790580	0.253409
H	1.391014	-4.140504	0.497682
H	2.533895	-2.963196	1.174388
H	2.532678	-3.304324	-0.572462

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	1.730169
Cl2	C16	1.727829
O3	C19	1.415000
O3	N4	1.360841
N4	C7	1.268024
N5	C18	1.328070
N5	C13	1.325471
C6	C7	1.504068
C6	C9	1.498143
C6	H20	1.094808
C6	H21	1.093351
C7	C8	1.482720
C8	C11	1.391318
C8	C10	1.389261
C9	C13	1.390514
C9	C12	1.387557
C10	C14	1.385872
C11	C15	1.383838
C11	H22	1.082210
C12	C17	1.385889
C12	H23	1.083516
C13	H24	1.086334
C14	C16	1.384471
C14	H25	1.081184
C15	C16	1.385909
C15	H26	1.081087
C17	C18	1.385595
C17	H27	1.081599
C18	H28	1.084308
C19	H30	1.092945
C19	H31	1.092756
C19	H29	1.088968

Solvation input


CPCM Dielectric	-0.02110958Eh
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	-1645.86295116	Eh
Nuclear Repulsion	1585.30190806	Eh
Electronic Energy	-3231.16485922	Eh
One Electron Energy	-5406.59805529	Eh
Two Electron Energy	2175.43319607	Eh
Potential Energy	-3287.31788594	Eh
Kinetic Energy	1641.45493478	Eh
Virial Ratio	2.00268543
Dispersion correction	-0.014673685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.71830	-25.02621	-0.30790
y	-3.13005	2.60857	-0.52148
z	-8.32137	6.47545	-1.84592
μ [Debye]			4.93801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86295116	Eh
Final Single Point Energy	-1645.87762484
CPCM Dielectric	-0.02110958	Eh
Nuclear Repulsion	1585.30190806	Eh
Dispersion correction	-0.014673685	Eh

Report data

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