pyrifenox_E_CONF5_octanol

Title:	pyrifenox_E_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213028
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_CONF5_octanol
Cl	0.066556	0.204619	2.427013
Cl	-4.349447	-1.354956	-0.162359
O	3.605271	-1.753630	-0.155508
N	2.255824	-1.916526	-0.113142
N	0.373174	3.793861	0.169102
C	2.262366	0.544589	0.021115
C	1.618175	-0.820459	-0.012194
C	0.143916	-0.969962	-0.009370
C	1.348433	1.667934	-0.372255
C	-0.658751	-0.495579	1.023720
C	-0.487446	-1.596305	-1.080644
C	0.701366	1.688600	-1.603075
C	1.142274	2.755257	0.468789
C	-2.039019	-0.606039	0.990075
C	-1.863929	-1.724304	-1.141683
C	-2.628181	-1.217244	-0.104023
C	-0.112386	2.761157	-1.924467
C	-0.245439	3.789517	-1.004156
C	4.236645	-2.996852	-0.398557
H	2.680999	0.728353	1.014286
H	3.119864	0.529062	-0.657592
H	0.113304	-1.978306	-1.895117
H	0.836817	0.879756	-2.311276
H	1.637599	2.788668	1.433994
H	-2.639955	-0.231722	1.807130
H	-2.328794	-2.207066	-1.989894
H	-0.630466	2.805381	-2.872656
H	-0.875500	4.643905	-1.225315
H	3.936539	-3.422739	-1.358709
H	4.028889	-3.718810	0.394634
H	5.306111	-2.795071	-0.421370

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	1.727883
Cl2	C16	1.727751
O3	C19	1.415382
O3	N4	1.359903
N4	C7	1.272065
N5	C13	1.326659
N5	C18	1.326362
C6	C7	1.509784
C6	C9	1.500639
C6	H21	1.093703
C6	H20	1.093349
C7	C8	1.481823
C8	C11	1.392319
C8	C10	1.391614
C9	C12	1.390698
C9	C13	1.390010
C10	C14	1.385090
C11	C15	1.383768
C11	H22	1.081754
C12	C17	1.384147
C12	H23	1.083570
C13	H24	1.085396
C14	C16	1.384823
C14	H25	1.081118
C15	C16	1.384893
C15	H26	1.081028
C17	C18	1.386434
C17	H27	1.081400
C18	H28	1.084374
C19	H30	1.092492
C19	H29	1.092399
C19	H31	1.088574

Solvation input


CPCM Dielectric	-0.01992808Eh
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	-1645.86281061	Eh
Nuclear Repulsion	1637.38431884	Eh
Electronic Energy	-3283.24712945	Eh
One Electron Energy	-5510.56093321	Eh
Two Electron Energy	2227.31380376	Eh
Potential Energy	-3287.31599551	Eh
Kinetic Energy	1641.45318490	Eh
Virial Ratio	2.00268642
Dispersion correction	-0.016205334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09133	-19.34276	0.74857
y	-0.00321	-0.95430	-0.95751
z	-10.87502	9.41090	-1.46412
μ [Debye]			4.83665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86281061	Eh
Final Single Point Energy	-1645.87901595
CPCM Dielectric	-0.01992808	Eh
Nuclear Repulsion	1637.38431884	Eh
Dispersion correction	-0.016205334	Eh

Report data

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