pyrifenox_E_CONF69_octanol

Title:	pyrifenox_E_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434371
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF69_octanol
Cl	-0.793713	-1.911018	-2.249551
Cl	-4.427445	-2.106900	1.677866
O	3.146612	-0.339790	-0.022923
N	1.953275	-0.832842	0.396160
N	3.047877	3.746168	-0.585523
C	1.071940	0.637724	-1.377872
C	0.968794	-0.383616	-0.271637
C	-0.359803	-0.835875	0.196369
C	1.430027	1.990188	-0.817821
C	-1.257356	-1.503597	-0.633588
C	-0.753341	-0.592972	1.510051
C	0.530615	2.718970	-0.048094
C	2.677217	2.560402	-1.048669
C	-2.509126	-1.898959	-0.193104
C	-1.997325	-0.978252	1.979501
C	-2.867203	-1.623558	1.116590
C	0.909437	3.955658	0.448357
C	2.178565	4.426504	0.151430
C	4.190922	-0.820549	0.802240
H	1.816193	0.328000	-2.113989
H	0.120150	0.709008	-1.903109
H	-0.072338	-0.081311	2.177172
H	-0.460584	2.331730	0.158574
H	3.408184	2.029052	-1.649064
H	-3.185206	-2.421629	-0.855538
H	-2.280727	-0.773057	3.002364
H	0.232399	4.547931	1.048739
H	2.505899	5.391727	0.520956
H	5.110375	-0.388627	0.411086
H	4.268116	-1.909582	0.767589
H	4.065083	-0.502472	1.839719

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	1.729825
Cl2	C16	1.727138
O3	N4	1.357492
O3	C19	1.415135
N4	C7	1.271597
N5	C18	1.327275
N5	C13	1.325871
C6	H20	1.091655
C6	C9	1.506998
C6	C7	1.509149
C6	H21	1.089431
C7	C8	1.479438
C8	C11	1.392708
C8	C10	1.392940
C9	C13	1.390654
C9	C12	1.390160
C10	C14	1.384654
C11	H22	1.081948
C11	C15	1.384312
C12	C17	1.385412
C12	H23	1.084040
C13	H24	1.084951
C14	C16	1.385411
C14	H25	1.081243
C15	C16	1.384819
C15	H26	1.081051
C17	C18	1.385838
C17	H27	1.081493
C18	H28	1.084137
C19	H29	1.088555
C19	H30	1.092315
C19	H31	1.092415

Solvation input


CPCM Dielectric	-0.01861143Eh
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	-1645.86326206	Eh
Nuclear Repulsion	1592.62480561	Eh
Electronic Energy	-3238.48806767	Eh
One Electron Energy	-5420.79171811	Eh
Two Electron Energy	2182.30365044	Eh
Potential Energy	-3287.31337046	Eh
Kinetic Energy	1641.45010840	Eh
Virial Ratio	2.00268857
Dispersion correction	-0.015206682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.60447	-22.20031	-0.59584
y	14.26207	-14.16969	0.09237
z	3.90374	-3.36611	0.53764
μ [Debye]			2.05338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86326206	Eh
Final Single Point Energy	-1645.87846875
CPCM Dielectric	-0.01861143	Eh
Nuclear Repulsion	1592.62480561	Eh
Dispersion correction	-0.015206682	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License