pyrifenox_Z_CONF39_octanol

Title:	pyrifenox_Z_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212866
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_CONF39_octanol
Cl	-0.168067	-1.949502	1.562708
Cl	-5.316840	-0.945348	0.458231
O	0.661402	-1.411526	-1.621653
N	1.268778	-0.347502	-1.029878
N	4.194485	2.954006	-0.991336
C	1.010263	1.540333	0.415680
C	0.481815	0.336014	-0.308912
C	-0.951921	0.011091	-0.118595
C	2.472252	1.784855	0.201109
C	-1.356451	-1.023356	0.717962
C	-1.933216	0.751841	-0.766247
C	3.438791	1.083556	0.911126
C	2.915337	2.706802	-0.738488
C	-2.694257	-1.326102	0.908295
C	-3.278988	0.468326	-0.600219
C	-3.643819	-0.572849	0.236859
C	4.777031	1.332615	0.658961
C	5.104058	2.275590	-0.304074
C	1.618411	-2.187114	-2.315202
H	0.426649	2.414062	0.108634
H	0.798024	1.412352	1.482158
H	-1.643479	1.562576	-1.422421
H	3.148026	0.351960	1.655850
H	2.192938	3.278131	-1.314066
H	-2.988190	-2.133391	1.564544
H	-4.026503	1.051594	-1.119362
H	5.555603	0.807285	1.195175
H	6.143033	2.490777	-0.527906
H	2.116583	-1.614037	-3.101048
H	1.069538	-3.008356	-2.773075
H	2.373217	-2.600707	-1.641938

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	1.727310
Cl2	C16	1.728225
O3	C19	1.413652
O3	N4	1.360607
N4	C7	1.267398
N5	C13	1.327125
N5	C18	1.326612
C6	C7	1.501558
C6	C9	1.497746
C6	H21	1.094897
C6	H20	1.094662
C7	C8	1.482361
C8	C10	1.390522
C8	C11	1.389642
C9	C12	1.389296
C9	C13	1.388940
C10	C14	1.384777
C11	C15	1.385297
C11	H22	1.082499
C12	C17	1.384379
C12	H23	1.083693
C13	H24	1.086079
C14	C16	1.385599
C14	H25	1.081099
C15	C16	1.384863
C15	H26	1.080967
C17	C18	1.386934
C17	H27	1.081513
C18	H28	1.084378
C19	H29	1.092770
C19	H31	1.092738
C19	H30	1.088737

Solvation input


CPCM Dielectric	-0.02098163Eh
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	-1645.86330853	Eh
Nuclear Repulsion	1587.30758212	Eh
Electronic Energy	-3233.17089065	Eh
One Electron Energy	-5410.53616557	Eh
Two Electron Energy	2177.36527493	Eh
Potential Energy	-3287.32500833	Eh
Kinetic Energy	1641.46169980	Eh
Virial Ratio	2.00268152
Dispersion correction	-0.014638917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.52661	-21.94388	-0.41727
y	7.59661	-7.85707	-0.26046
z	-8.22484	8.70936	0.48452
μ [Debye]			1.75497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86330853	Eh
Final Single Point Energy	-1645.87794745
CPCM Dielectric	-0.02098163	Eh
Nuclear Repulsion	1587.30758212	Eh
Dispersion correction	-0.014638917	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License