penconazole_CONF43_octanol

Title:	penconazole_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435290
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF43_octanol
Cl	0.491030	0.284769	2.516454
Cl	3.954452	3.285397	-0.225691
N	-1.330699	-2.825955	-0.724972
N	-1.686012	-3.335410	0.454520
N	-2.930176	-4.218463	-1.184696
C	-0.782924	-0.461721	-0.246054
C	-1.960868	0.115051	-1.038178
C	-0.310919	-1.805968	-0.816130
C	0.398605	0.477344	-0.202893
C	-2.483754	1.449978	-0.518552
C	1.031807	0.869760	0.974362
C	0.928772	0.980405	-1.391009
C	-3.041386	1.386724	0.895309
C	2.119394	1.732829	0.982417
C	2.015696	1.834968	-1.420771
C	-2.081560	-3.355400	-1.692504
C	2.600787	2.209603	-0.222521
C	-2.644223	-4.166303	0.130295
H	-1.116562	-0.656129	0.774389
H	-1.683629	0.218820	-2.091925
H	-2.781670	-0.608229	-1.016126
H	0.567183	-2.160906	-0.276281
H	-0.034783	-1.712665	-1.867222
H	-1.698592	2.209728	-0.571624
H	-3.271372	1.787793	-1.197445
H	0.477281	0.699974	-2.334311
H	-3.492777	2.338528	1.179129
H	-2.272182	1.166433	1.637035
H	-3.813184	0.618933	0.984047
H	2.579878	2.024214	1.916030
H	2.394495	2.201809	-2.364347
H	-1.973997	-3.088039	-2.732404
H	-3.153870	-4.762210	0.871367

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	C11	1.735714
Cl2	C17	1.729090
N3	C8	1.445211
N3	N4	1.333039
N3	C16	1.334250
N4	C18	1.309073
N5	C16	1.312591
N5	C18	1.346733
C6	C9	1.509873
C6	H19	1.091060
C6	C8	1.534528
C6	C7	1.532214
C7	H20	1.094537
C7	H21	1.094229
C7	C10	1.524943
C8	H23	1.090757
C8	H22	1.090175
C9	C11	1.393149
C9	C12	1.394908
C10	C13	1.521170
C10	H24	1.093854
C10	H25	1.093324
C11	C14	1.388452
C12	C15	1.382956
C12	H26	1.082730
C13	H27	1.090981
C13	H28	1.091036
C13	H29	1.092268
C14	H30	1.081011
C14	C17	1.382363
C15	H31	1.080924
C15	C17	1.385094
C16	H32	1.079094
C18	H33	1.078904

Solvation input


CPCM Dielectric	-0.02122976Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.16644225	Eh
Nuclear Repulsion	1533.48019537	Eh
Electronic Energy	-3122.64663762	Eh
One Electron Energy	-5223.58140244	Eh
Two Electron Energy	2100.93476482	Eh
Potential Energy	-3174.04495481	Eh
Kinetic Energy	1584.87851256	Eh
Virial Ratio	2.00270553
Dispersion correction	-0.017130517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.25453	24.70679	0.45226
y	-4.45514	5.35278	0.89765
z	-9.68755	8.23045	-1.45710
μ [Debye]			4.49938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16644225	Eh
Final Single Point Energy	-1589.18357277
CPCM Dielectric	-0.02122976	Eh
Nuclear Repulsion	1533.48019537	Eh
Dispersion correction	-0.017130517	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License