penconazole_CONF24_octanol

Title:	penconazole_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207504
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF24_octanol
Cl	-0.314818	0.905315	-2.309739
Cl	4.129233	1.280007	0.604884
N	-1.197981	-2.318999	-0.152284
N	-0.099394	-2.513532	-0.881495
N	-0.153896	-3.940052	0.842898
C	-1.778504	0.021641	0.391618
C	-2.725546	1.168217	0.022875
C	-2.106534	-1.231239	-0.431110
C	-0.306898	0.369681	0.372530
C	-2.544771	2.409274	0.886890
C	0.424655	0.759801	-0.748189
C	0.403130	0.273298	1.568022
C	-3.547802	3.499531	0.541384
C	1.780474	1.044066	-0.687497
C	1.757266	0.544645	1.665412
C	-1.214337	-3.168370	0.877125
C	2.436930	0.931903	0.525210
C	0.493248	-3.495920	-0.252004
H	-2.003579	-0.234688	1.431978
H	-2.622480	1.434389	-1.030518
H	-3.749675	0.799592	0.141681
H	-2.073542	-1.043716	-1.501419
H	-3.117358	-1.559119	-0.188957
H	-2.647129	2.136596	1.942009
H	-1.530612	2.801532	0.771173
H	-0.126106	-0.030670	2.462490
H	-3.421223	4.374757	1.180085
H	-4.575414	3.150736	0.662934
H	-3.434215	3.830456	-0.493002
H	2.315644	1.344382	-1.577728
H	2.266225	0.452246	2.614777
H	-2.009355	-3.192704	1.606491
H	1.426522	-3.912846	-0.597970

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	1.733907
Cl2	C17	1.729570
N3	C8	1.444449
N3	C16	1.334684
N3	N4	1.332849
N4	C18	1.308652
N5	C18	1.347167
N5	C16	1.311945
C6	C8	1.534338
C6	C7	1.532154
C6	C9	1.512323
C6	H19	1.094857
C7	C10	1.522966
C7	H21	1.094915
C7	H20	1.091378
C8	H23	1.089912
C8	H22	1.087113
C9	C11	1.394050
C9	C12	1.393783
C10	C13	1.521219
C10	H24	1.094581
C10	H25	1.093515
C11	C14	1.386627
C12	C15	1.384485
C12	H26	1.082848
C13	H28	1.091979
C13	H29	1.091956
C13	H27	1.090863
C14	C17	1.383537
C14	H30	1.081253
C15	C17	1.382741
C15	H31	1.081143
C16	H32	1.079176
C18	H33	1.079129

Solvation input


CPCM Dielectric	-0.02188484Eh
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	-1589.16418080	Eh
Nuclear Repulsion	1579.48819264	Eh
Electronic Energy	-3168.65237343	Eh
One Electron Energy	-5316.23725924	Eh
Two Electron Energy	2147.58488581	Eh
Potential Energy	-3174.06306739	Eh
Kinetic Energy	1584.89888660	Eh
Virial Ratio	2.00269121
Dispersion correction	-0.017793826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.11372	27.12921	-1.98451
y	6.62580	-5.79409	0.83171
z	9.20383	-8.37563	0.82820
μ [Debye]			5.86045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1641808	Eh
Final Single Point Energy	-1589.18197462
CPCM Dielectric	-0.02188484	Eh
Nuclear Repulsion	1579.48819264	Eh
Dispersion correction	-0.017793826	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License