penconazole_CONF50_octanol

Title:	penconazole_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207490
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_CONF50_octanol
Cl	-0.058695	0.388452	2.818424
Cl	4.119419	1.612639	-0.278170
N	-1.317041	-2.195193	-0.873572
N	-1.259207	-2.995745	0.190126
N	0.109522	-3.736311	-1.418634
C	-1.676464	-0.022693	0.225068
C	-2.607521	1.198033	0.303193
C	-2.125436	-0.996775	-0.863691
C	-0.226048	0.375662	0.100600
C	-2.625328	2.116076	-0.912445
C	0.582054	0.584806	1.217792
C	0.371632	0.588451	-1.140818
C	-3.556980	3.301699	-0.707539
C	1.913008	0.962449	1.118405
C	1.695653	0.968484	-1.278048
C	-0.492757	-2.642758	-1.821902
C	2.459923	1.147141	-0.138390
C	-0.392931	-3.904278	-0.181056
H	-1.797804	-0.560218	1.167388
H	-3.621832	0.834066	0.496490
H	-2.326984	1.779967	1.185948
H	-2.083470	-0.572466	-1.865661
H	-3.163996	-1.276949	-0.682667
H	-1.618118	2.486752	-1.119584
H	-2.941071	1.566222	-1.803837
H	-0.208718	0.464624	-2.045598
H	-3.560499	3.958934	-1.578209
H	-3.253577	3.900696	0.153545
H	-4.585742	2.978379	-0.536548
H	2.509131	1.108380	2.008376
H	2.118002	1.120420	-2.261576
H	-0.373670	-2.153926	-2.776233
H	-0.116948	-4.724249	0.463898

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	1.735263
Cl2	C17	1.729206
N3	C8	1.445616
N3	C16	1.333825
N3	N4	1.332547
N4	C18	1.309062
N5	C18	1.346206
N5	C16	1.311954
C6	C7	1.537252
C6	C8	1.528335
C6	C9	1.509267
C6	H19	1.091615
C7	C10	1.523449
C7	H20	1.094834
C7	H21	1.093894
C8	H23	1.090813
C8	H22	1.088918
C9	C11	1.394592
C9	C12	1.394137
C10	C13	1.521731
C10	H25	1.093898
C10	H24	1.093060
C11	C14	1.387058
C12	C15	1.384301
C12	H26	1.082019
C13	H28	1.091932
C13	H29	1.091845
C13	H27	1.090888
C14	C17	1.383026
C14	H30	1.081067
C15	C17	1.383780
C15	H31	1.081106
C16	H32	1.078836
C18	H33	1.079113

Solvation input


CPCM Dielectric	-0.02255280Eh
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	-1589.16583933	Eh
Nuclear Repulsion	1559.47243657	Eh
Electronic Energy	-3148.63827590	Eh
One Electron Energy	-5275.77851928	Eh
Two Electron Energy	2127.14024338	Eh
Potential Energy	-3174.05277435	Eh
Kinetic Energy	1584.88693502	Eh
Virial Ratio	2.00269982
Dispersion correction	-0.017167339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.10018	27.64717	-1.45301
y	7.45873	-6.09612	1.36261
z	-12.14156	10.98376	-1.15780
μ [Debye]			5.85632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16583933	Eh
Final Single Point Energy	-1589.18300667
CPCM Dielectric	-0.0225528	Eh
Nuclear Repulsion	1559.47243657	Eh
Dispersion correction	-0.017167339	Eh

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