oxpoconazole_CONF47_octanol

Title:	oxpoconazole_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435741
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF47_octanol
Cl	-4.398888	1.219943	-2.617495
O	1.533770	1.406406	-0.669708
O	2.129002	-1.252544	2.429241
N	1.672476	-0.619061	0.298422
N	1.890904	-2.886452	0.873960
N	1.350463	-5.016662	0.964025
C	1.770227	0.841973	0.595084
C	1.075133	-0.835223	-1.047976
C	0.592707	0.593817	-1.320059
C	0.678001	1.267582	1.588587
C	3.161214	1.262140	1.028004
C	2.116349	-1.228724	-2.091067
C	-0.112095	-1.786952	-1.071664
C	0.468366	2.781327	1.672075
C	1.905376	-1.510812	1.264919
C	-0.993720	3.145837	1.963479
C	-1.904295	2.704332	0.851411
C	2.838046	-3.556489	0.139042
C	1.034329	-3.820077	1.365730
C	-1.872963	3.349160	-0.384086
C	-2.739144	1.599345	0.989423
C	2.477685	-4.867405	0.203516
C	-2.637848	2.905960	-1.451123
C	-3.510052	1.135505	-0.068141
C	-3.448356	1.793236	-1.284436
H	0.590129	0.832963	-2.383378
H	-0.423252	0.753428	-0.935848
H	0.912628	0.873977	2.576393
H	-0.255063	0.781752	1.292995
H	3.915677	0.892400	0.333225
H	3.399994	0.901851	2.025153
H	3.227557	2.350736	1.046775
H	2.490361	-2.238979	-1.941225
H	2.965210	-0.544046	-2.094215
H	1.663117	-1.203755	-3.083189
H	0.176162	-2.836637	-1.062568
H	-0.799531	-1.601881	-0.245355
H	-0.666846	-1.623894	-1.997935
H	1.100393	3.208919	2.453641
H	0.762999	3.268205	0.740325
H	-1.068062	4.227680	2.098739
H	-1.309244	2.690810	2.905714
H	3.680952	-3.061241	-0.311357
H	0.195102	-3.554672	1.990004
H	-1.236011	4.214653	-0.524530
H	-2.790283	1.078089	1.937985
H	2.979322	-5.708839	-0.248360
H	-2.597370	3.421714	-2.401260
H	-4.146059	0.270033	0.061690

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	C25	1.734711
O2	C7	1.405061
O2	C9	1.403160
O3	C15	1.213407
N4	C8	1.488735
N4	C7	1.494050
N4	C15	1.335507
N5	C15	1.430190
N5	C19	1.359123
N5	C18	1.373365
N6	C22	1.367948
N6	C19	1.301201
C7	C10	1.536603
C7	C11	1.516181
C8	C12	1.525455
C8	C9	1.532618
C8	C13	1.521795
C9	H26	1.089883
C9	H27	1.097846
C10	H28	1.088915
C10	C14	1.530471
C10	H29	1.092709
C11	H32	1.090777
C11	H31	1.086798
C11	H30	1.090248
C12	H35	1.091031
C12	H33	1.087636
C12	H34	1.090577
C13	H37	1.090691
C13	H36	1.088583
C13	H38	1.091932
C14	C16	1.534757
C14	H40	1.091795
C14	H39	1.092309
C16	C17	1.503585
C16	H41	1.092797
C16	H42	1.092891
C17	C21	1.391767
C17	C20	1.394001
C18	C22	1.361072
C18	H43	1.076392
C19	H44	1.079101
C20	H45	1.083748
C20	C23	1.385656
C21	H46	1.083556
C21	C24	1.388484
C22	H47	1.078815
C23	H48	1.081851
C23	C25	1.386673
C24	H49	1.081852
C24	C25	1.384121

Solvation input


CPCM Dielectric	-0.02984132Eh
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	-1513.52018693	Eh
Nuclear Repulsion	2477.24400366	Eh
Electronic Energy	-3990.76419058	Eh
One Electron Energy	-6991.10556797	Eh
Two Electron Energy	3000.34137739	Eh
Potential Energy	-3021.67883039	Eh
Kinetic Energy	1508.15864346	Eh
Virial Ratio	2.00355503
Dispersion correction	-0.031359694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.24881	-18.01411	0.23470
y	5.06926	-3.13214	1.93711
z	5.47784	-6.50535	-1.02752
μ [Debye]			5.60539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52018693	Eh
Final Single Point Energy	-1513.55154662
CPCM Dielectric	-0.02984132	Eh
Nuclear Repulsion	2477.24400366	Eh
Dispersion correction	-0.031359694	Eh

Report data

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