oxpoconazole_CONF188_octanol

Title:	oxpoconazole_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435800
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_CONF188_octanol
Cl	-4.510514	2.036181	-3.061346
O	2.164707	1.494402	0.297351
O	1.649239	-2.613602	-1.287357
N	2.148066	-0.721025	-0.136775
N	1.250367	-2.605918	0.944796
N	1.353656	-3.744252	2.825752
C	1.810249	0.285074	0.923784
C	2.791584	-0.053934	-1.293061
C	3.210470	1.240128	-0.606579
C	0.306983	0.338043	1.194255
C	2.639399	0.113575	2.193249
C	4.010119	-0.801977	-1.810103
C	1.793793	0.242942	-2.411584
C	-0.136550	1.538495	2.022247
C	1.692068	-1.974076	-0.258513
C	-1.655762	1.566384	2.222032
C	-2.408918	1.685909	0.926765
C	0.017458	-3.189888	1.113747
C	2.020588	-2.996375	1.997064
C	-2.439446	2.895534	0.235610
C	-3.049360	0.590036	0.356138
C	0.098065	-3.862600	2.292052
C	-3.082055	3.013428	-0.986507
C	-3.698313	0.686128	-0.866868
C	-3.706543	1.901308	-1.530233
H	4.175338	1.128348	-0.094616
H	3.289093	2.077010	-1.300552
H	-0.005387	-0.570243	1.711897
H	-0.207111	0.345171	0.229126
H	3.674406	-0.145165	1.971243
H	2.233648	-0.647300	2.855352
H	2.645185	1.050221	2.750021
H	4.671133	-1.097519	-0.994264
H	4.576290	-0.143487	-2.471100
H	3.747619	-1.689178	-2.381646
H	0.965694	0.858471	-2.057302
H	2.293256	0.790613	-3.212183
H	1.382202	-0.666831	-2.842897
H	0.333398	1.513993	3.008344
H	0.178793	2.469568	1.546748
H	-1.903973	2.409383	2.871395
H	-1.971387	0.664058	2.751852
H	-0.787898	-3.053207	0.411546
H	3.060948	-2.724656	2.081143
H	-1.953929	3.768880	0.655489
H	-3.044346	-0.363922	0.870187
H	-0.679673	-4.424572	2.784850
H	-3.095526	3.962279	-1.505979
H	-4.187544	-0.179512	-1.293037

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	1.734609
O2	C9	1.405477
O2	C7	1.407314
O3	C15	1.212167
N4	C15	1.338989
N4	C7	1.500380
N4	C8	1.481932
N5	C19	1.361237
N5	C15	1.429082
N5	C18	1.374638
N6	C19	1.300324
N6	C22	1.369434
C7	C11	1.525924
C7	C10	1.528322
C8	C9	1.523588
C8	C13	1.528010
C8	C12	1.520437
C9	H26	1.097985
C9	H27	1.090024
C10	H28	1.091106
C10	H29	1.093534
C10	C14	1.524263
C11	H30	1.089712
C11	H32	1.089649
C11	H31	1.087173
C12	H35	1.087517
C12	H33	1.090815
C12	H34	1.091364
C13	H36	1.090935
C13	H37	1.091039
C13	H38	1.087715
C14	H39	1.092629
C14	C16	1.532546
C14	H40	1.091988
C16	H41	1.092670
C16	C17	1.503079
C16	H42	1.092941
C17	C20	1.393492
C17	C21	1.391660
C18	C22	1.359206
C18	H43	1.077203
C19	H44	1.078540
C20	H45	1.083863
C20	C23	1.385790
C21	H46	1.083655
C21	C24	1.387846
C22	H47	1.078675
C23	H48	1.081828
C23	C25	1.386519
C24	H49	1.081804
C24	C25	1.384479

Solvation input


CPCM Dielectric	-0.03056895Eh
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	-1513.52114217	Eh
Nuclear Repulsion	2441.68240838	Eh
Electronic Energy	-3955.20355054	Eh
One Electron Energy	-6920.23875609	Eh
Two Electron Energy	2965.03520554	Eh
Potential Energy	-3021.68409813	Eh
Kinetic Energy	1508.16295596	Eh
Virial Ratio	2.00355279
Dispersion correction	-0.029158321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.92712	-23.83106	1.09607
y	2.25740	-0.28539	1.97201
z	11.73509	-11.23887	0.49622
μ [Debye]			5.87173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52114217	Eh
Final Single Point Energy	-1513.55030049
CPCM Dielectric	-0.03056895	Eh
Nuclear Repulsion	2441.68240838	Eh
Dispersion correction	-0.029158321	Eh

Report data

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