oxpoconazole_CONF358_octanol

Title:	oxpoconazole_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212041
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF358_octanol
Cl	-5.412623	4.491198	1.130208
O	1.787399	1.309327	0.577175
O	0.602285	-2.639312	0.898794
N	1.934621	-0.927896	0.236077
N	2.471137	-3.157239	-0.283282
N	3.098180	-4.753975	-1.659392
C	1.132693	0.113306	0.938095
C	3.085129	-0.316128	-0.474194
C	2.548747	1.108780	-0.586008
C	-0.337284	0.156446	0.504166
C	1.233946	-0.022885	2.450415
C	4.350795	-0.334453	0.378389
C	3.358519	-0.858624	-1.869283
C	-0.608144	0.247921	-0.991205
C	1.591073	-2.213940	0.340548
C	-2.096976	0.099008	-1.323345
C	-2.948960	1.181196	-0.721438
C	3.632056	-3.676962	0.232711
C	2.186573	-3.858483	-1.410615
C	-2.969930	2.458287	-1.278946
C	-3.711153	0.954010	0.420733
C	4.003562	-4.654082	-0.640300
C	-3.722185	3.479493	-0.719712
C	-4.470305	1.962623	0.997593
C	-4.467533	3.221146	0.420346
H	3.352390	1.845817	-0.612655
H	1.950492	1.230034	-1.496213
H	-0.768331	1.026693	1.007281
H	-0.853663	-0.710759	0.915383
H	0.713425	-0.906385	2.812632
H	0.777194	0.845798	2.926353
H	2.273809	-0.078228	2.772713
H	4.719098	-1.344677	0.544563
H	4.195833	0.135696	1.349724
H	5.143033	0.214216	-0.132819
H	3.932698	-1.782962	-1.870585
H	2.441026	-1.007035	-2.439325
H	3.957143	-0.121526	-2.408227
H	-0.253368	1.202261	-1.388545
H	-0.068663	-0.535152	-1.531109
H	-2.446322	-0.878390	-0.980778
H	-2.212366	0.106140	-2.409922
H	4.057930	-3.341725	1.162988
H	1.311702	-3.653609	-2.008416
H	-2.392933	2.666222	-2.172505
H	-3.720139	-0.029341	0.875330
H	4.869373	-5.294635	-0.577619
H	-3.727590	4.462289	-1.171809
H	-5.055483	1.762818	1.885217

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	1.734973
O2	C7	1.410450
O2	C9	1.404587
O3	C15	1.212552
N4	C7	1.489973
N4	C8	1.484053
N4	C15	1.335234
N5	C15	1.433000
N5	C18	1.372623
N5	C19	1.357792
N6	C22	1.366837
N6	C19	1.301854
C7	C10	1.533293
C7	C11	1.521812
C8	C9	1.526621
C8	C12	1.526153
C8	C13	1.521617
C9	H27	1.095940
C9	H26	1.090768
C10	C14	1.522454
C10	H28	1.093735
C10	H29	1.089858
C11	H31	1.090756
C11	H32	1.090071
C11	H30	1.087527
C12	H35	1.090877
C12	H34	1.090204
C12	H33	1.088032
C13	H38	1.091845
C13	H37	1.090306
C13	H36	1.088156
C14	C16	1.532682
C14	H40	1.093499
C14	H39	1.092936
C16	C17	1.503097
C16	H41	1.093024
C16	H42	1.092710
C17	C20	1.393634
C17	C21	1.391800
C18	C22	1.361958
C18	H43	1.076647
C19	H44	1.079231
C20	C23	1.386179
C20	H45	1.083794
C21	C24	1.387941
C21	H46	1.083383
C22	H47	1.078826
C23	C25	1.386369
C23	H48	1.081808
C24	C25	1.384594
C24	H49	1.081772

Solvation input


CPCM Dielectric	-0.03222249Eh
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	-1513.52097494	Eh
Nuclear Repulsion	2383.09134374	Eh
Electronic Energy	-3896.61231868	Eh
One Electron Energy	-6802.91791857	Eh
Two Electron Energy	2906.30559990	Eh
Potential Energy	-3021.67712574	Eh
Kinetic Energy	1508.15615080	Eh
Virial Ratio	2.00355721
Dispersion correction	-0.029134274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.43955	-26.80968	1.62988
y	-9.93425	11.28290	1.34865
z	-5.84027	5.42392	-0.41634
μ [Debye]			5.48033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52097494	Eh
Final Single Point Energy	-1513.55010921
CPCM Dielectric	-0.03222249	Eh
Nuclear Repulsion	2383.09134374	Eh
Dispersion correction	-0.029134274	Eh

Report data

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