oxpoconazole_CONF150_octanol

Title:	oxpoconazole_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435811
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_CONF150_octanol
Cl	-5.960007	1.942017	-2.051716
O	2.802942	1.648793	0.071842
O	1.880539	-1.673617	2.336973
N	2.334155	-0.524805	0.434332
N	1.712228	-2.789399	0.367463
N	1.821202	-4.909893	-0.207831
C	2.508862	0.779234	1.136626
C	2.792685	-0.426750	-0.976794
C	3.523621	0.916213	-0.885084
C	1.232765	1.278419	1.809956
C	3.675752	0.747498	2.120878
C	3.770489	-1.513607	-1.400690
C	1.639933	-0.315794	-1.969274
C	-0.000871	1.315995	0.920323
C	1.989067	-1.611285	1.130393
C	-1.223910	1.852938	1.666461
C	-2.433148	1.891949	0.776710
C	0.585534	-3.047558	-0.375207
C	2.404682	-3.955247	0.456676
C	-3.253418	0.775382	0.635136
C	-2.730611	3.024117	0.022758
C	0.679427	-4.360006	-0.722705
C	-4.338108	0.780468	-0.229218
C	-3.810757	3.050243	-0.847065
C	-4.606781	1.922613	-0.966567
H	4.570873	0.777047	-0.586989
H	3.513249	1.457606	-1.831122
H	1.448757	2.286623	2.177436
H	1.036023	0.674591	2.696624
H	3.466371	0.121751	2.984255
H	3.864953	1.759612	2.481017
H	4.592025	0.379472	1.656804
H	4.515248	-1.716318	-0.630133
H	4.305155	-1.171275	-2.288892
H	3.281599	-2.447279	-1.672526
H	0.950209	0.485415	-1.705733
H	2.039365	-0.097121	-2.960824
H	1.075766	-1.241896	-2.054503
H	0.182505	1.942014	0.043852
H	-0.233807	0.315120	0.545744
H	-1.008852	2.855599	2.045192
H	-1.422933	1.224738	2.538779
H	-0.180777	-2.311832	-0.550793
H	3.334748	-4.027897	0.999042
H	-3.048949	-0.119801	1.210759
H	-2.111437	3.908788	0.113391
H	-0.018903	-4.935990	-1.309443
H	-4.964515	-0.096586	-0.322530
H	-4.025961	3.941428	-1.421273

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	1.734689
O2	C7	1.405838
O2	C9	1.404193
O3	C15	1.213054
N4	C15	1.335674
N4	C8	1.486991
N4	C7	1.491394
N5	C15	1.430613
N5	C19	1.358916
N5	C18	1.373916
N6	C19	1.301295
N6	C22	1.367889
C7	C10	1.526756
C7	C11	1.526889
C8	C13	1.525177
C8	C12	1.522185
C8	C9	1.531740
C9	H27	1.090047
C9	H26	1.097709
C10	H28	1.094609
C10	C14	1.521419
C10	H29	1.090640
C11	H31	1.090812
C11	H32	1.091038
C11	H30	1.086655
C12	H34	1.091770
C12	H33	1.090649
C12	H35	1.088417
C13	H37	1.091116
C13	H36	1.089545
C13	H38	1.087756
C14	H39	1.092579
C14	C16	1.529985
C14	H40	1.093764
C16	H42	1.093245
C16	H41	1.093168
C16	C17	1.501811
C17	C21	1.392384
C17	C20	1.392698
C18	C22	1.360915
C18	H43	1.076734
C19	H44	1.079102
C20	H45	1.083744
C20	C23	1.386970
C21	C24	1.387080
C21	H46	1.083621
C22	H47	1.078742
C23	H48	1.081812
C23	C25	1.385772
C24	H49	1.081776
C24	C25	1.385455

Solvation input


CPCM Dielectric	-0.03127645Eh
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	-1513.52356591	Eh
Nuclear Repulsion	2390.96103739	Eh
Electronic Energy	-3904.48460330	Eh
One Electron Energy	-6818.58380980	Eh
Two Electron Energy	2914.09920650	Eh
Potential Energy	-3021.68053840	Eh
Kinetic Energy	1508.15697250	Eh
Virial Ratio	2.00355838
Dispersion correction	-0.028652245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.70227	-30.16972	1.53255
y	1.38634	0.49912	1.88546
z	4.58527	-5.29824	-0.71297
μ [Debye]			6.43632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52356591	Eh
Final Single Point Energy	-1513.55221815
CPCM Dielectric	-0.03127645	Eh
Nuclear Repulsion	2390.96103739	Eh
Dispersion correction	-0.028652245	Eh

Report data

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