oxpoconazole_CONF112_octanol

Title:	oxpoconazole_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212207
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_CONF112_octanol
Cl	-5.986989	1.919717	-1.970212
O	2.780203	1.677985	0.037139
O	1.989192	-1.690890	2.289019
N	2.359659	-0.506477	0.388838
N	1.765955	-2.775925	0.307382
N	0.558443	-4.261641	-0.778148
C	2.522657	0.794728	1.099722
C	2.800119	-0.389808	-1.027111
C	3.503655	0.968162	-0.934632
C	1.249234	1.260971	1.800898
C	3.707183	0.778299	2.063422
C	3.797037	-1.453691	-1.464200
C	1.634752	-0.298209	-2.006515
C	0.003817	1.302513	0.928093
C	2.057356	-1.608142	1.080759
C	-1.219776	1.790446	1.706560
C	-2.439629	1.838571	0.831866
C	2.449555	-3.964206	0.387260
C	0.623198	-3.022226	-0.388228
C	-3.227068	0.705795	0.640306
C	-2.778576	2.997601	0.138864
C	1.698595	-4.857460	-0.311493
C	-4.317796	0.720342	-0.216156
C	-3.865908	3.033740	-0.721732
C	-4.626935	1.888981	-0.893825
H	4.557440	0.849134	-0.651048
H	3.469307	1.516124	-1.876306
H	1.455944	2.262873	2.190199
H	1.072907	0.633039	2.675098
H	3.518894	0.154914	2.933218
H	3.892243	1.794059	2.415280
H	4.619111	0.416900	1.585802
H	4.563022	-1.629927	-0.707821
H	4.303376	-1.104526	-2.366192
H	3.329414	-2.403698	-1.715422
H	1.100803	-1.240318	-2.109391
H	0.920161	0.472601	-1.719129
H	2.016535	-0.044332	-2.996612
H	0.164094	1.958003	0.068942
H	-0.214874	0.309110	0.526113
H	-1.018777	2.782752	2.118771
H	-1.396404	1.127567	2.557750
H	3.393964	-4.053750	0.897223
H	-0.131698	-2.267622	-0.545344
H	-2.990674	-0.210628	1.168332
H	-2.185435	3.895069	0.269050
H	1.918702	-5.896068	-0.502631
H	-4.917386	-0.170132	-0.349748
H	-4.112936	3.945474	-1.248930

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	1.734734
O2	C7	1.405545
O2	C9	1.404126
O3	C15	1.213007
N4	C7	1.491663
N4	C8	1.487457
N4	C15	1.335593
N5	C15	1.430644
N5	C18	1.373208
N5	C19	1.360305
N6	C22	1.368471
N6	C19	1.300915
C7	C11	1.527118
C7	C10	1.526642
C8	C9	1.532187
C8	C13	1.525026
C8	C12	1.522084
C9	H26	1.097748
C9	H27	1.090042
C10	C14	1.521374
C10	H28	1.094574
C10	H29	1.090695
C11	H32	1.091028
C11	H31	1.090789
C11	H30	1.086557
C12	H34	1.091735
C12	H33	1.090826
C12	H35	1.088254
C13	H38	1.091102
C13	H37	1.089669
C13	H36	1.087775
C14	C16	1.530121
C14	H40	1.093738
C14	H39	1.092473
C16	C17	1.501815
C16	H42	1.093220
C16	H41	1.093156
C17	C20	1.392816
C17	C21	1.392296
C18	C22	1.360184
C18	H43	1.077028
C19	H44	1.078879
C20	C23	1.386876
C20	H45	1.083755
C21	C24	1.387163
C21	H46	1.083611
C22	H47	1.078743
C23	C25	1.385828
C23	H48	1.081804
C24	C25	1.385370
C24	H49	1.081767

Solvation input


CPCM Dielectric	-0.03111303Eh
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	-1513.52350630	Eh
Nuclear Repulsion	2391.37446881	Eh
Electronic Energy	-3904.89797511	Eh
One Electron Energy	-6819.62861480	Eh
Two Electron Energy	2914.73063969	Eh
Potential Energy	-3021.68106854	Eh
Kinetic Energy	1508.15756224	Eh
Virial Ratio	2.00355795
Dispersion correction	-0.028619364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.76439	-31.23463	2.52975
y	0.57004	0.84181	1.41185
z	5.04858	-5.38997	-0.34139
μ [Debye]			7.41470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5235063	Eh
Final Single Point Energy	-1513.55212567
CPCM Dielectric	-0.03111303	Eh
Nuclear Repulsion	2391.37446881	Eh
Dispersion correction	-0.028619364	Eh

Report data

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