oxpoconazole_CONF225_octanol

Title:	oxpoconazole_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435786
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_CONF225_octanol
Cl	-4.420133	2.215114	-2.916429
O	2.125642	1.492227	0.519464
O	1.762512	-2.401325	-1.560547
N	2.173073	-0.654932	-0.172111
N	1.246306	-2.667446	0.629151
N	-0.123331	-4.025431	1.688862
C	1.807350	0.208982	1.000380
C	2.838449	0.156558	-1.220649
C	3.200967	1.373068	-0.377586
C	0.305204	0.187691	1.281333
C	2.647795	-0.088553	2.237762
C	4.091522	-0.499422	-1.778262
C	1.869585	0.559386	-2.331260
C	-0.178214	1.301851	2.203331
C	1.745465	-1.889748	-0.461264
C	-1.701358	1.275191	2.376139
C	-2.429903	1.509809	1.082241
C	1.952174	-3.177616	1.692022
C	0.011024	-3.236447	0.663799
C	-3.046210	0.468089	0.395516
C	-2.453933	2.778500	0.506130
C	1.084928	-4.007968	2.331759
C	-3.662341	0.673340	-0.831350
C	-3.063016	3.005271	-0.717689
C	-3.661639	1.944374	-1.379957
H	4.156171	1.229338	0.145179
H	3.272452	2.286490	-0.968376
H	0.029816	-0.766377	1.732432
H	-0.218070	0.251570	0.323272
H	2.593993	0.758196	2.922952
H	3.697555	-0.248151	1.988756
H	2.290837	-0.961753	2.778587
H	4.732009	-0.876613	-0.979329
H	4.663383	0.244932	-2.335753
H	3.869714	-1.317537	-2.459818
H	1.006928	1.097355	-1.934947
H	2.376606	1.221606	-3.035212
H	1.508253	-0.300100	-2.891237
H	0.278542	1.202233	3.190990
H	0.118004	2.278904	1.816467
H	-1.981761	2.042690	3.101640
H	-2.006042	0.317037	2.804754
H	2.987726	-2.943704	1.869159
H	-0.744078	-3.010882	-0.073425
H	-3.045913	-0.529918	0.817877
H	-1.987723	3.612388	1.017987
H	1.270790	-4.597756	3.215623
H	-4.131750	-0.152333	-1.349289
H	-3.069587	3.998092	-1.147313

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	1.734751
O2	C9	1.405426
O2	C7	1.406879
O3	C15	1.212611
N4	C15	1.338368
N4	C7	1.501611
N4	C8	1.483467
N5	C18	1.374124
N5	C15	1.429328
N5	C19	1.360472
N6	C22	1.368763
N6	C19	1.300500
C7	C11	1.525119
C7	C10	1.528342
C8	C9	1.523834
C8	C13	1.527882
C8	C12	1.520340
C9	H26	1.098342
C9	H27	1.090176
C10	H28	1.090676
C10	H29	1.093516
C10	C14	1.524836
C11	H31	1.090629
C11	H30	1.090580
C11	H32	1.087377
C12	H35	1.087672
C12	H33	1.091234
C12	H34	1.091734
C13	H37	1.091400
C13	H38	1.087590
C13	H36	1.091170
C14	H39	1.092712
C14	C16	1.533147
C14	H40	1.091806
C16	H41	1.092718
C16	C17	1.503328
C16	H42	1.092979
C17	C21	1.393577
C17	C20	1.391620
C18	C22	1.360464
C18	H43	1.076318
C19	H44	1.079147
C20	C23	1.388145
C20	H45	1.083701
C21	H46	1.083844
C21	C24	1.385691
C22	H47	1.078708
C23	H48	1.081823
C23	C25	1.384376
C24	H49	1.081810
C24	C25	1.386525

Solvation input


CPCM Dielectric	-0.03058085Eh
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	-1513.52093777	Eh
Nuclear Repulsion	2446.92010825	Eh
Electronic Energy	-3960.44104601	Eh
One Electron Energy	-6930.85678729	Eh
Two Electron Energy	2970.41574127	Eh
Potential Energy	-3021.67513320	Eh
Kinetic Energy	1508.15419543	Eh
Virial Ratio	2.00355848
Dispersion correction	-0.029223945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.93375	-24.74328	2.19047
y	1.71625	0.22547	1.94172
z	13.76365	-12.45531	1.30834
μ [Debye]			8.14970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52093777	Eh
Final Single Point Energy	-1513.55016171
CPCM Dielectric	-0.03058085	Eh
Nuclear Repulsion	2446.92010825	Eh
Dispersion correction	-0.029223945	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License