oxpoconazole_CONF366_water

Title:	oxpoconazole_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211861
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_CONF366_water
Cl	-5.360899	4.469488	1.278770
O	1.670930	1.182522	0.899835
O	0.536433	-2.777004	0.535755
N	1.899941	-0.983606	0.265370
N	2.498394	-3.099834	-0.558007
N	3.252109	-4.452848	-2.121037
C	1.035284	-0.068493	1.060624
C	3.055379	-0.250512	-0.312639
C	2.482910	1.162803	-0.250207
C	-0.413819	0.005999	0.564113
C	1.073586	-0.415424	2.540740
C	4.293331	-0.352262	0.573350
C	3.384192	-0.591454	-1.758728
C	-0.617432	0.221057	-0.929581
C	1.563271	-2.266918	0.132516
C	-2.093787	0.133180	-1.329758
C	-2.937009	1.201053	-0.692274
C	3.676735	-3.618054	-0.080913
C	2.285577	-3.647589	-1.780566
C	-3.751051	0.926882	0.402802
C	-2.893044	2.511240	-1.165397
C	4.122325	-4.447092	-1.063721
C	-4.499338	1.922599	1.015692
C	-3.632844	3.520382	-0.568876
C	-4.431102	3.214724	0.522735
H	3.266634	1.912722	-0.141882
H	1.915010	1.396838	-1.157211
H	-0.870794	0.829971	1.119087
H	-0.946037	-0.892433	0.875442
H	0.607537	-1.377926	2.739940
H	0.527304	0.338182	3.109036
H	2.098466	-0.445116	2.910778
H	4.694601	-1.362758	0.603122
H	4.088958	-0.037634	1.596867
H	5.076613	0.294314	0.176508
H	2.486092	-0.696833	-2.367881
H	3.964925	0.232900	-2.176016
H	3.995034	-1.485795	-1.863585
H	-0.228691	1.194871	-1.236804
H	-0.070480	-0.528628	-1.507795
H	-2.481647	-0.852641	-1.062251
H	-2.164461	0.212611	-2.416806
H	4.056936	-3.391965	0.900215
H	1.416801	-3.409449	-2.374804
H	-3.809156	-0.082852	0.790586
H	-2.272786	2.754331	-2.019959
H	5.019680	-5.044807	-1.057626
H	-5.125663	1.687543	1.865462
H	-3.587494	4.529893	-0.954267

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	1.735092
O2	C7	1.412423
O2	C9	1.407941
O3	C15	1.215395
N4	C7	1.489125
N4	C8	1.485449
N4	C15	1.333374
N5	C15	1.430044
N5	C18	1.372829
N5	C19	1.356458
N6	C22	1.369389
N6	C19	1.303283
C7	C10	1.533614
C7	C11	1.520714
C8	C9	1.526132
C8	C12	1.525731
C8	C13	1.521687
C9	H27	1.095417
C9	H26	1.090108
C10	C14	1.522770
C10	H28	1.093505
C10	H29	1.089661
C11	H31	1.090553
C11	H32	1.090041
C11	H30	1.087792
C12	H35	1.090447
C12	H34	1.090113
C12	H33	1.087661
C13	H37	1.091302
C13	H36	1.090301
C13	H38	1.088103
C14	C16	1.532151
C14	H40	1.093396
C14	H39	1.092620
C16	C17	1.502585
C16	H41	1.092629
C16	H42	1.092235
C17	C21	1.393689
C17	C20	1.391771
C18	C22	1.360796
C18	H43	1.076235
C19	H44	1.079167
C20	C23	1.388171
C20	H45	1.083197
C21	C24	1.386185
C21	H46	1.083554
C22	H47	1.078214
C23	C25	1.384648
C23	H48	1.081501
C24	C25	1.386455
C24	H49	1.081525

Solvation input


CPCM Dielectric	-0.03834207Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51074564	Eh
Nuclear Repulsion	2387.66819739	Eh
Electronic Energy	-3901.17894303	Eh
One Electron Energy	-6812.12377965	Eh
Two Electron Energy	2910.94483662	Eh
Potential Energy	-3021.67470345	Eh
Kinetic Energy	1508.16395781	Eh
Virial Ratio	2.00354523
Dispersion correction	-0.029267632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.89929	-26.20833	1.69096
y	-9.97773	11.37160	1.39387
z	-4.74218	4.63923	-0.10295
μ [Debye]			5.57623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51074564	Eh
Final Single Point Energy	-1513.54001328
CPCM Dielectric	-0.03834207	Eh
Nuclear Repulsion	2387.66819739	Eh
Dispersion correction	-0.029267632	Eh

Report data

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