oxpoconazole_CONF364_water

Title:	oxpoconazole_CONF364_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211862
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_CONF364_water
Cl	-5.393452	4.465768	1.150170
O	1.793776	1.311303	0.609519
O	0.529019	-2.624553	0.800709
N	1.930041	-0.925180	0.250642
N	2.438677	-3.149416	-0.306624
N	3.100071	-4.712921	-1.706370
C	1.124123	0.115016	0.949056
C	3.092249	-0.314554	-0.444234
C	2.567628	1.114725	-0.550129
C	-0.337931	0.177431	0.493399
C	1.203566	-0.043181	2.459577
C	4.350473	-0.346746	0.417951
C	3.369389	-0.847787	-1.842146
C	-0.585002	0.261870	-1.006728
C	1.553316	-2.203375	0.299639
C	-2.069148	0.112520	-1.356879
C	-2.926847	1.184668	-0.746056
C	3.611331	-3.649631	0.203503
C	2.172835	-3.834531	-1.446631
C	-2.925519	2.476330	-1.269447
C	-3.712997	0.932706	0.374404
C	4.000778	-4.608591	-0.680069
C	-3.679074	3.488983	-0.696317
C	-4.474367	1.932205	0.964525
C	-4.447902	3.205922	0.422258
H	3.377549	1.843950	-0.561049
H	1.978524	1.248387	-1.463520
H	-0.762039	1.057633	0.984118
H	-0.875137	-0.677122	0.903359
H	0.715574	0.803985	2.942885
H	2.239168	-0.078946	2.797540
H	0.699437	-0.946948	2.794874
H	5.145160	0.208293	-0.081530
H	4.715677	-1.359163	0.574624
H	4.187417	0.110898	1.393829
H	3.939352	-1.774691	-1.847259
H	2.452639	-0.987170	-2.415884
H	3.974123	-0.108846	-2.370657
H	-0.223906	1.214073	-1.402969
H	-0.038448	-0.523463	-1.536147
H	-2.419136	-0.869225	-1.028694
H	-2.173834	0.134706	-2.443989
H	4.027603	-3.320621	1.140055
H	1.296267	-3.638345	-2.044875
H	-2.328282	2.702292	-2.144873
H	-3.738024	-0.062632	0.800977
H	4.877028	-5.234260	-0.620637
H	-3.666909	4.483880	-1.120312
H	-5.078188	1.714077	1.834903

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	1.735262
O2	C7	1.412382
O2	C9	1.407932
O3	C15	1.215585
N4	C7	1.489729
N4	C8	1.485410
N4	C15	1.333456
N5	C15	1.430529
N5	C18	1.373158
N5	C19	1.356345
N6	C22	1.369471
N6	C19	1.303380
C7	C10	1.532684
C7	C11	1.520859
C8	C9	1.526198
C8	C12	1.525623
C8	C13	1.521612
C9	H27	1.095076
C9	H26	1.089890
C10	C14	1.522680
C10	H28	1.093356
C10	H29	1.089458
C11	H30	1.090602
C11	H31	1.089940
C11	H32	1.087826
C12	H33	1.090448
C12	H35	1.090121
C12	H34	1.087616
C13	H38	1.091357
C13	H37	1.090428
C13	H36	1.088134
C14	C16	1.532188
C14	H40	1.093505
C14	H39	1.092743
C16	C17	1.502749
C16	H41	1.092712
C16	H42	1.092364
C17	C20	1.393675
C17	C21	1.391743
C18	C22	1.360872
C18	H43	1.076411
C19	H44	1.079239
C20	C23	1.386286
C20	H45	1.083569
C21	C24	1.388137
C21	H46	1.083184
C22	H47	1.078336
C23	C25	1.386517
C23	H48	1.081545
C24	C25	1.384597
C24	H49	1.081544

Solvation input


CPCM Dielectric	-0.03825119Eh
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	-1513.51060553	Eh
Nuclear Repulsion	2387.14363328	Eh
Electronic Energy	-3900.65423881	Eh
One Electron Energy	-6811.08845239	Eh
Two Electron Energy	2910.43421358	Eh
Potential Energy	-3021.67093284	Eh
Kinetic Energy	1508.16032731	Eh
Virial Ratio	2.00354755
Dispersion correction	-0.029250044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50677	-26.72456	1.78221
y	-9.86858	11.25636	1.38777
z	-5.68714	5.28655	-0.40059
μ [Debye]			5.83101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51060553	Eh
Final Single Point Energy	-1513.53985557
CPCM Dielectric	-0.03825119	Eh
Nuclear Repulsion	2387.14363328	Eh
Dispersion correction	-0.029250044	Eh

Report data

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