oxpoconazole_CONF381_water

Title:	oxpoconazole_CONF381_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211855
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_CONF381_water
Cl	-6.036316	1.815230	-2.020848
O	3.014507	1.554322	-0.233680
O	1.547194	-1.276173	2.398750
N	2.323963	-0.508249	0.410726
N	1.690448	-2.753417	0.681428
N	0.631851	-4.569745	0.031778
C	2.586243	0.865636	0.922226
C	2.634958	-0.602586	-1.038060
C	2.562543	0.881927	-1.385648
C	1.343878	1.538552	1.519250
C	3.737626	0.887567	1.915564
C	4.045845	-1.131095	-1.276600
C	1.615977	-1.357325	-1.879308
C	0.073742	1.493603	0.680808
C	1.854530	-1.444529	1.235294
C	-1.122726	2.060427	1.448063
C	-2.373975	2.019590	0.619728
C	2.654809	-3.710727	0.488359
C	0.493960	-3.328864	0.404670
C	-2.765981	3.114539	-0.145175
C	-3.141920	0.859477	0.549339
C	1.977202	-4.819476	0.083807
C	-3.889039	3.062515	-0.958288
C	-4.267332	0.785986	-0.257457
C	-4.630442	1.893343	-1.007716
H	3.214551	1.136011	-2.221665
H	1.540691	1.171685	-1.653961
H	1.620491	2.581953	1.696551
H	1.145050	1.112408	2.501814
H	3.984411	1.919786	2.165967
H	4.626799	0.417277	1.495721
H	3.482081	0.378211	2.841498
H	4.278892	-1.079061	-2.340611
H	4.149470	-2.171594	-0.975847
H	4.795265	-0.546471	-0.742927
H	0.591283	-1.115754	-1.595176
H	1.743538	-1.049338	-2.918515
H	1.750254	-2.436689	-1.856387
H	0.199683	2.065499	-0.241246
H	-0.161741	0.467399	0.381847
H	-0.908143	3.088595	1.749355
H	-1.266126	1.485831	2.366737
H	3.697614	-3.535720	0.689821
H	-0.437099	-2.789528	0.485058
H	-2.188216	4.030124	-0.109001
H	-2.862307	-0.007250	1.136447
H	2.388559	-5.785007	-0.162408
H	-4.178684	3.924975	-1.543014
H	-4.851716	-0.123227	-0.296290

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	1.734653
O2	C7	1.412026
O2	C9	1.408338
O3	C15	1.215084
N4	C7	1.489289
N4	C8	1.484789
N4	C15	1.333004
N5	C15	1.430692
N5	C18	1.372483
N5	C19	1.356215
N6	C22	1.369322
N6	C19	1.303015
C7	C10	1.533859
C7	C11	1.520817
C8	C9	1.526381
C8	C12	1.525393
C8	C13	1.521726
C9	H27	1.095506
C9	H26	1.090228
C10	C14	1.522580
C10	H28	1.093909
C10	H29	1.089295
C11	H30	1.090450
C11	H31	1.089986
C11	H32	1.087244
C12	H33	1.090476
C12	H35	1.090056
C12	H34	1.088039
C13	H37	1.091366
C13	H36	1.090452
C13	H38	1.087926
C14	C16	1.530198
C14	H40	1.094497
C14	H39	1.092296
C16	C17	1.501143
C16	H42	1.093017
C16	H41	1.092681
C17	C21	1.393039
C17	C20	1.391998
C18	C22	1.360933
C18	H43	1.076409
C19	H44	1.078989
C20	C23	1.387486
C20	H45	1.083244
C21	C24	1.386677
C21	H46	1.083557
C22	H47	1.078001
C23	C25	1.385310
C23	H48	1.081497
C24	C25	1.385993
C24	H49	1.081518

Solvation input


CPCM Dielectric	-0.03747433Eh
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	-1513.51109040	Eh
Nuclear Repulsion	2395.75039282	Eh
Electronic Energy	-3909.26148322	Eh
One Electron Energy	-6828.19642145	Eh
Two Electron Energy	2918.93493823	Eh
Potential Energy	-3021.68080454	Eh
Kinetic Energy	1508.16971414	Eh
Virial Ratio	2.00354163
Dispersion correction	-0.028833591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.42819	-31.20206	2.22613
y	0.52142	0.98486	1.50628
z	3.39651	-4.33677	-0.94026
μ [Debye]			7.23794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5110904	Eh
Final Single Point Energy	-1513.53992399
CPCM Dielectric	-0.03747433	Eh
Nuclear Repulsion	2395.75039282	Eh
Dispersion correction	-0.028833591	Eh

Report data

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