oxpoconazole_CONF178_water

Title:	oxpoconazole_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211924
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_CONF178_water
Cl	-5.028039	1.245328	-2.414109
O	1.897635	1.487614	-0.604536
O	2.085333	-1.295184	2.459212
N	1.926509	-0.582689	0.306662
N	1.859353	-2.861845	0.833562
N	0.940505	-4.744785	0.159953
C	1.846565	0.867107	0.660255
C	2.124823	-0.748141	-1.158191
C	2.641603	0.655957	-1.461290
C	0.490019	1.183390	1.283686
C	3.028620	1.336021	1.503559
C	3.173355	-1.776077	-1.555460
C	0.812574	-0.986853	-1.899705
C	0.229482	2.668774	1.503374
C	1.974329	-1.507263	1.267610
C	-1.217298	2.939723	1.930915
C	-2.209411	2.537533	0.875794
C	2.801573	-3.840747	1.029273
C	0.755266	-3.465737	0.322274
C	-2.345914	3.291086	-0.288413
C	-2.971720	1.379937	1.000130
C	2.220911	-4.986762	0.584742
C	-3.207984	2.903953	-1.302274
C	-3.840875	0.974061	-0.003064
C	-3.948034	1.741475	-1.150100
H	3.718661	0.728608	-1.266509
H	2.460154	0.953406	-2.493171
H	0.401275	0.659559	2.237412
H	-0.277914	0.770309	0.624214
H	2.956437	1.007257	2.536335
H	3.055264	2.425746	1.502952
H	3.978191	0.982209	1.099682
H	4.059334	-1.724162	-0.922092
H	3.489746	-1.562561	-2.577953
H	2.799151	-2.797858	-1.551639
H	0.050793	-0.255552	-1.629793
H	0.982764	-0.910251	-2.973986
H	0.411036	-1.980615	-1.713581
H	0.894416	3.059616	2.276748
H	0.440647	3.234818	0.592852
H	-1.322344	4.004813	2.149043
H	-1.430061	2.407796	2.861457
H	3.780134	-3.629452	1.426772
H	-0.165559	-2.933500	0.146544
H	-1.768381	4.199565	-0.412402
H	-2.886900	0.774714	1.894571
H	2.655286	-5.972761	0.549154
H	-3.300390	3.503306	-2.197875
H	-4.421993	0.069294	0.112904

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	1.735019
O2	C7	1.409728
O2	C9	1.406829
O3	C15	1.215407
N4	C7	1.494432
N4	C8	1.487447
N4	C15	1.334371
N5	C15	1.427063
N5	C18	1.372709
N5	C19	1.358348
N6	C22	1.370561
N6	C19	1.302546
C7	C10	1.526079
C7	C11	1.525875
C8	C9	1.526572
C8	C13	1.526048
C8	C12	1.521149
C9	H26	1.096937
C9	H27	1.089118
C10	C14	1.523978
C10	H29	1.093280
C10	H28	1.091727
C11	H32	1.090864
C11	H31	1.090051
C11	H30	1.086242
C12	H34	1.091414
C12	H33	1.090325
C12	H35	1.088154
C13	H37	1.090372
C13	H36	1.089938
C13	H38	1.087859
C14	C16	1.532768
C14	H40	1.092724
C14	H39	1.092246
C16	C17	1.503105
C16	H42	1.092759
C16	H41	1.092260
C17	C20	1.393504
C17	C21	1.391619
C18	C22	1.359458
C18	H43	1.077141
C19	H44	1.077996
C20	C23	1.385984
C20	H45	1.083629
C21	C24	1.388007
C21	H46	1.083289
C22	H47	1.078027
C23	C25	1.386429
C23	H48	1.081603
C24	C25	1.384232
C24	H49	1.081550

Solvation input


CPCM Dielectric	-0.03693365Eh
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	-1513.51117139	Eh
Nuclear Repulsion	2423.09917323	Eh
Electronic Energy	-3936.61034461	Eh
One Electron Energy	-6883.28254208	Eh
Two Electron Energy	2946.67219747	Eh
Potential Energy	-3021.67811123	Eh
Kinetic Energy	1508.16693984	Eh
Virial Ratio	2.00354353
Dispersion correction	-0.028828145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.08056	-24.26590	1.81465
y	4.76969	-3.00915	1.76054
z	5.26887	-6.01487	-0.74600
μ [Debye]			6.70042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51117139	Eh
Final Single Point Energy	-1513.53999953
CPCM Dielectric	-0.03693365	Eh
Nuclear Repulsion	2423.09917323	Eh
Dispersion correction	-0.028828145	Eh

Report data

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