oxpoconazole_CONF73_water

Title:	oxpoconazole_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211820
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_CONF73_water
Cl	-5.419801	3.336198	1.539645
O	1.967082	1.430046	0.575363
O	3.299190	-2.211043	-1.571726
N	2.623405	-0.610980	-0.111485
N	1.533306	-2.690968	-0.233754
N	-0.194665	-4.048100	-0.368507
C	1.594588	0.080117	0.728770
C	3.717358	0.327785	-0.465891
C	3.372020	1.475266	0.479604
C	0.157827	-0.050886	0.231814
C	1.689220	-0.310035	2.200934
C	5.098839	-0.225487	-0.151890
C	3.619797	0.799487	-1.915202
C	-0.078099	0.289283	-1.232682
C	2.559553	-1.809957	-0.694852
C	-1.527226	0.033422	-1.656349
C	-2.520942	0.845952	-0.874632
C	1.454609	-3.335181	0.976732
C	0.528287	-3.174853	-1.009482
C	-2.651468	2.214764	-1.101623
C	-3.307197	0.267657	0.117139
C	0.380248	-4.162230	0.870047
C	-3.537472	2.986917	-0.366617
C	-4.200429	1.022531	0.864861
C	-4.306539	2.380242	0.614851
H	3.848206	1.345975	1.459107
H	3.670044	2.445350	0.083658
H	-0.432502	0.621250	0.860931
H	-0.220185	-1.049001	0.458949
H	2.716374	-0.310644	2.564868
H	1.266332	-1.292900	2.389872
H	1.116817	0.404270	2.793210
H	5.824099	0.589081	-0.185837
H	5.419142	-0.977124	-0.869526
H	5.136339	-0.659731	0.847615
H	2.651130	1.253618	-2.126389
H	4.386606	1.553195	-2.098850
H	3.779757	-0.010926	-2.622076
H	0.177677	1.334264	-1.421318
H	0.567933	-0.302192	-1.886615
H	-1.755094	-1.030065	-1.543724
H	-1.623662	0.259863	-2.720504
H	2.174807	-3.187500	1.762673
H	0.373842	-2.846295	-2.025403
H	-2.054236	2.693317	-1.868707
H	-3.227775	-0.794230	0.315940
H	-0.001306	-4.840459	1.616073
H	-3.627397	4.047197	-0.560208
H	-4.803295	0.552968	1.630230

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	1.734488
O2	C9	1.408923
O2	C7	1.408756
O3	C15	1.215253
N4	C7	1.497367
N4	C8	1.484458
N4	C15	1.334893
N5	C15	1.428977
N5	C18	1.373492
N5	C19	1.358662
N6	C22	1.370243
N6	C19	1.302332
C7	C11	1.525923
C7	C10	1.525913
C8	C13	1.527260
C8	C9	1.526411
C8	C12	1.520920
C9	H26	1.096766
C9	H27	1.089337
C10	C14	1.521882
C10	H28	1.093638
C10	H29	1.091200
C11	H32	1.090260
C11	H30	1.089722
C11	H31	1.086534
C12	H33	1.091181
C12	H35	1.090406
C12	H34	1.087453
C13	H37	1.090779
C13	H36	1.090482
C13	H38	1.087211
C14	C16	1.531316
C14	H40	1.093082
C14	H39	1.092241
C16	C17	1.502916
C16	H41	1.093441
C16	H42	1.092246
C17	C20	1.393631
C17	C21	1.391485
C18	C22	1.360016
C18	H43	1.076196
C19	H44	1.078842
C20	C23	1.386166
C20	H45	1.083567
C21	C24	1.388087
C21	H46	1.083251
C22	H47	1.078023
C23	C25	1.386650
C23	H48	1.081553
C24	C25	1.384610
C24	H49	1.081539

Solvation input


CPCM Dielectric	-0.03652558Eh
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	-1513.51200668	Eh
Nuclear Repulsion	2433.52282543	Eh
Electronic Energy	-3947.03483211	Eh
One Electron Energy	-6903.93337592	Eh
Two Electron Energy	2956.89854381	Eh
Potential Energy	-3021.67658789	Eh
Kinetic Energy	1508.16458122	Eh
Virial Ratio	2.00354565
Dispersion correction	-0.030302501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.30419	-29.45131	1.85288
y	-4.62921	6.11666	1.48745
z	-4.85117	5.77724	0.92607
μ [Debye]			6.48196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51200668	Eh
Final Single Point Energy	-1513.54230918
CPCM Dielectric	-0.03652558	Eh
Nuclear Repulsion	2433.52282543	Eh
Dispersion correction	-0.030302501	Eh

Report data

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