oxpoconazole_CONF141_water

Title:	oxpoconazole_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435706
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF141_water
Cl	-5.952290	1.636570	-1.949719
O	2.945052	1.674144	0.053700
O	1.781734	-1.569717	2.329549
N	2.349927	-0.465522	0.430686
N	1.559448	-2.673342	0.358429
N	1.552552	-4.787269	-0.253925
C	2.587321	0.832048	1.124376
C	2.829954	-0.407967	-0.975465
C	3.641828	0.886370	-0.882746
C	1.328793	1.400738	1.774850
C	3.736047	0.746816	2.125374
C	3.741120	-1.560581	-1.372439
C	1.702489	-0.231061	-1.987724
C	0.091207	1.421880	0.890805
C	1.913370	-1.518371	1.122210
C	-1.120599	2.001847	1.621583
C	-2.351991	1.934973	0.765447
C	0.435631	-2.847915	-0.412090
C	2.181180	-3.877420	0.434387
C	-3.104190	0.764012	0.699413
C	-2.738493	3.010112	-0.029263
C	0.455908	-4.156940	-0.779796
C	-4.210363	0.661694	-0.130017
C	-3.842654	2.928900	-0.865935
C	-4.569772	1.750601	-0.908831
H	4.670215	0.685238	-0.558417
H	3.684502	1.415957	-1.833801
H	1.573222	2.418566	2.093291
H	1.118615	0.846051	2.689831
H	3.947666	1.745550	2.508667
H	4.648102	0.361465	1.668082
H	3.492312	0.111150	2.971889
H	4.317070	-1.259903	-2.249131
H	3.194711	-2.460051	-1.649916
H	4.451022	-1.807954	-0.582514
H	1.076762	-1.116526	-2.071998
H	1.066022	0.619248	-1.745547
H	2.136274	-0.052875	-2.972326
H	0.275244	2.006451	-0.013526
H	-0.158535	0.409531	0.560680
H	-0.917115	3.036761	1.906481
H	-1.284450	1.445420	2.548177
H	-0.280846	-2.064105	-0.589108
H	3.095342	-4.017117	0.989676
H	-2.826075	-0.088240	1.308036
H	-2.172034	3.932889	0.001918
H	-0.265533	-4.677670	-1.388344
H	-4.782888	-0.255225	-0.164935
H	-4.129194	3.776190	-1.473937

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	1.734303
O2	C7	1.408348
O2	C9	1.408196
O3	C15	1.215579
N4	C15	1.333146
N4	C8	1.486943
N4	C7	1.490386
N5	C19	1.357249
N5	C15	1.429189
N5	C18	1.373732
N6	C19	1.302602
N6	C22	1.369848
C7	C10	1.526570
C7	C11	1.526051
C8	C13	1.525497
C8	C12	1.521950
C8	C9	1.530701
C9	H27	1.089398
C9	H26	1.096915
C10	H28	1.094132
C10	C14	1.521053
C10	H29	1.090432
C11	H30	1.090489
C11	H31	1.090622
C11	H32	1.086308
C12	H33	1.091199
C12	H35	1.090475
C12	H34	1.088394
C13	H38	1.090578
C13	H37	1.089388
C13	H36	1.087513
C14	H39	1.092432
C14	C16	1.529337
C14	H40	1.093711
C16	H42	1.093176
C16	H41	1.092529
C16	C17	1.501255
C17	C21	1.391715
C17	C20	1.393310
C18	C22	1.359840
C18	H43	1.076584
C19	H44	1.078681
C20	H45	1.083561
C20	C23	1.386377
C21	C24	1.387727
C21	H46	1.083220
C22	H47	1.077946
C23	H48	1.081547
C23	C25	1.386162
C24	H49	1.081514
C24	C25	1.385254

Solvation input


CPCM Dielectric	-0.03699528Eh
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	-1513.51266144	Eh
Nuclear Repulsion	2402.44388005	Eh
Electronic Energy	-3915.95654149	Eh
One Electron Energy	-6841.58492237	Eh
Two Electron Energy	2925.62838088	Eh
Potential Energy	-3021.68462169	Eh
Kinetic Energy	1508.17196024	Eh
Virial Ratio	2.00354118
Dispersion correction	-0.028942872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.43106	-30.66116	1.76990
y	2.54207	-0.55506	1.98701
z	4.19056	-4.99329	-0.80273
μ [Debye]			7.06471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51266144	Eh
Final Single Point Energy	-1513.54160431
CPCM Dielectric	-0.03699528	Eh
Nuclear Repulsion	2402.44388005	Eh
Dispersion correction	-0.028942872	Eh

Report data

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