oxpoconazole_CONF307_water

Title:	oxpoconazole_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211880
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_CONF307_water
Cl	-6.159074	0.847436	0.620389
O	2.769695	1.366105	0.885813
O	0.002343	-1.647147	0.274814
N	2.041379	-0.653556	0.194139
N	1.751268	-2.878263	-0.488401
N	2.002837	-4.592920	-1.844742
C	1.577448	0.620395	0.821519
C	3.431351	-0.505838	-0.315981
C	3.540476	1.017987	-0.239285
C	0.539766	1.319411	-0.068824
C	1.093347	0.415903	2.245536
C	4.456177	-1.144642	0.614667
C	3.637996	-0.957038	-1.754364
C	0.286337	2.774496	0.306313
C	1.191939	-1.665090	0.023896
C	-0.828551	3.403873	-0.536781
C	-2.173694	2.786464	-0.278082
C	2.467391	-3.818682	0.210573
C	1.484853	-3.404512	-1.709648
C	-2.705558	1.816836	-1.123789
C	-2.907257	3.143363	0.851992
C	2.611542	-4.864566	-0.647615
C	-3.927173	1.214256	-0.856747
C	-4.130419	2.556027	1.136215
C	-4.629788	1.590819	0.275468
H	4.566663	1.351054	-0.086434
H	3.160469	1.489541	-1.154556
H	-0.392275	0.758069	-0.014319
H	0.861158	1.274050	-1.114361
H	0.977605	1.379671	2.741002
H	1.811170	-0.169567	2.820088
H	0.130086	-0.086097	2.275854
H	5.460540	-0.881857	0.280070
H	4.393185	-2.230717	0.611511
H	4.343158	-0.797165	1.641761
H	3.789190	-2.030329	-1.850708
H	2.811265	-0.655614	-2.398484
H	4.541395	-0.478267	-2.136685
H	0.018673	2.863780	1.362958
H	1.194673	3.363223	0.165585
H	-0.576940	3.316950	-1.596864
H	-0.870542	4.472202	-0.313505
H	2.765903	-3.678402	1.235457
H	0.926298	-2.863481	-2.457662
H	-2.161217	1.519769	-2.011906
H	-2.522290	3.898514	1.527025
H	3.116568	-5.798780	-0.462027
H	-4.320676	0.462110	-1.526840
H	-4.684909	2.851287	2.016569

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	1.735023
O2	C7	1.407718
O2	C9	1.407528
O3	C15	1.215903
N4	C7	1.493917
N4	C8	1.487974
N4	C15	1.331815
N5	C15	1.430764
N5	C18	1.373239
N5	C19	1.356230
N6	C22	1.370192
N6	C19	1.303408
C7	C10	1.535616
C7	C11	1.517892
C8	C9	1.529651
C8	C12	1.524613
C8	C13	1.521588
C9	H27	1.097492
C9	H26	1.089659
C10	C14	1.523885
C10	H29	1.094759
C10	H28	1.089393
C11	H31	1.090025
C11	H30	1.089831
C11	H32	1.086644
C12	H33	1.090759
C12	H35	1.090154
C12	H34	1.087905
C13	H38	1.091568
C13	H37	1.090519
C13	H36	1.088161
C14	C16	1.532938
C14	H39	1.093670
C14	H40	1.091549
C16	C17	1.502507
C16	H41	1.092996
C16	H42	1.092219
C17	C21	1.393757
C17	C20	1.392221
C18	C22	1.360566
C18	H43	1.076650
C19	H44	1.078992
C20	C23	1.388077
C20	H45	1.083193
C21	C24	1.386316
C21	H46	1.083569
C22	H47	1.078077
C23	C25	1.384694
C23	H48	1.081477
C24	C25	1.386319
C24	H49	1.081509

Solvation input


CPCM Dielectric	-0.04010086Eh
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	-1513.51142917	Eh
Nuclear Repulsion	2392.67452541	Eh
Electronic Energy	-3906.18595458	Eh
One Electron Energy	-6822.59666640	Eh
Two Electron Energy	2916.41071183	Eh
Potential Energy	-3021.66994936	Eh
Kinetic Energy	1508.15852019	Eh
Virial Ratio	2.00354930
Dispersion correction	-0.028557376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.04131	-33.20975	2.83155
y	7.75375	-5.41116	2.34258
z	-1.10554	1.22111	0.11557
μ [Debye]			9.34564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51142917	Eh
Final Single Point Energy	-1513.53998654
CPCM Dielectric	-0.04010086	Eh
Nuclear Repulsion	2392.67452541	Eh
Dispersion correction	-0.028557376	Eh

Report data

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