oxpoconazole_CONF83_water

Title:	oxpoconazole_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211810
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_CONF83_water
Cl	-4.268770	2.381733	-2.960771
O	2.291265	1.322390	0.702289
O	2.615836	-2.617760	-1.276910
N	1.995314	-0.712189	-0.210328
N	1.502274	-2.820089	0.691230
N	-0.041545	-3.924566	1.807047
C	1.731281	0.075379	1.039599
C	2.415025	0.191727	-1.309709
C	2.059884	1.532576	-0.670783
C	0.224729	0.214049	1.298921
C	2.488881	-0.432532	2.253140
C	3.918702	0.125114	-1.566351
C	1.617481	-0.021219	-2.585911
C	-0.150254	1.365208	2.223208
C	2.095263	-2.035278	-0.346387
C	-1.669139	1.477412	2.396243
C	-2.370503	1.712564	1.087899
C	2.170270	-3.719341	1.486012
C	0.174435	-3.002421	0.913151
C	-3.097252	0.703827	0.462673
C	-2.251402	2.937239	0.433664
C	1.199896	-4.370296	2.180222
C	-3.686416	0.898580	-0.779165
C	-2.832719	3.153361	-0.805869
C	-3.544510	2.125280	-1.404611
H	2.699831	2.342386	-1.019074
H	1.017297	1.814608	-0.869995
H	-0.144432	-0.712643	1.740958
H	-0.299242	0.326901	0.346375
H	2.518133	0.353150	3.008503
H	3.517880	-0.690377	2.001466
H	2.011752	-1.294671	2.712639
H	4.487728	0.332957	-0.659276
H	4.188664	0.877671	-2.308506
H	4.229056	-0.842776	-1.951668
H	1.804051	0.813699	-3.263683
H	1.896784	-0.933686	-3.108258
H	0.545376	-0.049723	-2.386196
H	0.299854	1.225982	3.209031
H	0.232946	2.311084	1.835288
H	-1.881250	2.299158	3.083963
H	-2.054394	0.568592	2.864377
H	3.244938	-3.785916	1.503520
H	-0.580914	-2.468514	0.358827
H	-3.205929	-0.259596	0.945987
H	-1.695733	3.744216	0.896310
H	1.329784	-5.134754	2.928990
H	-4.243097	0.098867	-1.248513
H	-2.730078	4.112162	-1.295616

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	1.735498
O2	C9	1.408205
O2	C7	1.407976
O3	C15	1.214971
N4	C7	1.500765
N4	C8	1.483867
N4	C15	1.333816
N5	C15	1.429760
N5	C18	1.373518
N5	C19	1.358547
N6	C22	1.370807
N6	C19	1.302324
C7	C10	1.534984
C7	C11	1.518095
C8	C9	1.527163
C8	C12	1.526875
C8	C13	1.519906
C9	H27	1.098278
C9	H26	1.089326
C10	C14	1.523183
C10	H29	1.092989
C10	H28	1.091070
C11	H30	1.090287
C11	H31	1.090258
C11	H32	1.087233
C12	H34	1.090878
C12	H33	1.090768
C12	H35	1.087014
C13	H36	1.091454
C13	H38	1.090921
C13	H37	1.087866
C14	C16	1.532822
C14	H39	1.092624
C14	H40	1.091790
C16	C17	1.502988
C16	H42	1.092486
C16	H41	1.092344
C17	C21	1.393570
C17	C20	1.391626
C18	C22	1.359153
C18	H43	1.076870
C19	H44	1.078371
C20	C23	1.388238
C20	H45	1.083322
C21	C24	1.386030
C21	H46	1.083523
C22	H47	1.077924
C23	C25	1.384237
C23	H48	1.081537
C24	C25	1.386394
C24	H49	1.081521

Solvation input


CPCM Dielectric	-0.03560426Eh
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	-1513.50989051	Eh
Nuclear Repulsion	2449.95621330	Eh
Electronic Energy	-3963.46610382	Eh
One Electron Energy	-6936.51474866	Eh
Two Electron Energy	2973.04864484	Eh
Potential Energy	-3021.67611646	Eh
Kinetic Energy	1508.16622595	Eh
Virial Ratio	2.00354315
Dispersion correction	-0.029829105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.01596	-21.09739	0.91857
y	1.50526	0.64357	2.14883
z	12.54951	-11.66033	0.88918
μ [Debye]			6.35546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50989051	Eh
Final Single Point Energy	-1513.53971962
CPCM Dielectric	-0.03560426	Eh
Nuclear Repulsion	2449.9562133	Eh
Dispersion correction	-0.029829105	Eh

Report data

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