oxpoconazole_CONF379_water

Title:	oxpoconazole_CONF379_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435673
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_CONF379_water
Cl	-5.913650	1.655217	-2.123091
O	3.152419	1.528494	-0.127595
O	1.351468	-1.214380	2.382823
N	2.317833	-0.497580	0.459559
N	1.508776	-2.691943	0.667725
N	1.847912	-4.779295	0.060792
C	2.630406	0.855921	0.998718
C	2.670783	-0.589465	-0.981636
C	2.704689	0.902058	-1.306591
C	1.399946	1.595415	1.543129
C	3.730919	0.801568	2.045442
C	4.052193	-1.201529	-1.186789
C	1.631188	-1.260428	-1.867280
C	0.148145	1.568149	0.676055
C	1.727959	-1.400916	1.242218
C	-1.057026	2.175279	1.397218
C	-2.297165	2.073705	0.556762
C	0.271831	-3.216528	0.385382
C	2.417291	-3.679066	0.467674
C	-2.707832	3.124044	-0.258634
C	-3.033865	0.891339	0.526042
C	0.509507	-4.497289	-0.004525
C	-3.817940	3.006506	-1.083397
C	-4.145104	0.752352	-0.291174
C	-4.526529	1.816435	-1.093260
H	3.404539	1.125518	-2.112686
H	1.713966	1.259702	-1.610007
H	1.714306	2.632570	1.692553
H	1.162347	1.210871	2.534039
H	4.615289	0.295785	1.657367
H	3.405295	0.286112	2.946069
H	4.016237	1.814762	2.331748
H	4.818269	-0.676465	-0.615951
H	4.322718	-1.140973	-2.241482
H	4.082330	-2.252441	-0.907842
H	0.616859	-0.953182	-1.610599
H	1.813239	-0.944678	-2.895970
H	1.685882	-2.346575	-1.860108
H	0.310086	2.116323	-0.254767
H	-0.106070	0.542760	0.390923
H	-0.852110	3.220374	1.641174
H	-1.209856	1.653409	2.345689
H	-0.634819	-2.640369	0.463352
H	3.466208	-3.549030	0.679097
H	-2.156013	4.056145	-0.254701
H	-2.740455	0.057772	1.153296
H	-0.213721	-5.228881	-0.326721
H	-4.121910	3.835546	-1.707774
H	-4.703231	-0.173973	-0.298201

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	1.735122
O2	C7	1.411890
O2	C9	1.408160
O3	C15	1.215533
N4	C8	1.486627
N4	C7	1.490087
N4	C15	1.332862
N5	C15	1.429977
N5	C19	1.356404
N5	C18	1.372931
N6	C19	1.303936
N6	C22	1.369351
C7	C10	1.535339
C7	C11	1.519774
C8	C9	1.526888
C8	C12	1.524796
C8	C13	1.521616
C9	H26	1.090648
C9	H27	1.096131
C10	H28	1.094002
C10	C14	1.523012
C10	H29	1.089142
C11	H32	1.090844
C11	H30	1.090197
C11	H31	1.087591
C12	H33	1.090147
C12	H34	1.090517
C12	H35	1.087720
C13	H37	1.091350
C13	H38	1.087547
C13	H36	1.090481
C14	H39	1.092314
C14	C16	1.530072
C14	H40	1.094234
C16	H42	1.093299
C16	H41	1.092579
C16	C17	1.501542
C17	C20	1.391664
C17	C21	1.393435
C18	C22	1.359730
C18	H43	1.077057
C19	H44	1.077885
C20	C23	1.387944
C20	H45	1.083204
C21	H46	1.083684
C21	C24	1.386366
C22	H47	1.078005
C23	H48	1.081458
C23	C25	1.385087
C24	H49	1.081496
C24	C25	1.386037

Solvation input


CPCM Dielectric	-0.03702139Eh
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	-1513.51072461	Eh
Nuclear Repulsion	2405.07117453	Eh
Electronic Energy	-3918.58189914	Eh
One Electron Energy	-6846.74528869	Eh
Two Electron Energy	2928.16338955	Eh
Potential Energy	-3021.67340516	Eh
Kinetic Energy	1508.16268056	Eh
Virial Ratio	2.00354607
Dispersion correction	-0.029077220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.27405	-30.09908	1.17497
y	1.62331	0.14834	1.77165
z	3.96912	-4.94004	-0.97092
μ [Debye]			5.94040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51072461	Eh
Final Single Point Energy	-1513.53980183
CPCM Dielectric	-0.03702139	Eh
Nuclear Repulsion	2405.07117453	Eh
Dispersion correction	-0.029077220	Eh

Report data

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