oxpoconazole_CONF47_water

Title:	oxpoconazole_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211838
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_CONF47_water
Cl	-4.293413	1.180128	-2.681966
O	1.508553	1.413548	-0.664750
O	2.123835	-1.233135	2.445525
N	1.688954	-0.609308	0.304711
N	1.894182	-2.871001	0.896822
N	1.308447	-4.992137	0.955657
C	1.773908	0.853232	0.598460
C	1.060534	-0.832487	-1.026768
C	0.553438	0.589569	-1.287629
C	0.694120	1.270445	1.608780
C	3.165925	1.286999	1.011612
C	2.078350	-1.210064	-2.098981
C	-0.115367	-1.798575	-1.018346
C	0.468686	2.782193	1.686627
C	1.907140	-1.496135	1.278668
C	-0.999210	3.131462	1.964630
C	-1.888327	2.685715	0.837597
C	2.799913	-3.542127	0.113218
C	1.031482	-3.796442	1.390265
C	-1.850745	3.343033	-0.391140
C	-2.701667	1.562255	0.953973
C	2.417774	-4.846093	0.164809
C	-2.588685	2.893117	-1.474095
C	-3.445419	1.091559	-0.119819
C	-3.377458	1.761854	-1.328958
H	0.516686	0.825443	-2.350932
H	-0.451472	0.741564	-0.872212
H	0.952930	0.888464	2.594102
H	-0.237577	0.768964	1.335397
H	3.908461	0.971904	0.279399
H	3.438390	0.881572	1.981707
H	3.206909	2.373662	1.087466
H	2.460764	-2.219794	-1.968347
H	2.923209	-0.521176	-2.113898
H	1.599708	-1.175031	-3.078201
H	0.186183	-2.844219	-1.024644
H	-0.775499	-1.626230	-0.167106
H	-0.699449	-1.637048	-1.925733
H	1.091067	3.216609	2.471470
H	0.764872	3.270950	0.756659
H	-1.085481	4.211423	2.103743
H	-1.321388	2.666301	2.899205
H	3.640066	-3.055375	-0.350593
H	0.213750	-3.530522	2.040959
H	-1.228616	4.221829	-0.512012
H	-2.754145	1.032382	1.897388
H	2.888542	-5.687116	-0.317358
H	-2.544648	3.416127	-2.419794
H	-4.063778	0.211113	-0.009607

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	1.734361
O2	C7	1.407148
O2	C9	1.406828
O3	C15	1.215599
N4	C7	1.494165
N4	C8	1.489146
N4	C15	1.335163
N5	C15	1.426966
N5	C18	1.372878
N5	C19	1.358005
N6	C22	1.370174
N6	C19	1.302029
C7	C10	1.536475
C7	C11	1.515440
C8	C9	1.532135
C8	C12	1.525829
C8	C13	1.521887
C9	H27	1.097961
C9	H26	1.089771
C10	C14	1.530445
C10	H29	1.092832
C10	H28	1.088003
C11	H32	1.090078
C11	H30	1.089395
C11	H31	1.086137
C12	H35	1.090503
C12	H34	1.090218
C12	H33	1.087594
C13	H38	1.091143
C13	H37	1.090911
C13	H36	1.088275
C14	C16	1.534273
C14	H39	1.091812
C14	H40	1.091536
C16	C17	1.503138
C16	H42	1.092522
C16	H41	1.092296
C17	C20	1.394014
C17	C21	1.391843
C18	C22	1.359786
C18	H43	1.076060
C19	H44	1.078333
C20	C23	1.385558
C20	H45	1.083484
C21	C24	1.388435
C21	H46	1.083306
C22	H47	1.077695
C23	C25	1.386717
C23	H48	1.081585
C24	C25	1.384172
C24	H49	1.081527

Solvation input


CPCM Dielectric	-0.03511198Eh
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	-1513.50931505	Eh
Nuclear Repulsion	2485.56929214	Eh
Electronic Energy	-3999.07860719	Eh
One Electron Energy	-7007.75665523	Eh
Two Electron Energy	3008.67804804	Eh
Potential Energy	-3021.68540915	Eh
Kinetic Energy	1508.17609411	Eh
Virial Ratio	2.00353621
Dispersion correction	-0.031647114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.75235	-17.52163	0.23072
y	5.17959	-3.22395	1.95564
z	5.80915	-6.87473	-1.06558
μ [Debye]			5.69115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50931505	Eh
Final Single Point Energy	-1513.54096216
CPCM Dielectric	-0.03511198	Eh
Nuclear Repulsion	2485.56929214	Eh
Dispersion correction	-0.031647114	Eh

Report data

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