oxpoconazole_CONF29_water

Title:	oxpoconazole_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211885
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_CONF29_water
Cl	-5.209319	-0.895401	-0.444191
O	3.136081	1.547478	0.672979
O	2.065850	-1.905958	-1.891635
N	2.531284	-0.436484	-0.223049
N	0.564047	-1.721932	-0.202326
N	-0.813216	-2.709831	1.202375
C	2.082054	0.615150	0.752566
C	3.899360	-0.136248	-0.709824
C	4.320332	0.844033	0.378331
C	0.810937	1.311587	0.280051
C	1.975759	0.096722	2.183945
C	4.812278	-1.352245	-0.713729
C	3.887802	0.559054	-2.069428
C	0.357494	2.470618	1.159546
C	1.783038	-1.352192	-0.847435
C	-0.879918	3.163530	0.577097
C	-2.006831	2.202470	0.317856
C	-0.685715	-1.653794	-0.773479
C	0.426291	-2.379896	0.978890
C	-2.681357	1.594326	1.374831
C	-2.360368	1.842716	-0.978780
C	-1.517991	-2.245613	0.121839
C	-3.668440	0.647828	1.150783
C	-3.350357	0.901695	-1.225712
C	-3.992704	0.309519	-0.153414
H	4.710266	0.319908	1.259818
H	5.077542	1.549537	0.038442
H	-0.001518	0.587806	0.243815
H	0.968529	1.660118	-0.745878
H	2.782268	-0.592428	2.432980
H	1.030188	-0.405180	2.375470
H	2.034358	0.937092	2.874981
H	4.590958	-2.039327	-1.527176
H	4.755127	-1.898373	0.228032
H	5.843837	-1.018939	-0.839776
H	3.278699	1.463561	-2.054616
H	4.905190	0.848850	-2.335639
H	3.514090	-0.090757	-2.857471
H	0.120979	2.108472	2.163217
H	1.149765	3.212904	1.273126
H	-0.608821	3.665820	-0.354204
H	-1.203492	3.942878	1.270938
H	-0.862045	-1.172824	-1.720592
H	1.269882	-2.625224	1.603945
H	-2.431342	1.854061	2.396807
H	-1.850658	2.297807	-1.819387
H	-2.586704	-2.363776	0.046817
H	-4.176385	0.181725	1.984169
H	-3.606227	0.634000	-2.241956

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	1.736818
O2	C7	1.409448
O2	C9	1.408582
O3	C15	1.215316
N4	C7	1.503185
N4	C8	1.482809
N4	C15	1.337255
N5	C15	1.427870
N5	C18	1.375777
N5	C19	1.359104
N6	C22	1.371045
N6	C19	1.301991
C7	C11	1.526077
C7	C10	1.524478
C8	C13	1.527122
C8	C9	1.523893
C8	C12	1.520554
C9	H26	1.097167
C9	H27	1.089324
C10	C14	1.523967
C10	H29	1.094915
C10	H28	1.088694
C11	H30	1.089680
C11	H32	1.089581
C11	H31	1.087516
C12	H35	1.091373
C12	H34	1.090154
C12	H33	1.087548
C13	H37	1.090838
C13	H36	1.090577
C13	H38	1.087624
C14	C16	1.533154
C14	H39	1.092906
C14	H40	1.091596
C16	C17	1.503587
C16	H42	1.092474
C16	H41	1.092296
C17	C20	1.393564
C17	C21	1.391286
C18	C22	1.358134
C18	H43	1.076776
C19	H44	1.078205
C20	C23	1.385781
C20	H45	1.083700
C21	C24	1.388011
C21	H46	1.083297
C22	H47	1.077840
C23	C25	1.385832
C23	H48	1.081569
C24	C25	1.383150
C24	H49	1.081611

Solvation input


CPCM Dielectric	-0.03631944Eh
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	-1513.51019518	Eh
Nuclear Repulsion	2509.86364544	Eh
Electronic Energy	-4023.37384061	Eh
One Electron Energy	-7056.95055134	Eh
Two Electron Energy	3033.57671073	Eh
Potential Energy	-3021.67745332	Eh
Kinetic Energy	1508.16725814	Eh
Virial Ratio	2.00354267
Dispersion correction	-0.032436145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.12777	-31.81525	2.31253
y	13.60512	-11.20563	2.39948
z	3.98938	-3.35157	0.63781
μ [Debye]			8.62419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51019518	Eh
Final Single Point Energy	-1513.54263132
CPCM Dielectric	-0.03631944	Eh
Nuclear Repulsion	2509.86364544	Eh
Dispersion correction	-0.032436145	Eh

Report data

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