oxpoconazole_CONF131_water

Title:	oxpoconazole_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435710
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_CONF131_water
Cl	-5.728700	0.228485	1.108498
O	3.116356	1.619085	0.687682
O	0.108440	-1.187033	1.064469
N	2.053943	-0.325084	0.275903
N	1.162518	-2.310333	-0.603414
N	1.220785	-4.400466	-1.290546
C	1.969210	0.913807	1.099979
C	3.379489	-0.426772	-0.389049
C	4.110543	0.666945	0.393808
C	0.746296	1.768334	0.780726
C	2.048888	0.607505	2.592770
C	4.086972	-1.758980	-0.184880
C	3.330827	-0.055073	-1.867216
C	0.502271	2.042249	-0.695415
C	1.069723	-1.222900	0.322426
C	-0.735704	2.912857	-0.927093
C	-1.999543	2.268597	-0.430710
C	0.870776	-2.283223	-1.945749
C	1.343009	-3.610864	-0.261203
C	-2.537287	1.164782	-1.090157
C	-2.642581	2.723963	0.715888
C	0.916867	-3.582321	-2.346136
C	-3.680214	0.532805	-0.626890
C	-3.788356	2.105622	1.197732
C	-4.296903	1.011308	0.519193
H	4.567341	0.262398	1.305365
H	4.895207	1.139485	-0.195721
H	0.881594	2.716184	1.311111
H	-0.131658	1.301559	1.226238
H	2.107541	1.544931	3.146709
H	2.927723	0.011907	2.841637
H	1.171139	0.070456	2.942396
H	3.983647	-2.122023	0.838105
H	5.151826	-1.616014	-0.376371
H	3.747597	-2.533078	-0.870471
H	2.806031	-0.797798	-2.463806
H	2.858014	0.913069	-2.030352
H	4.349231	0.001978	-2.253388
H	1.364660	2.546395	-1.135606
H	0.377949	1.105578	-1.246716
H	-0.822609	3.114481	-1.997245
H	-0.598380	3.879949	-0.437605
H	0.628326	-1.377148	-2.474667
H	1.578086	-3.911992	0.747620
H	-2.060914	0.787695	-1.987531
H	-2.246460	3.579015	1.249997
H	0.741765	-3.968373	-3.337329
H	-4.083826	-0.320343	-1.155121
H	-4.272645	2.475823	2.091149

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	1.734974
O2	C7	1.408315
O2	C9	1.407601
O3	C15	1.214899
N4	C15	1.333014
N4	C8	1.486464
N4	C7	1.490346
N5	C15	1.431189
N5	C19	1.356859
N5	C18	1.373940
N6	C19	1.303057
N6	C22	1.369671
C7	C11	1.525973
C7	C10	1.525666
C8	C13	1.524961
C8	C12	1.522168
C8	C9	1.530857
C9	H27	1.089282
C9	H26	1.096932
C10	H29	1.089570
C10	H28	1.094547
C10	C14	1.521042
C11	H30	1.090438
C11	H32	1.086786
C11	H31	1.090423
C12	H34	1.091340
C12	H33	1.090401
C12	H35	1.088319
C13	H38	1.090656
C13	H36	1.087645
C13	H37	1.089708
C14	C16	1.531083
C14	H40	1.093957
C14	H39	1.091625
C16	H42	1.092576
C16	H41	1.092442
C16	C17	1.502916
C17	C21	1.391238
C17	C20	1.393717
C18	C22	1.360180
C18	H43	1.076805
C19	H44	1.078732
C20	C23	1.385747
C20	H45	1.083700
C21	H46	1.083189
C21	C24	1.388279
C22	H47	1.078035
C23	H48	1.081569
C23	C25	1.386642
C24	H49	1.081563
C24	C25	1.384398

Solvation input


CPCM Dielectric	-0.03912552Eh
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	-1513.51137821	Eh
Nuclear Repulsion	2455.83114248	Eh
Electronic Energy	-3969.34252069	Eh
One Electron Energy	-6949.08971059	Eh
Two Electron Energy	2979.74718990	Eh
Potential Energy	-3021.68019611	Eh
Kinetic Energy	1508.16881790	Eh
Virial Ratio	2.00354242
Dispersion correction	-0.030284982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.99736	-33.05596	2.94140
y	8.22906	-6.08488	2.14419
z	-5.62343	4.97654	-0.64689
μ [Debye]			9.39704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51137821	Eh
Final Single Point Energy	-1513.54166319
CPCM Dielectric	-0.03912552	Eh
Nuclear Repulsion	2455.83114248	Eh
Dispersion correction	-0.030284982	Eh

Report data

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