oxpoconazole_CONF360_water

Title:	oxpoconazole_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211864
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_CONF360_water
Cl	-5.450227	4.349678	1.355464
O	1.704986	1.175325	0.953328
O	0.522042	-2.759140	0.474646
N	1.907849	-0.975019	0.260688
N	2.492807	-3.077858	-0.605315
N	3.255186	-4.397043	-2.192839
C	1.043366	-0.067336	1.063913
C	3.085346	-0.247109	-0.275208
C	2.536594	1.174005	-0.183085
C	-0.392477	0.044473	0.536260
C	1.043123	-0.455917	2.534600
C	4.304964	-0.397265	0.629792
C	3.436027	-0.554152	-1.724080
C	-0.554008	0.328076	-0.951201
C	1.558109	-2.251123	0.093579
C	-2.015949	0.240889	-1.401025
C	-2.897952	1.253505	-0.727036
C	3.642223	-3.645544	-0.113523
C	2.301470	-3.577525	-1.851992
C	-3.738387	0.898510	0.323955
C	-2.866506	2.590291	-1.119702
C	4.094680	-4.451272	-1.112202
C	-4.525487	1.841062	0.971050
C	-3.645234	3.547383	-0.487910
C	-4.470127	3.161457	0.557568
H	3.331112	1.906615	-0.040345
H	1.988614	1.442990	-1.092555
H	-0.857892	0.846289	1.116000
H	-0.937524	-0.863282	0.793628
H	0.548084	-1.410282	2.697759
H	0.505875	0.296188	3.112991
H	2.059306	-0.523206	2.922930
H	4.088845	-0.104646	1.657372
H	5.108772	0.241894	0.263363
H	4.683119	-1.417192	0.640072
H	4.039809	-1.451925	-1.839364
H	2.547558	-0.636591	-2.350451
H	4.031925	0.273925	-2.111122
H	-0.169124	1.320200	-1.198782
H	0.020505	-0.386192	-1.547304
H	-2.393285	-0.765614	-1.205375
H	-2.055657	0.384619	-2.483017
H	4.000722	-3.462945	0.884854
H	1.456626	-3.296596	-2.461668
H	-3.786569	-0.133730	0.648647
H	-2.225532	2.895805	-1.938211
H	4.975712	-5.072441	-1.103911
H	-5.172468	1.544008	1.785256
H	-3.609580	4.579151	-0.810312

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	1.734677
O2	C7	1.412153
O2	C9	1.408193
O3	C15	1.215207
N4	C7	1.488754
N4	C8	1.484431
N4	C15	1.333673
N5	C15	1.430246
N5	C18	1.373056
N5	C19	1.356643
N6	C22	1.369477
N6	C19	1.302828
C7	C10	1.533807
C7	C11	1.521156
C8	C9	1.526165
C8	C12	1.526119
C8	C13	1.522000
C9	H27	1.095340
C9	H26	1.090115
C10	C14	1.522847
C10	H28	1.093443
C10	H29	1.089648
C11	H31	1.090336
C11	H32	1.089934
C11	H30	1.087427
C12	H34	1.090368
C12	H33	1.090071
C12	H35	1.087823
C13	H38	1.091150
C13	H37	1.090190
C13	H36	1.088044
C14	C16	1.532062
C14	H40	1.093427
C14	H39	1.092585
C16	C17	1.502525
C16	H41	1.092570
C16	H42	1.092219
C17	C21	1.393618
C17	C20	1.391738
C18	C22	1.360616
C18	H43	1.076392
C19	H44	1.079068
C20	C23	1.388043
C20	H45	1.083174
C21	C24	1.386219
C21	H46	1.083579
C22	H47	1.078025
C23	C25	1.384729
C23	H48	1.081553
C24	C25	1.386511
C24	H49	1.081554

Solvation input


CPCM Dielectric	-0.03825533Eh
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	-1513.51057761	Eh
Nuclear Repulsion	2387.41484938	Eh
Electronic Energy	-3900.92542699	Eh
One Electron Energy	-6811.61157493	Eh
Two Electron Energy	2910.68614794	Eh
Potential Energy	-3021.67865896	Eh
Kinetic Energy	1508.16808135	Eh
Virial Ratio	2.00354237
Dispersion correction	-0.029270784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.47418	-26.74062	1.73355
y	-9.45902	10.86783	1.40881
z	-4.82324	4.75817	-0.06508
μ [Debye]			5.68033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51057761	Eh
Final Single Point Energy	-1513.5398484
CPCM Dielectric	-0.03825533	Eh
Nuclear Repulsion	2387.41484938	Eh
Dispersion correction	-0.029270784	Eh

Report data

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