oxpoconazole_CONF390_water

Title:	oxpoconazole_CONF390_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211847
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_CONF390_water
Cl	-6.306614	1.794928	-1.816062
O	2.926220	1.656169	-0.097495
O	1.888110	-1.472620	2.393198
N	2.437748	-0.479127	0.427816
N	1.785855	-2.728313	0.503439
N	0.658578	-4.267335	-0.594762
C	2.583279	0.878510	1.025642
C	2.969352	-0.503564	-0.962177
C	3.699022	0.842316	-0.947591
C	1.279093	1.425346	1.598871
C	3.705439	0.932736	2.058356
C	3.964357	-1.623136	-1.232265
C	1.873828	-0.482777	-2.022747
C	0.071894	1.333996	0.677109
C	2.049795	-1.502685	1.188908
C	-1.155985	1.961116	1.320477
C	-2.424022	1.891470	0.509016
C	2.455895	-3.910555	0.700788
C	0.704304	-3.007056	-0.269311
C	-3.635031	2.240231	1.108776
C	-2.450574	1.506946	-0.827946
C	1.755606	-4.838294	-0.004069
C	-4.828733	2.214954	0.407852
C	-3.637725	1.474200	-1.549535
C	-4.818951	1.830597	-0.924918
H	4.725649	0.730135	-0.577660
H	3.744141	1.298993	-1.935459
H	1.467348	2.472883	1.852810
H	1.065762	0.924562	2.543666
H	4.646034	0.552368	1.658499
H	3.465845	0.360982	2.950337
H	3.861557	1.969239	2.358744
H	3.487055	-2.578038	-1.443841
H	4.662234	-1.755896	-0.404876
H	4.548895	-1.360636	-2.115667
H	1.332577	-1.424404	-2.080520
H	1.154779	0.318485	-1.854877
H	2.328619	-0.320414	-3.000576
H	0.292263	1.835080	-0.267807
H	-0.143762	0.288167	0.439320
H	-0.946456	3.011747	1.546318
H	-1.338603	1.486254	2.288944
H	3.359635	-3.971811	1.283336
H	-0.035746	-2.263045	-0.518932
H	-3.649137	2.539064	2.150166
H	-1.540229	1.223798	-1.339646
H	1.984031	-5.885529	-0.119011
H	-5.753269	2.490225	0.896873
H	-3.630840	1.172280	-2.588062

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	1.734518
O2	C7	1.408474
O2	C9	1.407921
O3	C15	1.215467
N4	C7	1.490555
N4	C8	1.488382
N4	C15	1.333206
N5	C15	1.428879
N5	C18	1.373170
N5	C19	1.358158
N6	C22	1.370541
N6	C19	1.302426
C7	C11	1.526002
C7	C10	1.525950
C8	C9	1.531021
C8	C13	1.524931
C8	C12	1.521980
C9	H26	1.096994
C9	H27	1.089253
C10	C14	1.521617
C10	H28	1.094193
C10	H29	1.090382
C11	H30	1.090543
C11	H32	1.090387
C11	H31	1.086250
C12	H35	1.091325
C12	H34	1.090518
C12	H33	1.088310
C13	H38	1.090571
C13	H37	1.089602
C13	H36	1.087636
C14	C16	1.521476
C14	H40	1.093988
C14	H39	1.092023
C16	C17	1.507062
C16	H41	1.094866
C16	H42	1.093971
C17	C20	1.395668
C17	C21	1.391413
C18	C22	1.359385
C18	H43	1.076968
C19	H44	1.078674
C20	C23	1.384506
C20	H45	1.083510
C21	C24	1.389637
C21	H46	1.082006
C22	H47	1.078003
C23	C25	1.387120
C23	H48	1.081519
C24	C25	1.382917
C24	H49	1.081546

Solvation input


CPCM Dielectric	-0.03769288Eh
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	-1513.51124473	Eh
Nuclear Repulsion	2385.09849339	Eh
Electronic Energy	-3898.60973812	Eh
One Electron Energy	-6807.01020031	Eh
Two Electron Energy	2908.40046219	Eh
Potential Energy	-3021.67419574	Eh
Kinetic Energy	1508.16295101	Eh
Virial Ratio	2.00354623
Dispersion correction	-0.028701105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.78736	-32.96885	2.81851
y	0.64943	0.75883	1.40826
z	4.02583	-4.44250	-0.41667
μ [Debye]			8.07829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51124473	Eh
Final Single Point Energy	-1513.53994583
CPCM Dielectric	-0.03769288	Eh
Nuclear Repulsion	2385.09849339	Eh
Dispersion correction	-0.028701105	Eh

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