oxpoconazole_CONF15_water

Title:	oxpoconazole_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435704
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_CONF15_water
Cl	-4.253907	-1.447177	-0.342146
O	3.362408	1.639626	0.285906
O	0.372808	-0.664612	1.958270
N	1.826474	-0.003432	0.337178
N	0.278308	-1.726171	-0.036095
N	-0.553795	-3.673347	-0.638520
C	2.326519	1.167878	1.113563
C	2.807888	-0.388122	-0.717086
C	3.976030	0.506211	-0.282991
C	1.268824	2.255358	1.250877
C	2.888674	0.779171	2.481079
C	3.225300	-1.851047	-0.657839
C	2.382188	-0.005298	-2.130476
C	0.777838	2.876060	-0.055314
C	0.835552	-0.754397	0.839051
C	-0.672388	3.374017	0.036714
C	-1.648573	2.233233	-0.031488
C	-0.348530	-1.521661	-1.240816
C	0.103860	-3.035668	0.285740
C	-2.074113	1.755090	-1.270626
C	-2.096045	1.574641	1.110365
C	-0.854812	-2.732551	-1.590435
C	-2.892794	0.642165	-1.375257
C	-2.903236	0.448535	1.026311
C	-3.286591	-0.014592	-0.219921
H	4.623627	-0.009361	0.437455
H	4.591771	0.819779	-1.125756
H	1.680041	3.038581	1.893815
H	0.439090	1.829895	1.815190
H	3.536465	-0.096582	2.431203
H	2.101508	0.568690	3.199214
H	3.476147	1.613350	2.866740
H	2.495074	-2.520605	-1.109269
H	3.416116	-2.176451	0.366150
H	4.153043	-1.972282	-1.218992
H	2.097089	1.044219	-2.203329
H	3.222779	-0.165711	-2.807212
H	1.560371	-0.613841	-2.498581
H	1.424270	3.709761	-0.333641
H	0.835055	2.159000	-0.877550
H	-0.862679	4.062601	-0.788847
H	-0.812384	3.944515	0.958401
H	-0.425918	-0.551327	-1.697194
H	0.508184	-3.463627	1.189439
H	-1.751790	2.253688	-2.177128
H	-1.809890	1.935683	2.090460
H	-1.430079	-2.974085	-2.469206
H	-3.201823	0.281251	-2.346897
H	-3.223776	-0.057976	1.926412

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	1.732899
O2	C9	1.408831
O2	C7	1.407348
O3	C15	1.214432
N4	C15	1.340803
N4	C8	1.490850
N4	C7	1.491572
N5	C19	1.359703
N5	C18	1.373355
N5	C15	1.421529
N6	C22	1.371806
N6	C19	1.301307
C7	C11	1.528794
C7	C10	1.523216
C8	C9	1.533892
C8	C12	1.522463
C8	C13	1.524941
C9	H27	1.089823
C9	H26	1.097378
C10	C14	1.527244
C10	H28	1.093575
C10	H29	1.089920
C11	H31	1.086117
C11	H32	1.090740
C11	H30	1.090442
C12	H34	1.091262
C12	H35	1.091008
C12	H33	1.088727
C13	H38	1.086834
C13	H37	1.091007
C13	H36	1.089989
C14	H39	1.091053
C14	H40	1.092484
C14	C16	1.536094
C16	H42	1.092966
C16	H41	1.091746
C16	C17	1.502989
C17	C20	1.394693
C17	C21	1.392050
C18	H43	1.075090
C18	C22	1.358238
C19	H44	1.078563
C20	H45	1.083623
C20	C23	1.385564
C21	H46	1.082969
C21	C24	1.388070
C22	H47	1.077733
C23	H48	1.081592
C23	C25	1.386076
C24	C25	1.383670
C24	H49	1.081425

Solvation input


CPCM Dielectric	-0.03570617Eh
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	-1513.50781399	Eh
Nuclear Repulsion	2593.53191372	Eh
Electronic Energy	-4107.03972772	Eh
One Electron Energy	-7224.82705129	Eh
Two Electron Energy	3117.78732357	Eh
Potential Energy	-3021.68268206	Eh
Kinetic Energy	1508.17486807	Eh
Virial Ratio	2.00353603
Dispersion correction	-0.035045461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.57183	-27.95041	2.62142
y	14.43912	-12.37414	2.06498
z	-1.79957	0.85665	-0.94291
μ [Debye]			8.81424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50781399	Eh
Final Single Point Energy	-1513.54285946
CPCM Dielectric	-0.03570617	Eh
Nuclear Repulsion	2593.53191372	Eh
Dispersion correction	-0.035045461	Eh

Report data

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