tetraconazole_CONF171_water

Title:	tetraconazole_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206004
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF171_water
Cl	-1.603015	-0.585200	-2.104951
Cl	-4.751830	3.202098	-0.044819
F	3.172229	0.312752	-1.448641
F	4.122943	1.556218	0.038211
F	4.311503	-1.924075	-0.344677
F	5.247975	-0.689894	1.195558
O	2.672265	0.000659	0.707717
N	-0.913254	-2.176463	0.867331
N	-2.204840	-1.987449	1.146429
N	-1.943188	-3.772694	-0.189128
C	0.291000	-0.091006	0.305152
C	0.112845	-1.253295	1.289721
C	1.468325	0.785636	0.721933
C	-0.969873	0.729090	0.193417
C	-1.876350	0.581578	-0.853968
C	-1.298035	1.656385	1.180357
C	3.627829	0.308857	-0.169465
C	-3.037978	1.333347	-0.940696
C	-2.449283	2.422189	1.125514
C	-0.777495	-3.230869	0.063579
C	-3.309770	2.254531	0.054635
C	4.781981	-0.686912	-0.072909
C	-2.776003	-2.965790	0.493407
H	0.531837	-0.510622	-0.673897
H	1.039428	-1.818230	1.380817
H	-0.145832	-0.887013	2.282760
H	1.538691	1.652128	0.063257
H	1.363137	1.153975	1.741793
H	-0.643917	1.791307	2.031636
H	-3.719484	1.195412	-1.768314
H	-2.666853	3.133537	1.909507
H	0.180284	-3.570888	-0.298348
H	5.591875	-0.443143	-0.761197
H	-3.844573	-3.110781	0.521110

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	C15	1.732351
Cl2	C21	1.728384
F3	C17	1.357895
F4	C17	1.358005
F5	C22	1.351214
F6	C22	1.351358
O7	C13	1.437311
O7	C17	1.333243
N8	C12	1.443444
N8	N9	1.334847
N8	C20	1.332749
N9	C23	1.307599
N10	C23	1.345559
N10	C20	1.310067
C11	C12	1.533633
C11	C13	1.525877
C11	C14	1.508258
C11	H24	1.092070
C12	H26	1.089588
C12	H25	1.089039
C13	H27	1.090694
C13	H28	1.089428
C14	C16	1.393419
C14	C15	1.393010
C15	C18	1.386383
C16	C19	1.383776
C16	H29	1.082012
C17	C22	1.527398
C18	C21	1.383161
C18	H30	1.080939
C19	C21	1.383954
C19	H31	1.080739
C20	H32	1.078863
C22	H33	1.090455
C23	H34	1.078718

Solvation input


CPCM Dielectric	-0.03277042Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43098594	Eh
Nuclear Repulsion	2339.40916781	Eh
Electronic Energy	-4400.84015375	Eh
One Electron Energy	-7490.81921939	Eh
Two Electron Energy	3089.97906564	Eh
Potential Energy	-4117.31295162	Eh
Kinetic Energy	2055.88196568	Eh
Virial Ratio	2.00269909
Dispersion correction	-0.019016025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71078	9.40195	1.69118
y	-4.06699	5.36579	1.29880
z	9.48542	-8.79795	0.68746
μ [Debye]			5.69475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43098594	Eh
Final Single Point Energy	-2061.45000197
CPCM Dielectric	-0.03277042	Eh
Nuclear Repulsion	2339.40916781	Eh
Dispersion correction	-0.019016025	Eh

Report data

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