tetraconazole_CONF157_water

Title:	tetraconazole_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206010
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_CONF157_water
Cl	-1.422140	-0.281201	-2.447604
Cl	-4.946872	2.739167	0.186170
F	3.068809	-0.440570	-1.558437
F	4.220375	1.288403	-0.978173
F	4.258842	-1.938320	0.394069
F	5.422242	-0.200504	1.027650
O	2.832002	0.381136	0.511391
N	-0.728641	-1.871772	0.951733
N	-1.802077	-1.712483	1.730123
N	-2.236513	-3.178029	0.086650
C	0.455505	0.067729	0.024982
C	0.446500	-1.040464	1.088282
C	1.592482	1.060130	0.258742
C	-0.874163	0.780183	0.004906
C	-1.793229	0.651894	-1.033390
C	-1.269160	1.543204	1.101910
C	3.676124	0.144213	-0.494642
C	-3.045580	1.247659	-0.990879
C	-2.505204	2.157578	1.173108
C	-1.008857	-2.733123	-0.026334
C	-3.387626	1.997845	0.118556
C	4.802633	-0.773921	-0.026732
C	-2.670248	-2.518122	1.176017
H	0.614522	-0.405322	-0.944080
H	1.328625	-1.671323	0.996864
H	0.438423	-0.629922	2.096371
H	1.673078	1.750456	-0.582571
H	1.421354	1.655242	1.154211
H	-0.600134	1.654158	1.945154
H	-3.739292	1.122722	-1.809996
H	-2.774058	2.740641	2.042102
H	-0.292309	-3.020621	-0.779365
H	5.527060	-0.973000	-0.815599
H	-3.662930	-2.638686	1.579968

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	1.734467
Cl2	C21	1.727825
F3	C17	1.357373
F4	C17	1.356164
F5	C22	1.352260
F6	C22	1.350720
O7	C13	1.435714
O7	C17	1.334458
N8	C12	1.445917
N8	N9	1.335488
N8	C20	1.333065
N9	C23	1.307596
N10	C23	1.345483
N10	C20	1.310666
C11	C12	1.535832
C11	C13	1.527161
C11	C14	1.508645
C11	H24	1.090021
C12	H26	1.088510
C12	H25	1.088340
C13	H27	1.091262
C13	H28	1.088718
C14	C16	1.393428
C14	C15	1.392551
C15	C18	1.387489
C16	C19	1.382147
C16	H29	1.082112
C17	C22	1.526739
C18	C21	1.382252
C18	H30	1.080647
C19	C21	1.384292
C19	H31	1.080461
C20	H32	1.078495
C22	H33	1.089375
C23	H34	1.078485

Solvation input


CPCM Dielectric	-0.03132632Eh
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	-2061.42883605	Eh
Nuclear Repulsion	2358.10019516	Eh
Electronic Energy	-4419.52903121	Eh
One Electron Energy	-7528.04860904	Eh
Two Electron Energy	3108.51957783	Eh
Potential Energy	-4117.32635486	Eh
Kinetic Energy	2055.89751881	Eh
Virial Ratio	2.00269046
Dispersion correction	-0.019977937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.30651	8.95477	1.64826
y	-2.57370	3.60646	1.03276
z	8.89527	-8.86519	0.03008
μ [Debye]			4.94461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.42883605	Eh
Final Single Point Energy	-2061.44881398
CPCM Dielectric	-0.03132632	Eh
Nuclear Repulsion	2358.10019516	Eh
Dispersion correction	-0.019977937	Eh

Report data

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