tetraconazole_CONF257_water

Title:	tetraconazole_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433142
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF257_water
Cl	-1.562254	0.823120	-3.058981
Cl	-3.022238	3.422440	1.374833
F	2.565767	-0.236547	1.584668
F	3.871521	-1.358060	0.284655
F	4.810598	1.101778	0.946548
F	3.032058	2.043321	0.098152
O	2.050842	-0.396978	-0.583611
N	-1.631186	-2.785251	-0.118948
N	-0.943594	-3.470607	0.799430
N	-2.973313	-2.926754	1.584987
C	-0.094051	-1.168373	-1.225883
C	-1.037302	-2.370322	-1.366287
C	1.203018	-1.553767	-0.534368
C	-0.801273	-0.002631	-0.581360
C	-1.501420	0.941411	-1.330007
C	-0.839364	0.145826	0.803532
C	3.034475	-0.289582	0.311676
C	-2.184480	1.997909	-0.746606
C	-1.517174	1.183375	1.418934
C	-2.826173	-2.456629	0.370989
C	-2.180248	2.108938	0.631968
C	3.845761	0.968926	0.009003
C	-1.790798	-3.531685	1.794636
H	0.172964	-0.904569	-2.251620
H	-1.849800	-2.118043	-2.045866
H	-0.509042	-3.218300	-1.800545
H	1.048709	-1.890064	0.490705
H	1.671587	-2.371910	-1.084764
H	-0.331773	-0.566080	1.440907
H	-2.709092	2.717196	-1.359792
H	-1.521937	1.263724	2.496627
H	-3.555939	-1.895794	-0.191440
H	4.300482	0.933358	-0.981068
H	-1.544990	-4.043567	2.711722

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	1.734083
Cl2	C21	1.728029
F3	C17	1.357575
F4	C17	1.357579
F5	C22	1.351869
F6	C22	1.350698
O7	C17	1.334394
O7	C13	1.435058
N8	N9	1.336381
N8	C12	1.442470
N8	C20	1.332676
N9	C23	1.308404
N10	C23	1.344707
N10	C20	1.310137
C11	C13	1.519575
C11	H24	1.092257
C11	C14	1.508154
C11	C12	1.534313
C12	H25	1.088864
C12	H26	1.089360
C13	H27	1.089808
C13	H28	1.091719
C14	C16	1.393347
C14	C15	1.393518
C15	C18	1.386764
C16	H29	1.081992
C16	C19	1.383710
C17	C22	1.527625
C18	C21	1.383044
C18	H30	1.081013
C19	C21	1.384070
C19	H31	1.080695
C20	H32	1.078620
C22	H33	1.090081
C23	H34	1.078653

Solvation input


CPCM Dielectric	-0.03115477Eh
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	-2061.43343181	Eh
Nuclear Repulsion	2375.36176290	Eh
Electronic Energy	-4436.79519471	Eh
One Electron Energy	-7562.68236645	Eh
Two Electron Energy	3125.88717174	Eh
Potential Energy	-4117.31942267	Eh
Kinetic Energy	2055.88599086	Eh
Virial Ratio	2.00269832
Dispersion correction	-0.019631572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.38077	11.42235	0.04159
y	-18.37227	17.62293	-0.74934
z	-2.95928	0.77128	-2.18800
μ [Debye]			5.87951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43343181	Eh
Final Single Point Energy	-2061.45306338
CPCM Dielectric	-0.03115477	Eh
Nuclear Repulsion	2375.3617629	Eh
Dispersion correction	-0.019631572	Eh

Report data

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