tetraconazole_CONF314_water

Title:	tetraconazole_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205941
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_CONF314_water
Cl	-2.745714	0.422551	-2.590225
Cl	-2.452847	5.066309	0.020667
F	2.810522	-2.109438	0.490385
F	3.480833	-0.776031	-1.068146
F	2.887519	0.011768	2.297951
F	3.694985	1.275087	0.709660
O	1.569908	-0.320754	-0.007006
N	-0.688673	-2.828777	0.752431
N	-1.222241	-3.633176	-0.170232
N	0.266920	-4.752236	1.082135
C	-0.748110	-0.703324	-0.494667
C	-1.028793	-1.427073	0.825611
C	0.680809	-0.872216	-0.986392
C	-1.167772	0.743625	-0.388719
C	-2.067806	1.330540	-1.277392
C	-0.673987	1.560137	0.629599
C	2.804798	-0.804523	0.106476
C	-2.470889	2.653052	-1.163857
C	-1.051340	2.884383	0.766083
C	0.198902	-3.504766	1.480227
C	-1.954589	3.419300	-0.135745
C	3.588440	-0.000385	1.142179
C	-0.621418	-4.769763	0.072340
H	-1.356290	-1.189466	-1.258688
H	-0.464709	-1.008451	1.657025
H	-2.085587	-1.329112	1.072675
H	0.887975	-1.929639	-1.163556
H	0.813040	-0.345602	-1.932819
H	0.029174	1.163132	1.347867
H	-3.176689	3.072529	-1.866391
H	-0.644842	3.483702	1.568189
H	0.748947	-3.061387	2.295150
H	4.582316	-0.412357	1.319490
H	-0.834474	-5.652865	-0.509319

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	1.734224
Cl2	C21	1.727821
F3	C17	1.360229
F4	C17	1.355571
F5	C22	1.351757
F6	C22	1.351019
O7	C13	1.433110
O7	C17	1.331114
N8	C12	1.444234
N8	N9	1.335313
N8	C20	1.332080
N9	C23	1.308304
N10	C23	1.345042
N10	C20	1.311215
C11	C12	1.531577
C11	C13	1.520568
C11	C14	1.510299
C11	H24	1.090846
C12	H26	1.089702
C12	H25	1.088432
C13	H27	1.091993
C13	H28	1.091115
C14	C16	1.395524
C14	C15	1.394371
C15	C18	1.387229
C16	C19	1.383709
C16	H29	1.080721
C17	C22	1.527551
C18	C21	1.382287
C18	H30	1.080587
C19	C21	1.383940
C19	H31	1.080647
C20	H32	1.078533
C22	H33	1.090390
C23	H34	1.078698

Solvation input


CPCM Dielectric	-0.02821587Eh
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	-2061.43173790	Eh
Nuclear Repulsion	2348.55796668	Eh
Electronic Energy	-4409.98970458	Eh
One Electron Energy	-7508.69727566	Eh
Two Electron Energy	3098.70757108	Eh
Potential Energy	-4117.31528642	Eh
Kinetic Energy	2055.88354853	Eh
Virial Ratio	2.00269869
Dispersion correction	-0.018918274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.41555	6.78560	0.37005
y	-12.72550	13.43413	0.70863
z	3.71043	-3.10139	0.60904
μ [Debye]			2.55450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4317379	Eh
Final Single Point Energy	-2061.45065617
CPCM Dielectric	-0.02821587	Eh
Nuclear Repulsion	2348.55796668	Eh
Dispersion correction	-0.018918274	Eh

Report data

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