tetraconazole_CONF354_water

Title:	tetraconazole_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433123
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_CONF354_water
Cl	-0.992111	0.277274	-2.539904
Cl	-4.927548	2.859109	-0.021594
F	3.021361	-0.122606	-1.398843
F	4.051604	1.481842	-0.387803
F	4.234751	-1.963271	0.242698
F	5.294589	-0.346919	1.261623
O	2.665058	0.190514	0.788208
N	-0.886878	-2.140120	1.016983
N	-0.948402	-2.873960	-0.095977
N	-2.872398	-3.022987	1.049944
C	0.302783	-0.131598	0.264674
C	0.233579	-1.272141	1.285792
C	1.406541	0.861848	0.617469
C	-1.004657	0.614033	0.163955
C	-1.661914	0.838033	-1.043836
C	-1.606124	1.127037	1.312213
C	3.557942	0.230592	-0.203144
C	-2.866687	1.522578	-1.113692
C	-2.804088	1.817785	1.276778
C	-2.041236	-2.226346	1.676930
C	-3.427371	2.005299	0.054638
C	4.723359	-0.711741	0.092726
C	-2.150498	-3.384189	-0.026213
H	0.532312	-0.575861	-0.703719
H	1.148283	-1.861789	1.258135
H	0.123051	-0.900510	2.304305
H	1.465945	1.645364	-0.140264
H	1.204289	1.348734	1.571819
H	-1.129906	0.988106	2.274834
H	-3.354447	1.675906	-2.066074
H	-3.239739	2.199991	2.188936
H	-2.224890	-1.716511	2.609403
H	5.470722	-0.701421	-0.701426
H	-2.522688	-4.052432	-0.786758

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	1.732428
Cl2	C21	1.727812
F3	C17	1.357337
F4	C17	1.357729
F5	C22	1.351872
F6	C22	1.351192
O7	C13	1.436561
O7	C17	1.334776
N8	C12	1.442591
N8	C20	1.332482
N8	N9	1.334536
N9	C23	1.307760
N10	C20	1.310946
N10	C23	1.345258
C11	C13	1.526329
C11	H24	1.089880
C11	C12	1.532419
C11	C14	1.508479
C12	H25	1.088638
C12	H26	1.089814
C13	H27	1.091598
C13	H28	1.090297
C14	C15	1.393170
C14	C16	1.394070
C15	C18	1.387429
C16	C19	1.383295
C16	H29	1.082924
C17	C22	1.527654
C18	H30	1.080949
C18	C21	1.382889
C19	H31	1.080697
C19	C21	1.384655
C20	H32	1.078502
C22	H33	1.090567
C23	H34	1.078658

Solvation input


CPCM Dielectric	-0.03425875Eh
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	-2061.43182400	Eh
Nuclear Repulsion	2340.40578501	Eh
Electronic Energy	-4401.83760901	Eh
One Electron Energy	-7492.82934106	Eh
Two Electron Energy	3090.99173204	Eh
Potential Energy	-4117.30775131	Eh
Kinetic Energy	2055.87592731	Eh
Virial Ratio	2.00270245
Dispersion correction	-0.019098890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.70460	10.62619	0.92159
y	-5.16946	6.54333	1.37387
z	11.00321	-9.81368	1.18954
μ [Debye]			5.17919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.431824	Eh
Final Single Point Energy	-2061.45092289
CPCM Dielectric	-0.03425875	Eh
Nuclear Repulsion	2340.40578501	Eh
Dispersion correction	-0.019098890	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License