tetraconazole_CONF96_water

Title:	tetraconazole_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433073
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_CONF96_water
Cl	-1.922970	-0.454657	-2.334094
Cl	-4.812962	3.116308	0.384107
F	4.069857	1.477847	-0.631939
F	3.983085	0.672088	1.366054
F	4.649986	-1.815927	0.421448
F	6.080710	-0.244784	-0.083836
O	2.590718	-0.136173	-0.183939
N	-0.980695	-2.143626	0.754809
N	-2.119214	-1.913788	1.413918
N	-2.392738	-3.576027	-0.069745
C	0.221657	-0.168279	-0.099085
C	0.188904	-1.312337	0.921880
C	1.456846	0.701101	0.088676
C	-1.031968	0.664817	-0.014871
C	-2.051562	0.595346	-0.960687
C	-1.238711	1.513659	1.070477
C	3.814594	0.340921	0.061974
C	-3.215514	1.341806	-0.851559
C	-2.386102	2.273529	1.209401
C	-1.165090	-3.122091	-0.131201
C	-3.367995	2.179429	0.237843
C	4.840895	-0.716558	-0.341403
C	-2.927890	-2.795909	0.887476
H	0.291808	-0.609864	-1.095052
H	1.066929	-1.945986	0.810582
H	0.184479	-0.931866	1.942453
H	1.429432	1.536123	-0.613126
H	1.516495	1.100123	1.103127
H	-0.488457	1.585598	1.847504
H	-3.988237	1.265358	-1.603572
H	-2.509584	2.922162	2.064895
H	-0.381192	-3.476579	-0.782039
H	4.761203	-0.982110	-1.395358
H	-3.951363	-2.886523	1.216074

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	1.733577
Cl2	C21	1.728313
F3	C17	1.356199
F4	C17	1.355981
F5	C22	1.351666
F6	C22	1.351315
O7	C17	1.336400
O7	C13	1.435623
N8	N9	1.335468
N8	C20	1.332820
N8	C12	1.444616
N9	C23	1.307377
N10	C20	1.310326
N10	C23	1.345825
C11	C13	1.522093
C11	H24	1.091727
C11	C12	1.533725
C11	C14	1.507553
C12	H25	1.088497
C12	H26	1.089196
C13	H28	1.091736
C13	H27	1.091118
C14	C16	1.393290
C14	C15	1.392468
C15	C18	1.387046
C16	C19	1.383188
C16	H29	1.082510
C17	C22	1.527831
C18	C21	1.382628
C18	H30	1.080957
C19	H31	1.080668
C19	C21	1.384519
C20	H32	1.078771
C22	H33	1.089812
C23	H34	1.078742

Solvation input


CPCM Dielectric	-0.03370356Eh
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	-2061.43237694	Eh
Nuclear Repulsion	2310.44520926	Eh
Electronic Energy	-4371.87758620	Eh
One Electron Energy	-7432.35244793	Eh
Two Electron Energy	3060.47486173	Eh
Potential Energy	-4117.31353408	Eh
Kinetic Energy	2055.88115714	Eh
Virial Ratio	2.00270017
Dispersion correction	-0.018777030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.27446	11.37529	1.10082
y	-5.99930	6.73685	0.73755
z	4.84676	-5.15002	-0.30326
μ [Debye]			3.45512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43237694	Eh
Final Single Point Energy	-2061.45115397
CPCM Dielectric	-0.03370356	Eh
Nuclear Repulsion	2310.44520926	Eh
Dispersion correction	-0.018777030	Eh

Report data

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