tetraconazole_CONF254_water

Title:	tetraconazole_CONF254_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205964
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_CONF254_water
Cl	-1.636296	-0.556899	-2.184807
Cl	-4.737046	3.249074	-0.091523
F	3.764197	1.089141	-1.057056
F	4.200749	1.383596	1.036426
F	4.502447	-1.558994	-0.851223
F	4.988698	-1.243933	1.255036
O	2.632242	-0.098285	0.459704
N	-1.009682	-2.089784	0.939327
N	-0.820920	-3.103411	0.091511
N	-2.997732	-2.896604	0.593242
C	0.265491	-0.104282	0.237261
C	0.064117	-1.196067	1.297844
C	1.481065	0.754320	0.562993
C	-0.975655	0.743537	0.115759
C	-1.891419	0.604392	-0.925817
C	-1.284957	1.677722	1.103445
C	3.805725	0.444628	0.137758
C	-3.046906	1.367961	-1.002052
C	-2.428446	2.455136	1.056792
C	-2.308968	-1.970206	1.213696
C	-3.301124	2.292313	-0.005538
C	4.886450	-0.632762	0.054371
C	-2.035869	-3.553277	-0.080714
H	0.466497	-0.590860	-0.718690
H	0.966020	-1.791919	1.422472
H	-0.171971	-0.753172	2.265640
H	1.538955	1.585983	-0.140193
H	1.435540	1.162008	1.574485
H	-0.619494	1.807058	1.947240
H	-3.736324	1.236272	-1.824137
H	-2.632448	3.170960	1.840275
H	-2.701211	-1.220793	1.883113
H	5.854389	-0.219754	-0.231067
H	-2.238258	-4.401906	-0.714869

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	1.731687
Cl2	C21	1.727616
F3	C17	1.358198
F4	C17	1.358422
F5	C22	1.351098
F6	C22	1.351141
O7	C13	1.436249
O7	C17	1.332466
N8	C12	1.442328
N8	N9	1.334864
N8	C20	1.333312
N9	C23	1.306959
N10	C23	1.345592
N10	C20	1.310562
C11	C12	1.535377
C11	C13	1.523456
C11	C14	1.507980
C11	H24	1.091331
C12	H26	1.090194
C12	H25	1.088118
C13	H28	1.091512
C13	H27	1.090635
C14	C16	1.394236
C14	C15	1.393867
C15	C18	1.387083
C16	C19	1.383516
C16	H29	1.082386
C17	C22	1.528296
C18	C21	1.382785
C18	H30	1.080955
C19	C21	1.384422
C19	H31	1.080679
C20	H32	1.078700
C22	H33	1.090393
C23	H34	1.078557

Solvation input


CPCM Dielectric	-0.03470709Eh
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	-2061.43277933	Eh
Nuclear Repulsion	2324.77545708	Eh
Electronic Energy	-4386.20823642	Eh
One Electron Energy	-7461.43736787	Eh
Two Electron Energy	3075.22913146	Eh
Potential Energy	-4117.31431603	Eh
Kinetic Energy	2055.88153670	Eh
Virial Ratio	2.00270018
Dispersion correction	-0.018928272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.29955	10.32880	1.02925
y	-3.46340	5.45865	1.99524
z	9.47001	-8.09713	1.37288
μ [Debye]			6.68892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43277933	Eh
Final Single Point Energy	-2061.4517076
CPCM Dielectric	-0.03470709	Eh
Nuclear Repulsion	2324.77545708	Eh
Dispersion correction	-0.018928272	Eh

Report data

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