tetraconazole_CONF624_water

Title:	tetraconazole_CONF624_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205872
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_CONF624_water
Cl	-1.375006	0.835455	-3.139651
Cl	-3.081806	3.549178	1.134579
F	2.253083	0.156001	1.708805
F	3.703336	-1.105222	0.729644
F	4.372827	0.956695	-0.965512
F	4.568910	1.426612	1.157508
O	2.000565	-0.293684	-0.466426
N	-1.553775	-2.869397	-0.073886
N	-2.739585	-2.433688	0.361558
N	-1.799360	-3.792597	1.879869
C	-0.091008	-1.160050	-1.167178
C	-0.975494	-2.403655	-1.313212
C	1.183424	-1.471029	-0.398528
C	-0.844778	0.016797	-0.599085
C	-1.449795	0.972721	-1.411921
C	-0.989031	0.185101	0.776310
C	2.870759	-0.056787	0.517747
C	-2.138866	2.061039	-0.897134
C	-1.675448	1.253659	1.324002
C	-1.007502	-3.671800	0.842233
C	-2.239234	2.191338	0.475699
C	3.678092	1.192710	0.169119
C	-2.840445	-3.015005	1.528688
H	0.218044	-0.928064	-2.188658
H	-1.793091	-2.196271	-1.999588
H	-0.394260	-3.218515	-1.743667
H	0.987572	-1.755415	0.637213
H	1.707071	-2.299688	-0.878691
H	-0.560289	-0.536306	1.459369
H	-2.585083	2.790633	-1.558250
H	-1.763209	1.350537	2.396763
H	-0.053608	-4.157433	0.706260
H	3.041933	2.067310	0.034834
H	-3.707745	-2.874737	2.154359

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	1.734787
Cl2	C21	1.728520
F3	C17	1.358463
F4	C17	1.355471
F5	C22	1.351202
F6	C22	1.350992
O7	C13	1.434737
O7	C17	1.334899
N8	C12	1.444733
N8	N9	1.336263
N8	C20	1.334743
N9	C23	1.307782
N10	C23	1.346044
N10	C20	1.310847
C11	C12	1.533035
C11	C13	1.520430
C11	C14	1.508598
C11	H24	1.092132
C12	H26	1.089551
C12	H25	1.087467
C13	H27	1.091784
C13	H28	1.091530
C14	C16	1.393143
C14	C15	1.393032
C15	C18	1.387177
C16	C19	1.383095
C16	H29	1.082043
C17	C22	1.527930
C18	C21	1.382650
C18	H30	1.080968
C19	C21	1.384455
C19	H31	1.080696
C20	H32	1.079000
C22	H33	1.089796
C23	H34	1.078586

Solvation input


CPCM Dielectric	-0.03409910Eh
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	-2061.43114296	Eh
Nuclear Repulsion	2361.51718094	Eh
Electronic Energy	-4422.94832390	Eh
One Electron Energy	-7534.61987537	Eh
Two Electron Energy	3111.67155147	Eh
Potential Energy	-4117.30232762	Eh
Kinetic Energy	2055.87118466	Eh
Virial Ratio	2.00270443
Dispersion correction	-0.019399188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.30227	12.51139	0.20913
y	-18.21239	17.51643	-0.69596
z	-0.64930	-0.60705	-1.25635
μ [Debye]			3.68912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43114296	Eh
Final Single Point Energy	-2061.45054215
CPCM Dielectric	-0.0340991	Eh
Nuclear Repulsion	2361.51718094	Eh
Dispersion correction	-0.019399188	Eh

Report data

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