tetraconazole_CONF214_water

Title:	tetraconazole_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205982
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_CONF214_water
Cl	-1.694446	0.674596	-3.059603
Cl	-3.325070	3.358823	1.264287
F	3.596959	-1.007415	1.024867
F	4.106616	-0.621799	-1.034587
F	5.150083	1.191409	0.659326
F	3.173303	1.648624	1.466929
O	2.056687	-0.103285	-0.320600
N	-1.509943	-2.632665	-0.071335
N	-0.877069	-3.232234	0.941888
N	-2.955422	-2.648307	1.553661
C	0.035579	-1.020642	-1.169673
C	-0.836776	-2.280239	-1.298110
C	1.324661	-1.332943	-0.428285
C	-0.764560	0.107499	-0.567755
C	-1.597762	0.910809	-1.343849
C	-0.770029	0.344078	0.805201
C	3.352878	-0.159582	-0.003379
C	-2.387565	1.911957	-0.799221
C	-1.548379	1.331613	1.382372
C	-2.735682	-2.278656	0.315317
C	-2.350069	2.113286	0.568610
C	3.833130	1.243513	0.358918
C	-1.783890	-3.220547	1.885005
H	0.316264	-0.757950	-2.191991
H	-1.604094	-2.118091	-2.052910
H	-0.239681	-3.129416	-1.628359
H	1.145978	-1.743918	0.565825
H	1.883151	-2.074989	-1.003473
H	-0.157081	-0.258309	1.461981
H	-3.019004	2.518515	-1.433086
H	-1.524280	1.484754	2.451900
H	-3.434186	-1.776819	-0.335848
H	3.668047	1.957566	-0.447478
H	-1.591668	-3.650342	2.855465

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	1.734634
Cl2	C21	1.727992
F3	C17	1.354875
F4	C17	1.358365
F5	C22	1.351786
F6	C22	1.351730
O7	C13	1.435102
O7	C17	1.335631
N8	C12	1.443030
N8	N9	1.336650
N8	C20	1.333138
N9	C23	1.308408
N10	C23	1.345264
N10	C20	1.310886
C11	C12	1.537558
C11	C13	1.519513
C11	C14	1.508386
C11	H24	1.092211
C12	H26	1.089352
C12	H25	1.088481
C13	H28	1.092421
C13	H27	1.090451
C14	C15	1.393504
C14	C16	1.393201
C15	C18	1.386617
C16	C19	1.383539
C16	H29	1.081635
C17	C22	1.526623
C18	C21	1.383077
C18	H30	1.080931
C19	C21	1.384171
C19	H31	1.080705
C20	H32	1.078779
C22	H33	1.089678
C23	H34	1.078641

Solvation input


CPCM Dielectric	-0.03081761Eh
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	-2061.43230733	Eh
Nuclear Repulsion	2360.40071333	Eh
Electronic Energy	-4421.83302066	Eh
One Electron Energy	-7532.48804160	Eh
Two Electron Energy	3110.65502095	Eh
Potential Energy	-4117.31244599	Eh
Kinetic Energy	2055.88013866	Eh
Virial Ratio	2.00270063
Dispersion correction	-0.019541209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.44142	12.17828	-0.26314
y	-15.62236	15.41583	-0.20653
z	-1.19282	-0.73289	-1.92571
μ [Debye]			4.96807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43230733	Eh
Final Single Point Energy	-2061.45184854
CPCM Dielectric	-0.03081761	Eh
Nuclear Repulsion	2360.40071333	Eh
Dispersion correction	-0.019541209	Eh

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