tetraconazole_CONF14_water

Title:	tetraconazole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206016
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_CONF14_water
Cl	-0.855028	0.536442	-2.956679
Cl	-3.246008	3.399188	0.869212
F	3.590326	-0.719794	-1.053051
F	2.193351	0.925566	-1.104760
F	4.720144	0.291677	1.237140
F	3.281470	1.936165	1.215207
O	2.157861	-0.468776	0.647682
N	-1.554105	-2.792651	0.113063
N	-1.149681	-3.365533	1.250946
N	-3.301766	-2.747806	1.406739
C	0.238311	-1.262765	-0.713775
C	-0.645106	-2.496150	-0.966662
C	1.349156	-1.594732	0.277603
C	-0.601534	-0.076335	-0.319801
C	-1.153060	0.783792	-1.266580
C	-0.916895	0.176089	1.013508
C	2.920941	0.149037	-0.257172
C	-1.963675	1.853662	-0.919071
C	-1.726089	1.231997	1.395601
C	-2.827839	-2.418062	0.229469
C	-2.240021	2.067735	0.419311
C	3.941276	1.052173	0.434984
C	-2.230489	-3.317143	1.987481
H	0.702703	-1.073618	-1.682749
H	-1.247769	-2.328357	-1.857465
H	-0.028482	-3.373224	-1.160161
H	0.958860	-1.955471	1.225729
H	1.971870	-2.391800	-0.133046
H	-0.527396	-0.464260	1.794145
H	-2.368780	2.505335	-1.680423
H	-1.945963	1.395749	2.441123
H	-3.371058	-1.931635	-0.565311
H	4.566626	1.588546	-0.279110
H	-2.246419	-3.719870	2.987905

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	1.733909
Cl2	C21	1.728348
F3	C17	1.355126
F4	C17	1.360437
F5	C22	1.352200
F6	C22	1.351123
O7	C13	1.434831
O7	C17	1.335195
N8	C12	1.442220
N8	N9	1.336611
N8	C20	1.332766
N9	C23	1.308805
N10	C23	1.345006
N10	C20	1.311222
C11	C12	1.538056
C11	C13	1.525454
C11	C14	1.506045
C11	H24	1.091030
C12	H26	1.089461
C12	H25	1.088525
C13	H28	1.091661
C13	H27	1.086925
C14	C16	1.393156
C14	C15	1.392979
C15	C18	1.386536
C16	C19	1.384100
C16	H29	1.082197
C17	C22	1.528338
C18	C21	1.383279
C18	H30	1.080946
C19	C21	1.384098
C19	H31	1.080868
C20	H32	1.078598
C22	H33	1.090270
C23	H34	1.078560

Solvation input


CPCM Dielectric	-0.03036527Eh
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	-2061.43021563	Eh
Nuclear Repulsion	2406.06119793	Eh
Electronic Energy	-4467.49141356	Eh
One Electron Energy	-7624.28869018	Eh
Two Electron Energy	3156.79727662	Eh
Potential Energy	-4117.30741285	Eh
Kinetic Energy	2055.87719723	Eh
Virial Ratio	2.00270105
Dispersion correction	-0.020423414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.51211	11.15556	0.64344
y	-18.56680	17.93837	-0.62843
z	3.60194	-5.05354	-1.45160
μ [Debye]			4.34052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43021563	Eh
Final Single Point Energy	-2061.45063904
CPCM Dielectric	-0.03036527	Eh
Nuclear Repulsion	2406.06119793	Eh
Dispersion correction	-0.020423414	Eh

Report data

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