tetraconazole_CONF252_water

Title:	tetraconazole_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205966
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF252_water
Cl	-2.553454	-0.911628	-2.132450
Cl	-3.134342	3.736985	0.418435
F	4.320063	-0.335302	-0.975294
F	3.105584	1.431685	-0.739073
F	3.254967	1.157475	2.017544
F	5.161082	1.375482	0.974938
O	2.357860	-0.505588	0.078126
N	-1.279834	-2.677543	0.701521
N	-1.742326	-3.684227	-0.043080
N	-3.394452	-2.797840	1.189027
C	0.155061	-1.216681	-0.645041
C	0.067477	-2.183411	0.541571
C	1.593435	-0.950749	-1.055128
C	-0.670424	0.023608	-0.394534
C	-1.896153	0.246025	-1.022358
C	-0.263409	0.985107	0.531825
C	3.430942	0.258418	-0.140787
C	-2.659860	1.380185	-0.785754
C	-1.003720	2.124296	0.793317
C	-2.276510	-2.151275	1.413504
C	-2.197171	2.316760	0.119225
C	4.126994	0.534531	1.191500
C	-3.006390	-3.717939	0.287303
H	-0.251695	-1.742635	-1.510867
H	0.721403	-3.040418	0.386253
H	0.362793	-1.707510	1.475375
H	2.031464	-1.878626	-1.426052
H	1.611651	-0.217522	-1.862292
H	0.652682	0.845610	1.085471
H	-3.600478	1.523331	-1.298642
H	-0.650981	2.847164	1.515276
H	-2.139532	-1.323749	2.091707
H	4.487541	-0.379983	1.661896
H	-3.679594	-4.447794	-0.133984

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	1.733352
Cl2	C21	1.727673
F3	C17	1.356260
F4	C17	1.356598
F5	C22	1.353085
F6	C22	1.350347
O7	C13	1.437629
O7	C17	1.335340
N8	C12	1.443952
N8	N9	1.334819
N8	C20	1.333132
N9	C23	1.306961
N10	C23	1.345467
N10	C20	1.310813
C11	C12	1.533064
C11	C13	1.519148
C11	C14	1.510793
C11	H24	1.091665
C12	H25	1.089130
C12	H26	1.088891
C13	H27	1.091059
C13	H28	1.090627
C14	C16	1.395809
C14	C15	1.395007
C15	C18	1.387641
C16	C19	1.383543
C16	H29	1.079447
C17	C22	1.528305
C18	C21	1.382115
C18	H30	1.080883
C19	C21	1.384113
C19	H31	1.080827
C20	H32	1.078667
C22	H33	1.089772
C23	H34	1.078598

Solvation input


CPCM Dielectric	-0.03209267Eh
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	-2061.43240823	Eh
Nuclear Repulsion	2358.92855600	Eh
Electronic Energy	-4420.36096423	Eh
One Electron Energy	-7529.29115408	Eh
Two Electron Energy	3108.93018985	Eh
Potential Energy	-4117.31551793	Eh
Kinetic Energy	2055.88310970	Eh
Virial Ratio	2.00269923
Dispersion correction	-0.019913853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.37978	9.04071	1.66093
y	-16.09192	15.55772	-0.53420
z	2.96077	-2.60939	0.35138
μ [Debye]			4.52378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43240823	Eh
CPCM Dielectric	-0.03209267	Eh
Nuclear Repulsion	2358.928556	Eh
Dispersion correction	-0.019913853	Eh

Report data

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