tetraconazole_CONF238_octanol

Title:	tetraconazole_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433258
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF238_octanol
Cl	-1.582308	1.213718	-2.984625
Cl	-4.978751	2.953688	0.754583
F	3.703648	0.508964	1.435516
F	3.196743	-1.587347	1.450917
F	5.716447	-1.085581	0.581691
F	4.948572	0.201244	-1.007413
O	2.401858	-0.298126	-0.189615
N	-0.744057	-2.166718	0.006002
N	-2.060584	-2.175302	0.220560
N	-1.017056	-3.458850	1.728485
C	0.118787	0.068252	-0.698304
C	-0.158412	-1.397860	-1.065677
C	1.188239	0.219104	0.373863
C	-1.147042	0.800977	-0.330884
C	-1.984803	1.347081	-1.302521
C	-1.556045	0.937783	0.992914
C	3.435846	-0.536460	0.620599
C	-3.160686	2.007935	-0.986551
C	-2.723335	1.593613	1.344058
C	-0.134353	-2.936686	0.913156
C	-3.517923	2.126002	0.344804
C	4.660812	-0.867626	-0.232097
C	-2.177702	-2.959619	1.260860
H	0.527112	0.523476	-1.604580
H	-0.834520	-1.448510	-1.916986
H	0.765232	-1.889168	-1.368006
H	1.316870	1.274726	0.617602
H	0.936428	-0.314840	1.292741
H	-0.956913	0.523609	1.792930
H	-3.783053	2.423044	-1.766961
H	-3.004142	1.681161	2.384132
H	0.932721	-3.091925	0.933492
H	4.496819	-1.742962	-0.861422
H	-3.138305	-3.189473	1.695019

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	1.734722
Cl2	C21	1.728294
F3	C17	1.352301
F4	C17	1.360501
F5	C22	1.350600
F6	C22	1.351445
O7	C13	1.434540
O7	C17	1.335058
N8	C12	1.443128
N8	N9	1.333924
N8	C20	1.336981
N9	C23	1.308088
N10	C23	1.347221
N10	C20	1.310184
C11	C12	1.536648
C11	H24	1.093295
C11	C13	1.521850
C11	C14	1.508047
C12	H26	1.088992
C12	H25	1.088308
C13	H28	1.092173
C13	H27	1.091005
C14	C16	1.392279
C14	C15	1.394328
C15	C18	1.385376
C16	C19	1.384190
C16	H29	1.081908
C17	C22	1.528824
C18	C21	1.383497
C18	H30	1.081062
C19	C21	1.383227
C19	H31	1.080866
C20	H32	1.078499
C22	H33	1.090485
C23	H34	1.078928

Solvation input


CPCM Dielectric	-0.02734076Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44132922	Eh
Nuclear Repulsion	2316.01070030	Eh
Electronic Energy	-4377.45202953	Eh
One Electron Energy	-7443.21480193	Eh
Two Electron Energy	3065.76277241	Eh
Potential Energy	-4117.29375870	Eh
Kinetic Energy	2055.85242947	Eh
Virial Ratio	2.00271853
Dispersion correction	-0.018982431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.99739	10.46155	0.46415
y	-8.70565	8.79020	0.08455
z	1.75923	-2.62511	-0.86588
μ [Debye]			2.50640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44132922	Eh
Final Single Point Energy	-2061.46031165
CPCM Dielectric	-0.02734076	Eh
Nuclear Repulsion	2316.0107003	Eh
Dispersion correction	-0.018982431	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License