tetraconazole_CONF129_octanol

Title:	tetraconazole_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433283
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_CONF129_octanol
Cl	-1.464024	0.868588	-3.094176
Cl	-2.785878	3.518746	1.354112
F	2.552398	-0.231210	1.523731
F	3.955369	-1.239981	0.232971
F	4.706057	1.274749	0.937680
F	2.872334	2.095921	0.080026
O	2.089565	-0.396711	-0.657392
N	-1.599510	-2.766487	-0.103173
N	-0.884555	-3.377550	0.844515
N	-2.969275	-2.998217	1.563887
C	-0.057815	-1.185141	-1.264663
C	-1.012591	-2.382689	-1.363696
C	1.258295	-1.564518	-0.601439
C	-0.730770	0.000919	-0.620299
C	-1.391768	0.976281	-1.363653
C	-0.754250	0.149532	0.764723
C	3.042853	-0.233556	0.258622
C	-2.024014	2.061035	-0.774360
C	-1.382297	1.213936	1.386041
C	-2.837399	-2.540365	0.340857
C	-2.007943	2.169508	0.604297
C	3.764233	1.085927	-0.013787
C	-1.745747	-3.496822	1.824055
H	0.184211	-0.938855	-2.300974
H	-1.830003	-2.138689	-2.040860
H	-0.494685	-3.245445	-1.783512
H	1.127340	-1.916097	0.421713
H	1.728069	-2.370321	-1.169585
H	-0.271782	-0.584602	1.395719
H	-2.517842	2.805445	-1.383387
H	-1.375906	1.293151	2.464145
H	-3.595557	-2.054786	-0.253554
H	4.232816	1.101857	-0.998429
H	-1.481643	-3.965075	2.759606

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	1.735376
Cl2	C21	1.728539
F3	C17	1.356854
F4	C17	1.358762
F5	C22	1.352026
F6	C22	1.350693
O7	C17	1.332088
O7	C13	1.434543
N8	N9	1.335167
N8	C12	1.442461
N8	C20	1.334415
N9	C23	1.309724
N10	C23	1.346594
N10	C20	1.312563
C11	C13	1.521821
C11	H24	1.092325
C11	C14	1.508248
C11	C12	1.534772
C12	H25	1.089151
C12	H26	1.090330
C13	H27	1.089769
C13	H28	1.092152
C14	C16	1.393170
C14	C15	1.393135
C15	C18	1.386972
C16	H29	1.081612
C16	C19	1.383270
C17	C22	1.528277
C18	C21	1.383011
C18	H30	1.081169
C19	C21	1.384079
C19	H31	1.081029
C20	H32	1.078849
C22	H33	1.090570
C23	H34	1.079012

Solvation input


CPCM Dielectric	-0.02698018Eh
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	-2061.44256478	Eh
Nuclear Repulsion	2381.33309343	Eh
Electronic Energy	-4442.77565821	Eh
One Electron Energy	-7574.77375526	Eh
Two Electron Energy	3131.99809706	Eh
Potential Energy	-4117.29346230	Eh
Kinetic Energy	2055.85089752	Eh
Virial Ratio	2.00271988
Dispersion correction	-0.019638965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.36539	11.38117	0.01577
y	-18.97690	18.18673	-0.79017
z	-2.94246	0.84502	-2.09744
μ [Debye]			5.69718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44256478	Eh
Final Single Point Energy	-2061.46220374
CPCM Dielectric	-0.02698018	Eh
Nuclear Repulsion	2381.33309343	Eh
Dispersion correction	-0.019638965	Eh

Report data

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