tetraconazole_CONF69_octanol

Title:	tetraconazole_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206061
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_CONF69_octanol
Cl	-2.517376	0.144010	-2.406811
Cl	-4.273728	4.709606	-0.254087
F	3.652717	0.490369	0.818221
F	2.748629	-0.894321	2.203515
F	5.000454	-1.826254	0.992709
F	4.064347	-1.605785	-0.968917
O	1.823263	-0.622043	0.187472
N	-0.401091	-2.353883	0.473862
N	-0.200803	-2.945778	-0.702596
N	0.896983	-4.032246	0.916774
C	-0.439144	0.048697	-0.150018
C	-1.141177	-1.118701	0.561143
C	0.891469	0.427177	0.487009
C	-1.387435	1.222861	-0.181778
C	-2.369160	1.344030	-1.165932
C	-1.351262	2.219278	0.790893
C	2.962872	-0.674036	0.879081
C	-3.260229	2.404775	-1.199676
C	-2.224856	3.293819	0.783933
C	0.260938	-3.004959	1.430444
C	-3.174430	3.377094	-0.218544
C	3.816983	-1.822753	0.341189
C	0.579356	-3.948857	-0.390853
H	-0.230673	-0.252666	-1.180014
H	-1.285071	-0.891048	1.617668
H	-2.127325	-1.283735	0.127687
H	1.253738	1.365114	0.061196
H	0.793757	0.551767	1.568235
H	-0.620964	2.173345	1.587609
H	-4.005285	2.469262	-1.980402
H	-2.159233	4.050652	1.552980
H	0.245398	-2.706052	2.466816
H	3.330217	-2.791200	0.468745
H	0.929790	-4.650511	-1.131971

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	1.732569
Cl2	C21	1.727804
F3	C17	1.354780
F4	C17	1.359614
F5	C22	1.350960
F6	C22	1.350793
O7	C13	1.434861
O7	C17	1.334067
N8	C12	1.442574
N8	C20	1.333128
N8	N9	1.332107
N9	C23	1.308434
N10	C23	1.348232
N10	C20	1.312908
C11	C12	1.536691
C11	C13	1.523017
C11	C14	1.509611
C11	H24	1.093239
C12	H25	1.090310
C12	H26	1.089774
C13	H28	1.092758
C13	H27	1.091916
C14	C15	1.395358
C14	C16	1.392926
C15	C18	1.385757
C16	C19	1.384866
C16	H29	1.081758
C17	C22	1.529178
C18	C21	1.383975
C18	H30	1.081111
C19	C21	1.383324
C19	H31	1.080988
C20	H32	1.078728
C22	H33	1.091376
C23	H34	1.079064

Solvation input


CPCM Dielectric	-0.02724799Eh
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	-2061.44082398	Eh
Nuclear Repulsion	2330.21118088	Eh
Electronic Energy	-4391.65200487	Eh
One Electron Energy	-7471.89771151	Eh
Two Electron Energy	3080.24570665	Eh
Potential Energy	-4117.28444546	Eh
Kinetic Energy	2055.84362148	Eh
Virial Ratio	2.00272258
Dispersion correction	-0.019200546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.82601	7.34450	-1.48151
y	-4.88389	6.08723	1.20334
z	5.54285	-4.32939	1.21346
μ [Debye]			5.74885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44082398	Eh
Final Single Point Energy	-2061.46002453
CPCM Dielectric	-0.02724799	Eh
Nuclear Repulsion	2330.21118088	Eh
Dispersion correction	-0.019200546	Eh

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