tetraconazole_CONF486_octanol

Title:	tetraconazole_CONF486_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433211
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_CONF486_octanol
Cl	-0.529870	0.709989	-2.527416
Cl	-4.915373	2.842803	-0.343965
F	3.258943	0.412644	-1.426477
F	4.078119	1.587184	0.188262
F	4.326998	-1.861948	-0.399716
F	5.099594	-0.758646	1.320438
O	2.596098	-0.007595	0.666822
N	-1.004528	-2.184683	1.183921
N	-1.264824	-2.753845	0.008367
N	-2.843088	-3.288408	1.502819
C	0.227202	-0.248387	0.295709
C	0.148416	-1.335711	1.369303
C	1.363314	0.724547	0.595369
C	-1.053376	0.533020	0.136633
C	-1.481694	0.995588	-1.107240
C	-1.852191	0.850978	1.231820
C	3.611272	0.348352	-0.117485
C	-2.660545	1.706216	-1.269165
C	-3.035262	1.559082	1.105369
C	-1.952365	-2.506968	2.065470
C	-3.433700	1.973728	-0.153285
C	4.759896	-0.651591	0.017288
C	-2.375924	-3.404831	0.246070
H	0.449464	-0.744824	-0.650587
H	1.048189	-1.949355	1.334590
H	0.086360	-0.917230	2.373694
H	1.396808	1.505337	-0.165838
H	1.215585	1.213387	1.560360
H	-1.554242	0.543300	2.225599
H	-2.968458	2.040399	-2.250232
H	-3.634016	1.776365	1.978620
H	-1.947344	-2.158345	3.086620
H	5.632908	-0.354390	-0.565425
H	-2.867664	-3.987333	-0.517527

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	1.733331
Cl2	C21	1.728295
F3	C17	1.357103
F4	C17	1.358724
F5	C22	1.351391
F6	C22	1.350946
O7	C13	1.435581
O7	C17	1.331320
N8	C20	1.333938
N8	N9	1.331776
N8	C12	1.443745
N9	C23	1.309515
N10	C20	1.311721
N10	C23	1.345814
C11	C13	1.525499
C11	H24	1.091479
C11	C12	1.530060
C11	C14	1.508570
C12	H25	1.089658
C12	H26	1.089853
C13	H28	1.091786
C13	H27	1.090959
C14	C16	1.392350
C14	C15	1.394505
C15	C18	1.385966
C16	H29	1.082144
C16	C19	1.384579
C17	C22	1.528851
C18	C21	1.383662
C18	H30	1.081194
C19	C21	1.383797
C19	H31	1.080873
C20	H32	1.079032
C22	H33	1.090886
C23	H34	1.078980

Solvation input


CPCM Dielectric	-0.02967202Eh
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	-2061.44125892	Eh
Nuclear Repulsion	2324.49473295	Eh
Electronic Energy	-4385.93599187	Eh
One Electron Energy	-7461.03660788	Eh
Two Electron Energy	3075.10061600	Eh
Potential Energy	-4117.29533656	Eh
Kinetic Energy	2055.85407764	Eh
Virial Ratio	2.00271769
Dispersion correction	-0.018433201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.15366	12.09296	0.93930
y	-7.10836	8.31708	1.20872
z	12.04041	-10.82503	1.21538
μ [Debye]			4.96819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44125892	Eh
Final Single Point Energy	-2061.45969212
CPCM Dielectric	-0.02967202	Eh
Nuclear Repulsion	2324.49473295	Eh
Dispersion correction	-0.018433201	Eh

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