tetraconazole_CONF687_water

Title:	tetraconazole_CONF687_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433090
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_CONF687_water
Cl	-1.020201	-0.436943	-2.026627
Cl	-3.052585	3.761416	0.573011
F	3.572135	-1.122623	-0.339362
F	2.133739	0.326460	-1.035048
F	3.484729	2.319567	0.322209
F	4.657541	1.226714	-1.162091
O	2.357020	0.000367	1.168942
N	-1.643826	-2.784707	0.426383
N	-1.445304	-3.580343	-0.626275
N	-3.553932	-2.812590	-0.609408
C	0.277316	-1.267393	0.677562
C	-0.554087	-2.402831	1.290122
C	1.552369	-1.134279	1.504904
C	-0.530987	0.003334	0.615191
C	-1.160868	0.447968	-0.544227
C	-0.732228	0.760903	1.767307
C	2.985073	0.052645	-0.013053
C	-1.936447	1.598877	-0.572379
C	-1.500175	1.910865	1.775841
C	-2.893830	-2.323182	0.412401
C	-2.093740	2.322973	0.594531
C	4.066603	1.130187	0.050040
C	-2.615114	-3.566130	-1.208823
H	0.552669	-1.586088	-0.328452
H	0.066034	-3.283321	1.455477
H	-0.970265	-2.108538	2.252996
H	1.328195	-0.993073	2.561092
H	2.134037	-2.054410	1.426501
H	-0.282794	0.448716	2.701086
H	-2.407783	1.918926	-1.491020
H	-1.629244	2.472273	2.690268
H	-3.284153	-1.661712	1.169891
H	4.818287	0.907684	0.807147
H	-2.803155	-4.135321	-2.105552

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	1.732156
Cl2	C21	1.728862
F3	C17	1.353652
F4	C17	1.358020
F5	C22	1.351769
F6	C22	1.351957
O7	C13	1.430998
O7	C17	1.339513
N8	C12	1.442014
N8	C20	1.332558
N8	N9	1.334367
N9	C23	1.306912
N10	C20	1.311239
N10	C23	1.344805
C11	C12	1.534823
C11	C14	1.507313
C11	H24	1.090619
C11	C13	1.525770
C12	H25	1.089566
C12	H26	1.089467
C13	H28	1.091387
C13	H27	1.088911
C14	C16	1.393478
C14	C15	1.392372
C15	C18	1.388131
C16	C19	1.382833
C16	H29	1.082310
C17	C22	1.528000
C18	C21	1.382293
C18	H30	1.080967
C19	C21	1.384791
C19	H31	1.080747
C20	H32	1.078743
C22	H33	1.089838
C23	H34	1.078638

Solvation input


CPCM Dielectric	-0.03829675Eh
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	-2061.43157903	Eh
Nuclear Repulsion	2411.08684841	Eh
Electronic Energy	-4472.51842744	Eh
One Electron Energy	-7634.64137059	Eh
Two Electron Energy	3162.12294316	Eh
Potential Energy	-4117.31868977	Eh
Kinetic Energy	2055.88711075	Eh
Virial Ratio	2.00269687
Dispersion correction	-0.020114877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.68207	10.84337	1.16130
y	-16.53178	15.94621	-0.58557
z	14.45289	-11.25076	3.20213
μ [Debye]			8.78490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43157903	Eh
Final Single Point Energy	-2061.4516939
CPCM Dielectric	-0.03829675	Eh
Nuclear Repulsion	2411.08684841	Eh
Dispersion correction	-0.020114877	Eh

Report data

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