tetraconazole_CONF347_water

Title:	tetraconazole_CONF347_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433125
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_CONF347_water
Cl	-1.655675	0.861032	-3.030536
Cl	-2.987921	3.467703	1.439075
F	2.768265	-0.269063	1.522456
F	4.019470	-1.265781	0.075674
F	4.982413	1.133947	0.835445
F	3.126570	2.121445	0.243961
O	2.139987	-0.279564	-0.622828
N	-1.511620	-2.673315	-0.135303
N	-0.810437	-3.427049	0.718179
N	-2.749247	-2.788632	1.648742
C	-0.013111	-1.035983	-1.258331
C	-0.960914	-2.236114	-1.395185
C	1.291011	-1.436760	-0.590422
C	-0.717190	0.117550	-0.588092
C	-1.504429	1.013723	-1.309187
C	-0.679338	0.292569	0.793355
C	3.168249	-0.219293	0.225910
C	-2.205083	2.045947	-0.704554
C	-1.369491	1.309086	1.430165
C	-2.652125	-2.291021	0.439874
C	-2.125078	2.184172	0.669460
C	3.939557	1.075642	-0.022785
C	-1.593844	-3.469092	1.764966
H	0.238237	-0.756724	-2.284313
H	-1.794638	-1.971521	-2.043438
H	-0.448512	-3.076513	-1.861155
H	1.149076	-1.792609	0.429835
H	1.750758	-2.244762	-1.162598
H	-0.102987	-0.382428	1.411705
H	-2.801599	2.724976	-1.297501
H	-1.314230	1.411558	2.504572
H	-3.382569	-1.673089	-0.058122
H	4.303935	1.145081	-1.047556
H	-1.322421	-4.023050	2.649614

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	1.734714
Cl2	C21	1.727500
F3	C17	1.357754
F4	C17	1.357308
F5	C22	1.351853
F6	C22	1.351224
O7	C17	1.334658
O7	C13	1.435588
N8	N9	1.337237
N8	C12	1.442818
N8	C20	1.333315
N9	C23	1.308150
N10	C23	1.345916
N10	C20	1.310882
C11	C14	1.508505
C11	C13	1.519032
C11	H24	1.092612
C11	C12	1.535374
C12	H25	1.088732
C12	H26	1.089015
C13	H27	1.089816
C13	H28	1.091613
C14	C16	1.393004
C14	C15	1.393861
C15	C18	1.386356
C16	H29	1.081738
C16	C19	1.383888
C17	C22	1.527620
C18	C21	1.383265
C18	H30	1.080971
C19	C21	1.383965
C19	H31	1.080696
C20	H32	1.078605
C22	H33	1.089839
C23	H34	1.078491

Solvation input


CPCM Dielectric	-0.03071486Eh
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	-2061.43326911	Eh
Nuclear Repulsion	2374.36148638	Eh
Electronic Energy	-4435.79475549	Eh
One Electron Energy	-7560.58583739	Eh
Two Electron Energy	3124.79108191	Eh
Potential Energy	-4117.30881014	Eh
Kinetic Energy	2055.87554103	Eh
Virial Ratio	2.00270334
Dispersion correction	-0.019723661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.19581	11.16384	-0.03197
y	-17.59427	17.02740	-0.56687
z	-2.99834	0.80241	-2.19593
μ [Debye]			5.76516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43326911	Eh
Final Single Point Energy	-2061.45299277
CPCM Dielectric	-0.03071486	Eh
Nuclear Repulsion	2374.36148638	Eh
Dispersion correction	-0.019723661	Eh

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