tetraconazole_CONF434_water

Title:	tetraconazole_CONF434_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205913
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_CONF434_water
Cl	-1.646405	-0.020545	-2.812150
Cl	-4.814775	3.026441	0.216298
F	4.211420	1.547029	0.142657
F	3.375523	0.115142	1.522948
F	4.367437	-1.955664	0.023852
F	5.866416	-0.524479	0.716254
O	2.692798	0.090257	-0.605675
N	-0.752822	-1.936100	0.864116
N	-1.116229	-2.766216	-0.115537
N	-2.696854	-2.689324	1.476642
C	0.305609	-0.104981	-0.377424
C	0.433375	-1.120844	0.763663
C	1.489641	0.853292	-0.411443
C	-0.972602	0.689232	-0.269425
C	-1.913327	0.767947	-1.293304
C	-1.261319	1.382036	0.905392
C	3.723660	0.284121	0.221054
C	-3.095722	1.481289	-1.156128
C	-2.428099	2.105439	1.072998
C	-1.706852	-1.889862	1.792593
C	-3.341823	2.141617	0.033444
C	4.836150	-0.697702	-0.141436
C	-2.280369	-3.193257	0.300827
H	0.303322	-0.665819	-1.312860
H	1.289568	-1.772251	0.598023
H	0.572455	-0.635438	1.729111
H	1.393495	1.537796	-1.254180
H	1.534967	1.453474	0.499506
H	-0.556764	1.360199	1.727527
H	-3.809959	1.517185	-1.966493
H	-2.616959	2.626568	2.000710
H	-1.631512	-1.282275	2.680469
H	5.184518	-0.566809	-1.165634
H	-2.854480	-3.906273	-0.269841

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	1.732010
Cl2	C21	1.727986
F3	C17	1.356095
F4	C17	1.358190
F5	C22	1.352583
F6	C22	1.351698
O7	C13	1.437893
O7	C17	1.335568
N8	C12	1.442843
N8	N9	1.334495
N8	C20	1.332059
N9	C23	1.308031
N10	C23	1.345344
N10	C20	1.311133
C11	C12	1.533095
C11	C13	1.523606
C11	C14	1.508728
C11	H24	1.090681
C12	H26	1.089519
C12	H25	1.088501
C13	H28	1.091834
C13	H27	1.089952
C14	C16	1.394105
C14	C15	1.392655
C15	C18	1.387707
C16	C19	1.383033
C16	H29	1.082950
C17	C22	1.527419
C18	C21	1.382635
C18	H30	1.080793
C19	C21	1.384512
C19	H31	1.080691
C20	H32	1.078500
C22	H33	1.089713
C23	H34	1.078729

Solvation input


CPCM Dielectric	-0.03348846Eh
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	-2061.43236819	Eh
Nuclear Repulsion	2325.09675487	Eh
Electronic Energy	-4386.52912305	Eh
One Electron Energy	-7461.69536694	Eh
Two Electron Energy	3075.16624389	Eh
Potential Energy	-4117.30751558	Eh
Kinetic Energy	2055.87514740	Eh
Virial Ratio	2.00270309
Dispersion correction	-0.019163227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07867	10.07179	0.99312
y	-3.85265	5.41499	1.56233
z	4.36814	-4.24287	0.12527
μ [Debye]			4.71630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43236819	Eh
Final Single Point Energy	-2061.45153141
CPCM Dielectric	-0.03348846	Eh
Nuclear Repulsion	2325.09675487	Eh
Dispersion correction	-0.019163227	Eh

Report data

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