tetraconazole_CONF342_water

Title:	tetraconazole_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433126
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_CONF342_water
Cl	-0.417264	1.118460	-2.908427
Cl	-2.633713	3.565090	1.285312
F	1.813792	0.487939	1.201306
F	3.444903	-0.919824	1.230756
F	4.192102	1.665281	0.780873
F	2.918869	1.744787	-0.993235
O	2.155585	-0.811656	-0.590475
N	-1.772207	-2.960209	-0.055876
N	-1.124893	-3.618218	0.909730
N	-3.233722	-3.178414	1.538293
C	-0.105859	-1.380687	-1.075363
C	-1.107268	-2.526455	-1.259324
C	1.143725	-1.793455	-0.307595
C	-0.733776	-0.133083	-0.507589
C	-0.914095	1.031689	-1.249673
C	-1.153392	-0.096668	0.822379
C	2.720619	-0.122565	0.401046
C	-1.494398	2.172643	-0.713412
C	-1.741328	1.020287	1.386596
C	-3.017466	-2.696215	0.337636
C	-1.907698	2.150994	0.605472
C	3.652364	0.921514	-0.211290
C	-2.042117	-3.725452	1.838157
H	0.229442	-1.182457	-2.094967
H	-1.881209	-2.215846	-1.958608
H	-0.599270	-3.382491	-1.702875
H	0.971683	-1.902598	0.763001
H	1.516217	-2.748257	-0.679502
H	-0.994512	-0.954910	1.462841
H	-1.616212	3.061139	-1.316794
H	-2.052890	1.006260	2.421337
H	-3.725691	-2.165950	-0.279004
H	4.448298	0.466691	-0.801030
H	-1.841563	-4.227438	2.771519

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	1.733734
Cl2	C21	1.728857
F3	C17	1.354794
F4	C17	1.359643
F5	C22	1.352366
F6	C22	1.351751
O7	C13	1.437989
O7	C17	1.333126
N8	N9	1.335809
N8	C12	1.441726
N8	C20	1.332372
N9	C23	1.309494
N10	C23	1.345025
N10	C20	1.311815
C11	C14	1.507701
C11	H24	1.091473
C11	C13	1.523583
C11	C12	1.532790
C12	H25	1.088329
C12	H26	1.089769
C13	H27	1.089810
C13	H28	1.090281
C14	C15	1.392802
C14	C16	1.395069
C15	C18	1.387841
C16	C19	1.382606
C16	H29	1.082596
C17	C22	1.527483
C18	H30	1.080895
C18	C21	1.382295
C19	H31	1.080720
C19	C21	1.384316
C20	H32	1.078429
C22	H33	1.090031
C23	H34	1.078599

Solvation input


CPCM Dielectric	-0.03142017Eh
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	-2061.43083976	Eh
Nuclear Repulsion	2411.17806324	Eh
Electronic Energy	-4472.60890299	Eh
One Electron Energy	-7634.68896864	Eh
Two Electron Energy	3162.08006564	Eh
Potential Energy	-4117.31232275	Eh
Kinetic Energy	2055.88148300	Eh
Virial Ratio	2.00269926
Dispersion correction	-0.020135238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.45750	12.58574	0.12823
y	-22.43854	21.13258	-1.30596
z	-1.28612	-0.45486	-1.74098
μ [Debye]			5.54146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43083976	Eh
Final Single Point Energy	-2061.45097499
CPCM Dielectric	-0.03142017	Eh
Nuclear Repulsion	2411.17806324	Eh
Dispersion correction	-0.020135238	Eh

Report data

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