tetraconazole_CONF203_water

Title:	tetraconazole_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433156
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_CONF203_water
Cl	-0.891106	0.656700	-2.953358
Cl	-3.414262	3.491414	0.808046
F	3.879016	-0.883429	-0.381862
F	2.592431	0.637128	-1.207998
F	4.819377	1.623734	-0.040226
F	4.306213	0.661300	1.849568
O	2.025142	-0.321174	0.736136
N	-1.585972	-2.705136	0.129058
N	-1.170945	-3.437265	1.170173
N	-3.274782	-2.729045	1.499111
C	0.170996	-1.123413	-0.681494
C	-0.709021	-2.352962	-0.961989
C	1.251134	-1.462064	0.340126
C	-0.679756	0.061735	-0.307591
C	-1.226173	0.908370	-1.270539
C	-1.028248	0.314454	1.017833
C	3.028345	0.110442	-0.032865
C	-2.063476	1.964630	-0.945480
C	-1.864207	1.357374	1.376858
C	-2.831928	-2.283106	0.348365
C	-2.372667	2.178716	0.385698
C	3.788394	1.199605	0.723449
C	-2.216515	-3.423993	1.956804
H	0.664993	-0.928571	-1.633894
H	-1.331119	-2.159556	-1.834341
H	-0.089448	-3.217274	-1.198290
H	0.835023	-1.838918	1.271439
H	1.890364	-2.249744	-0.061073
H	-0.646136	-0.317975	1.808665
H	-2.466393	2.603255	-1.719029
H	-2.111631	1.521264	2.416089
H	-3.379151	-1.674607	-0.354970
H	3.150731	2.045532	0.978816
H	-2.217114	-3.947999	2.899939

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	1.734211
Cl2	C21	1.728142
F3	C17	1.353964
F4	C17	1.359543
F5	C22	1.351300
F6	C22	1.351315
O7	C13	1.434414
O7	C17	1.335691
N8	C12	1.443417
N8	N9	1.338724
N8	C20	1.333646
N9	C23	1.308503
N10	C23	1.346241
N10	C20	1.311182
C11	C12	1.537823
C11	H24	1.090441
C11	C13	1.524825
C11	C14	1.506041
C12	H26	1.089378
C12	H25	1.088765
C13	H28	1.090878
C13	H27	1.087433
C14	C16	1.393579
C14	C15	1.393783
C15	C18	1.386515
C16	C19	1.383983
C16	H29	1.082308
C17	C22	1.528385
C18	C21	1.383281
C18	H30	1.081000
C19	C21	1.384028
C19	H31	1.080777
C20	H32	1.079076
C22	H33	1.089688
C23	H34	1.078928

Solvation input


CPCM Dielectric	-0.03002422Eh
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	-2061.43111909	Eh
Nuclear Repulsion	2373.49289010	Eh
Electronic Energy	-4434.92400919	Eh
One Electron Energy	-7558.41576372	Eh
Two Electron Energy	3123.49175453	Eh
Potential Energy	-4117.29944939	Eh
Kinetic Energy	2055.86833030	Eh
Virial Ratio	2.00270581
Dispersion correction	-0.019905006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.07360	13.65724	-0.41636
y	-17.21152	17.02009	-0.19143
z	5.06247	-5.80126	-0.73879
μ [Debye]			2.20978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43111909	Eh
Final Single Point Energy	-2061.4510241
CPCM Dielectric	-0.03002422	Eh
Nuclear Repulsion	2373.4928901	Eh
Dispersion correction	-0.019905006	Eh

Report data

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