tetraconazole_CONF13_water

Title:	tetraconazole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206020
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_CONF13_water
Cl	-0.798659	0.824609	-2.909839
Cl	-2.585574	3.571901	1.308908
F	4.111848	-0.846123	-0.392877
F	2.585643	0.136484	-1.558445
F	3.777701	1.059154	1.605511
F	2.256330	2.030888	0.375193
O	2.059420	-0.687302	0.461887
N	-1.662871	-2.820620	0.030536
N	-1.197407	-3.608554	1.006145
N	-3.209187	-2.782503	1.559175
C	0.123916	-1.339574	-0.907711
C	-0.875113	-2.485171	-1.130764
C	1.308233	-1.794239	-0.051622
C	-0.555171	-0.109466	-0.365803
C	-0.996948	0.922186	-1.189516
C	-0.792157	0.035172	1.000440
C	2.988060	-0.088500	-0.282750
C	-1.622227	2.056665	-0.692626
C	-1.415942	1.149911	1.529620
C	-2.851846	-2.329444	0.381607
C	-1.819499	2.159022	0.671733
C	3.363512	1.258481	0.334135
C	-2.158520	-3.554298	1.892701
H	0.501143	-1.125859	-1.906638
H	-1.566825	-2.204283	-1.923210
H	-0.353078	-3.381375	-1.464537
H	0.985939	-2.333754	0.836281
H	1.938732	-2.474195	-0.628449
H	-0.477130	-0.738843	1.688937
H	-1.943131	2.843469	-1.360781
H	-1.578538	1.227458	2.595321
H	-3.423209	-1.667312	-0.250332
H	4.146461	1.766329	-0.230560
H	-2.102106	-4.105185	2.818553

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	1.734460
Cl2	C21	1.728898
F3	C17	1.359787
F4	C17	1.356449
F5	C22	1.351917
F6	C22	1.350611
O7	C13	1.432928
O7	C17	1.332449
N8	C12	1.442812
N8	N9	1.337651
N8	C20	1.333479
N9	C23	1.308688
N10	C23	1.345663
N10	C20	1.311343
C11	C12	1.536296
C11	C13	1.530430
C11	C14	1.505984
C11	H24	1.088958
C12	H26	1.089544
C12	H25	1.088731
C13	H28	1.092062
C13	H27	1.087806
C14	C16	1.394167
C14	C15	1.392112
C15	C18	1.387413
C16	C19	1.382672
C16	H29	1.082760
C17	C22	1.528355
C18	C21	1.382342
C18	H30	1.080958
C19	C21	1.384606
C19	H31	1.080819
C20	H32	1.078991
C22	H33	1.090779
C23	H34	1.078824

Solvation input


CPCM Dielectric	-0.03047119Eh
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	-2061.42918415	Eh
Nuclear Repulsion	2428.73502563	Eh
Electronic Energy	-4490.16420978	Eh
One Electron Energy	-7669.70038032	Eh
Two Electron Energy	3179.53617054	Eh
Potential Energy	-4117.30565768	Eh
Kinetic Energy	2055.87647352	Eh
Virial Ratio	2.00270090
Dispersion correction	-0.020871751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.91281	11.45724	0.54443
y	-19.59970	19.06291	-0.53679
z	2.28505	-3.85016	-1.56510
μ [Debye]			4.42747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.42918415	Eh
Final Single Point Energy	-2061.4500559
CPCM Dielectric	-0.03047119	Eh
Nuclear Repulsion	2428.73502563	Eh
Dispersion correction	-0.020871751	Eh

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