tetraconazole_CONF355_water

Title:	tetraconazole_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205928
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_CONF355_water
Cl	-1.761414	0.003200	-2.896622
Cl	-3.270611	3.697372	0.654327
F	4.165225	-0.858673	-0.579550
F	3.551674	1.095302	-1.262021
F	3.775890	-0.077615	2.035599
F	3.188640	1.908259	1.341231
O	2.103410	-0.143911	-0.101051
N	-1.130078	-2.691761	0.850763
N	-1.842081	-3.481398	0.043834
N	-2.996223	-3.025582	1.913296
C	0.038558	-1.169376	-0.688433
C	0.159169	-2.176251	0.456163
C	1.413315	-0.764308	-1.193834
C	-0.803228	0.037155	-0.349241
C	-1.644523	0.636107	-1.285773
C	-0.742312	0.636179	0.907133
C	3.379410	0.202356	-0.255039
C	-2.407332	1.756688	-0.994488
C	-1.489706	1.754801	1.232038
C	-1.832720	-2.422339	1.950738
C	-2.322406	2.304411	0.272781
C	3.923528	0.816386	1.033865
C	-2.944726	-3.655781	0.725213
H	-0.421090	-1.702305	-1.523160
H	0.781109	-3.011613	0.135295
H	0.627766	-1.756403	1.343991
H	1.952550	-1.647656	-1.541491
H	1.315649	-0.068574	-2.029066
H	-0.093819	0.228720	1.670183
H	-3.052035	2.192256	-1.744969
H	-1.416793	2.188452	2.219277
H	-1.457083	-1.804985	2.751224
H	4.973943	1.094889	0.942117
H	-3.747445	-4.271380	0.351105

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	1.734667
Cl2	C21	1.727718
F3	C17	1.359631
F4	C17	1.356849
F5	C22	1.350743
F6	C22	1.351562
O7	C13	1.433631
O7	C17	1.331086
N8	C12	1.443474
N8	N9	1.334769
N8	C20	1.332756
N9	C23	1.307866
N10	C23	1.345862
N10	C20	1.311123
C11	C12	1.529197
C11	C13	1.519693
C11	C14	1.509759
C11	H24	1.091814
C12	H25	1.089768
C12	H26	1.088161
C13	H27	1.091762
C13	H28	1.091420
C14	C15	1.394135
C14	C16	1.393204
C15	C18	1.386516
C16	C19	1.384007
C16	H29	1.081116
C17	C22	1.527865
C18	C21	1.383179
C18	H30	1.081010
C19	C21	1.384064
C19	H31	1.080745
C20	H32	1.078428
C22	H33	1.090575
C23	H34	1.078553

Solvation input


CPCM Dielectric	-0.03104315Eh
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	-2061.43322578	Eh
Nuclear Repulsion	2350.96314477	Eh
Electronic Energy	-4412.39637055	Eh
One Electron Energy	-7513.66915692	Eh
Two Electron Energy	3101.27278637	Eh
Potential Energy	-4117.31317425	Eh
Kinetic Energy	2055.87994848	Eh
Virial Ratio	2.00270117
Dispersion correction	-0.018654054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.21301	9.20817	1.99515
y	-15.02998	15.15114	0.12116
z	3.89160	-3.91621	-0.02462
μ [Debye]			5.08101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43322578	Eh
Final Single Point Energy	-2061.45187983
CPCM Dielectric	-0.03104315	Eh
Nuclear Repulsion	2350.96314477	Eh
Dispersion correction	-0.018654054	Eh

Report data

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