tetraconazole_CONF7_octanol

Title:	tetraconazole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206059
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_CONF7_octanol
Cl	-1.024001	0.861197	-2.925203
Cl	-5.034386	2.688909	0.094893
F	3.274004	0.855745	-0.835260
F	3.839717	1.135714	1.227724
F	4.391532	-1.668704	-0.804616
F	4.985012	-1.362515	1.275563
O	2.445287	-0.528101	0.716402
N	-0.844956	-2.242929	0.361610
N	-0.453930	-2.522167	1.607364
N	-2.617768	-3.026200	1.336954
C	0.284865	-0.132797	-0.322945
C	0.042919	-1.626216	-0.593014
C	1.182151	0.131357	0.885180
C	-1.027201	0.602993	-0.215835
C	-1.701462	1.073996	-1.342693
C	-1.657626	0.793872	1.012500
C	3.501567	0.182027	0.323271
C	-2.926727	1.716370	-1.263198
C	-2.881930	1.430551	1.126614
C	-2.137845	-2.540338	0.217152
C	-3.506716	1.889837	-0.018853
C	4.708335	-0.730588	0.114327
C	-1.548608	-2.989635	2.153896
H	0.814648	0.237740	-1.202279
H	-0.406781	-1.748135	-1.577490
H	0.983651	-2.175200	-0.604620
H	1.304345	1.206491	1.030729
H	0.774101	-0.280145	1.805298
H	-1.193127	0.441264	1.923600
H	-3.417223	2.073105	-2.158083
H	-3.336120	1.559000	2.099121
H	-2.674081	-2.397712	-0.708327
H	5.585781	-0.173966	-0.218358
H	-1.573712	-3.323433	3.179727

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	1.734524
Cl2	C21	1.727782
F3	C17	1.359366
F4	C17	1.357166
F5	C22	1.350882
F6	C22	1.350685
O7	C13	1.434881
O7	C17	1.332127
N8	C12	1.442208
N8	N9	1.335207
N8	C20	1.334497
N9	C23	1.309788
N10	C23	1.346044
N10	C20	1.311619
C11	C12	1.536807
C11	C13	1.527896
C11	C14	1.508104
C11	H24	1.091419
C12	H26	1.089263
C12	H25	1.089168
C13	H27	1.091801
C13	H28	1.087408
C14	C15	1.395092
C14	C16	1.393800
C15	C18	1.385727
C16	C19	1.384667
C16	H29	1.081755
C17	C22	1.527355
C18	C21	1.383789
C18	H30	1.081048
C19	C21	1.383256
C19	H31	1.080998
C20	H32	1.079075
C22	H33	1.091063
C23	H34	1.079065

Solvation input


CPCM Dielectric	-0.02582490Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44139725	Eh
Nuclear Repulsion	2338.80625107	Eh
Electronic Energy	-4400.24764833	Eh
One Electron Energy	-7489.41500672	Eh
Two Electron Energy	3089.16735839	Eh
Potential Energy	-4117.29375559	Eh
Kinetic Energy	2055.85235834	Eh
Virial Ratio	2.00271860
Dispersion correction	-0.019337094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.94390	10.41615	0.47224
y	-7.95347	8.86146	0.90799
z	6.35116	-7.11025	-0.75909
μ [Debye]			3.23886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44139725	Eh
Final Single Point Energy	-2061.46073435
CPCM Dielectric	-0.0258249	Eh
Nuclear Repulsion	2338.80625107	Eh
Dispersion correction	-0.019337094	Eh

Report data

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