tetraconazole_CONF6_water

Title:	tetraconazole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433100
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_CONF6_water
Cl	-1.138806	0.575683	-2.905297
Cl	-3.226317	3.267435	1.212272
F	4.217113	-1.045697	-0.364134
F	2.910485	0.181008	-1.564387
F	4.300659	0.914842	1.570140
F	2.970681	2.151990	0.357006
O	2.228558	-0.464855	0.470163
N	-1.560496	-2.675947	-0.035771
N	-1.185690	-3.209918	1.130972
N	-3.324183	-2.535615	1.229367
C	0.276638	-1.197003	-0.835157
C	-0.625840	-2.416119	-1.103025
C	1.437512	-1.593128	0.071544
C	-0.546483	-0.042411	-0.323541
C	-1.250201	0.794305	-1.187499
C	-0.716796	0.184219	1.040736
C	3.262013	-0.083056	-0.278803
C	-2.072529	1.814764	-0.734733
C	-1.532853	1.190070	1.527095
C	-2.825873	-2.264735	0.047724
C	-2.203658	2.001831	0.629159
C	3.902400	1.175457	0.304939
C	-2.275150	-3.105714	1.848940
H	0.691860	-0.937016	-1.809377
H	-1.210251	-2.247515	-2.005634
H	-0.025932	-3.308987	-1.276678
H	1.095316	-2.039611	1.002820
H	2.044467	-2.346033	-0.435107
H	-0.210346	-0.441636	1.762544
H	-2.600973	2.445598	-1.435577
H	-1.639846	1.333333	2.593099
H	-3.345562	-1.796201	-0.773535
H	4.755220	1.512429	-0.285567
H	-2.315666	-3.466451	2.864692

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	1.735233
Cl2	C21	1.728469
F3	C17	1.358740
F4	C17	1.358686
F5	C22	1.351763
F6	C22	1.350714
O7	C13	1.434451
O7	C17	1.332197
N8	C12	1.442263
N8	N9	1.336747
N8	C20	1.333134
N9	C23	1.308915
N10	C23	1.345122
N10	C20	1.310713
C11	C12	1.540280
C11	H24	1.090462
C11	C13	1.525336
C11	C14	1.507436
C12	H26	1.089614
C12	H25	1.088424
C13	H27	1.087989
C13	H28	1.091767
C14	C16	1.393420
C14	C15	1.393462
C15	C18	1.386563
C16	C19	1.383557
C16	H29	1.081292
C17	C22	1.527974
C18	C21	1.382892
C18	H30	1.080919
C19	C21	1.383916
C19	H31	1.080896
C20	H32	1.078919
C22	H33	1.090665
C23	H34	1.078668

Solvation input


CPCM Dielectric	-0.03052826Eh
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	-2061.43052561	Eh
Nuclear Repulsion	2399.80482357	Eh
Electronic Energy	-4461.23534918	Eh
One Electron Energy	-7611.83267166	Eh
Two Electron Energy	3150.59732248	Eh
Potential Energy	-4117.30691941	Eh
Kinetic Energy	2055.87639380	Eh
Virial Ratio	2.00270159
Dispersion correction	-0.020342060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12187	10.96699	0.84512
y	-17.83275	17.11022	-0.72253
z	2.56419	-4.02139	-1.45720
μ [Debye]			4.65899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43052561	Eh
Final Single Point Energy	-2061.45086767
CPCM Dielectric	-0.03052826	Eh
Nuclear Repulsion	2399.80482357	Eh
Dispersion correction	-0.020342060	Eh

Report data

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