tetraconazole_CONF193_water

Title:	tetraconazole_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205996
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_CONF193_water
Cl	-1.268529	0.124986	-2.977002
Cl	-2.339500	3.686253	0.859505
F	3.876305	0.217426	-1.210641
F	2.071689	1.290433	-0.720734
F	2.529423	0.873620	1.964083
F	4.146524	1.883530	0.899776
O	2.248605	-0.861889	-0.133122
N	-1.388126	-2.915854	0.711741
N	-2.383511	-3.182426	-0.134560
N	-3.163048	-3.002488	1.962228
C	0.045238	-1.600141	-0.799682
C	-0.035527	-2.704845	0.252983
C	1.489972	-1.387744	-1.233551
C	-0.586862	-0.298769	-0.378513
C	-1.189600	0.556383	-1.298739
C	-0.534352	0.141320	0.941153
C	2.886622	0.301313	-0.282427
C	-1.732933	1.778712	-0.936861
C	-1.065962	1.355887	1.338387
C	-1.867111	-2.802870	1.949026
C	-1.665608	2.164991	0.389907
C	3.513009	0.698993	1.053469
C	-3.420292	-3.228271	0.661791
H	-0.467542	-1.976786	-1.687027
H	0.342185	-3.630172	-0.182600
H	0.573097	-2.497917	1.131496
H	1.944197	-2.337342	-1.518994
H	1.526444	-0.732403	-2.104308
H	-0.060529	-0.468655	1.697338
H	-2.197359	2.414346	-1.677610
H	-1.007638	1.661365	2.373379
H	-1.243159	-2.588624	2.802134
H	4.218107	-0.049797	1.414430
H	-4.409793	-3.435021	0.285875

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	1.734618
Cl2	C21	1.728841
F3	C17	1.359445
F4	C17	1.354469
F5	C22	1.351723
F6	C22	1.352069
O7	C13	1.436312
O7	C17	1.335064
N8	C12	1.443782
N8	N9	1.333446
N8	C20	1.331565
N9	C23	1.308125
N10	C23	1.344726
N10	C20	1.311287
C11	C12	1.528070
C11	C13	1.523355
C11	C14	1.506819
C11	H24	1.091873
C12	H25	1.090243
C12	H26	1.088590
C13	H27	1.090658
C13	H28	1.090422
C14	C15	1.393339
C14	C16	1.392104
C15	C18	1.385733
C16	C19	1.384044
C16	H29	1.080923
C17	C22	1.528113
C18	C21	1.383495
C18	H30	1.080940
C19	C21	1.383416
C19	H31	1.080707
C20	H32	1.078430
C22	H33	1.090019
C23	H34	1.078504

Solvation input


CPCM Dielectric	-0.03472668Eh
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	-2061.43266021	Eh
Nuclear Repulsion	2417.37074358	Eh
Electronic Energy	-4478.80340380	Eh
One Electron Energy	-7646.85673199	Eh
Two Electron Energy	3168.05332820	Eh
Potential Energy	-4117.32222580	Eh
Kinetic Energy	2055.88956558	Eh
Virial Ratio	2.00269620
Dispersion correction	-0.020285790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59194	9.58311	1.99117
y	-21.93595	20.35332	-1.58262
z	4.38315	-4.15199	0.23116
μ [Debye]			6.49174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43266021	Eh
Final Single Point Energy	-2061.452946
CPCM Dielectric	-0.03472668	Eh
Nuclear Repulsion	2417.37074358	Eh
Dispersion correction	-0.020285790	Eh

Report data

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