tetraconazole_CONF769_water

Title:	tetraconazole_CONF769_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205850
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_CONF769_water
Cl	-1.065461	-0.384993	-2.066329
Cl	-3.198561	3.617769	0.746322
F	3.403009	-0.916958	-0.679290
F	1.974809	0.658760	-1.039814
F	4.519438	1.485836	-1.278373
F	4.985642	0.803680	0.743070
O	2.376060	0.030951	1.070035
N	-1.641665	-2.766789	0.404910
N	-1.581074	-3.534370	-0.685687
N	-3.644742	-2.688226	-0.434149
C	0.317883	-1.278578	0.568886
C	-0.465178	-2.452097	1.176001
C	1.617847	-1.147881	1.357914
C	-0.526045	-0.029787	0.578531
C	-1.201363	0.434911	-0.547392
C	-0.724649	0.674203	1.764235
C	2.900648	0.220688	-0.147610
C	-2.021254	1.553534	-0.510898
C	-1.538055	1.791012	1.836952
C	-2.868162	-2.259859	0.530654
C	-2.178506	2.223723	0.688023
C	3.998349	1.279633	-0.048217
C	-2.800673	-3.455036	-1.148506
H	0.561970	-1.556255	-0.457282
H	0.156703	-3.345183	1.221015
H	-0.780239	-2.220421	2.193362
H	1.427009	-1.077499	2.427820
H	2.228133	-2.039491	1.203931
H	-0.239351	0.342828	2.673350
H	-2.527910	1.889977	-1.404564
H	-1.666763	2.311185	2.775510
H	-3.154746	-1.611889	1.344193
H	3.626156	2.221426	0.354795
H	-3.100010	-3.984660	-2.039143

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	1.731439
Cl2	C21	1.728374
F3	C17	1.352512
F4	C17	1.358349
F5	C22	1.351790
F6	C22	1.351819
O7	C13	1.430876
O7	C17	1.339348
N8	C12	1.441435
N8	N9	1.335011
N8	C20	1.333073
N9	C23	1.306873
N10	C23	1.345643
N10	C20	1.310504
C11	C12	1.535878
C11	C13	1.526287
C11	C14	1.507245
C11	H24	1.090735
C12	H26	1.089936
C12	H25	1.089204
C13	H28	1.091388
C13	H27	1.089069
C14	C16	1.393176
C14	C15	1.392732
C15	C18	1.387397
C16	C19	1.383539
C16	H29	1.082503
C17	C22	1.528460
C18	C21	1.382495
C18	H30	1.080987
C19	C21	1.384722
C19	H31	1.080758
C20	H32	1.078815
C22	H33	1.089918
C23	H34	1.078582

Solvation input


CPCM Dielectric	-0.03665675Eh
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	-2061.43091959	Eh
Nuclear Repulsion	2407.19224559	Eh
Electronic Energy	-4468.62316518	Eh
One Electron Energy	-7626.44367978	Eh
Two Electron Energy	3157.82051461	Eh
Potential Energy	-4117.31859889	Eh
Kinetic Energy	2055.88767930	Eh
Virial Ratio	2.00269628
Dispersion correction	-0.020366722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.36579	11.90540	0.53961
y	-14.66520	14.80100	0.13580
z	13.51729	-10.71715	2.80013
μ [Debye]			7.25654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43091959	Eh
Final Single Point Energy	-2061.45128631
CPCM Dielectric	-0.03665675	Eh
Nuclear Repulsion	2407.19224559	Eh
Dispersion correction	-0.020366722	Eh

Report data

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