tetraconazole_CONF382_water

Title:	tetraconazole_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433120
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_CONF382_water
Cl	-1.437612	0.036176	-2.328833
Cl	-2.944830	3.435513	1.501739
F	3.621256	0.391326	1.225054
F	4.323084	-0.864204	-0.381192
F	5.069722	1.717163	-0.640615
F	2.988958	2.373684	-0.568327
O	2.180016	-0.226848	-0.368104
N	-1.828973	-2.860239	0.189565
N	-2.795362	-2.636527	1.083591
N	-3.677713	-3.094758	-0.928196
C	0.176539	-1.464440	-0.118905
C	-0.428783	-2.720046	0.515143
C	1.637607	-1.376590	0.288998
C	-0.603970	-0.228847	0.253629
C	-1.356175	0.502731	-0.660204
C	-0.619639	0.210201	1.575399
C	3.438553	0.124497	-0.092861
C	-2.079434	1.628640	-0.291381
C	-1.328716	1.326672	1.977953
C	-2.369391	-3.119435	-1.000333
C	-2.053663	2.030910	1.030621
C	3.799185	1.354031	-0.925659
C	-3.878185	-2.793183	0.367027
H	0.155969	-1.599819	-1.201438
H	0.104879	-3.604382	0.167233
H	-0.350842	-2.697075	1.600488
H	1.742394	-1.291705	1.372829
H	2.158763	-2.280610	-0.033089
H	-0.062535	-0.336184	2.326404
H	-2.650133	2.178627	-1.026431
H	-1.315143	1.638125	3.012781
H	-1.780746	-3.337857	-1.876953
H	3.703883	1.164513	-1.994997
H	-4.859521	-2.689998	0.802627

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	1.734540
Cl2	C21	1.728884
F3	C17	1.357011
F4	C17	1.357593
F5	C22	1.351806
F6	C22	1.350498
O7	C17	1.335334
O7	C13	1.431048
N8	C12	1.444364
N8	C20	1.332326
N8	N9	1.335379
N9	C23	1.307865
N10	C20	1.310542
N10	C23	1.344894
C11	C12	1.531332
C11	H24	1.091159
C11	C13	1.519481
C11	C14	1.508200
C12	H25	1.089902
C12	H26	1.088382
C13	H27	1.092188
C13	H28	1.092060
C14	C15	1.391442
C14	C16	1.392869
C15	C18	1.388094
C16	C19	1.382515
C16	H29	1.083010
C17	C22	1.528189
C18	C21	1.382091
C18	H30	1.080963
C19	H31	1.080766
C19	C21	1.385257
C20	H32	1.078273
C22	H33	1.090176
C23	H34	1.078617

Solvation input


CPCM Dielectric	-0.03732155Eh
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	-2061.43263011	Eh
Nuclear Repulsion	2355.45721989	Eh
Electronic Energy	-4416.88985001	Eh
One Electron Energy	-7522.87784070	Eh
Two Electron Energy	3105.98799069	Eh
Potential Energy	-4117.31849357	Eh
Kinetic Energy	2055.88586346	Eh
Virial Ratio	2.00269799
Dispersion correction	-0.018905566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.87433	13.26628	1.39195
y	-20.12983	18.59396	-1.53586
z	4.38976	-4.52377	-0.13401
μ [Debye]			5.27959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43263011	Eh
Final Single Point Energy	-2061.45153568
CPCM Dielectric	-0.03732155	Eh
Nuclear Repulsion	2355.45721989	Eh
Dispersion correction	-0.018905566	Eh

Report data

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