tetraconazole_CONF177_water

Title:	tetraconazole_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433168
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_CONF177_water
Cl	-0.809905	0.331441	-2.503101
Cl	-4.906561	2.870716	-0.205062
F	2.938451	-0.031434	-1.382773
F	4.037800	1.532600	-0.382496
F	4.177661	-1.925912	0.180954
F	5.316939	-0.347476	1.173513
O	2.673717	0.245367	0.823049
N	-0.862041	-2.120973	1.137873
N	-0.830657	-2.924402	0.072956
N	-2.826998	-3.048241	1.090639
C	0.304888	-0.111616	0.359628
C	0.219896	-1.209476	1.423035
C	1.401388	0.897800	0.688335
C	-0.998050	0.630166	0.197027
C	-1.577831	0.871070	-1.046761
C	-1.667612	1.132299	1.311377
C	3.527997	0.287030	-0.202827
C	-2.776501	1.555349	-1.183757
C	-2.862317	1.822461	1.209559
C	-2.057921	-2.193691	1.720761
C	-3.410096	2.021874	-0.046292
C	4.685251	-0.682493	0.026972
C	-2.023595	-3.459576	0.093272
H	0.552650	-0.596847	-0.584303
H	1.150051	-1.774289	1.457646
H	0.055868	-0.802820	2.420492
H	1.430276	1.684927	-0.067443
H	1.213803	1.377938	1.649181
H	-1.250089	0.985273	2.299503
H	-3.203404	1.720864	-2.162808
H	-3.353591	2.194321	2.097323
H	-2.316629	-1.630284	2.603064
H	5.395739	-0.675505	-0.800281
H	-2.327264	-4.184691	-0.645188

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	1.732581
Cl2	C21	1.727758
F3	C17	1.356929
F4	C17	1.357801
F5	C22	1.351832
F6	C22	1.351230
O7	C13	1.436189
O7	C17	1.335647
N8	C20	1.332357
N8	N9	1.334366
N8	C12	1.443167
N9	C23	1.307641
N10	C20	1.311026
N10	C23	1.345137
C11	C13	1.526198
C11	H24	1.089881
C11	C12	1.530802
C11	C14	1.508087
C12	H25	1.088761
C12	H26	1.089585
C13	H27	1.091606
C13	H28	1.090388
C14	C15	1.393266
C14	C16	1.393638
C15	C18	1.387017
C16	C19	1.383478
C16	H29	1.082744
C17	C22	1.527095
C18	H30	1.080825
C18	C21	1.383082
C19	H31	1.080627
C19	C21	1.384554
C20	H32	1.078339
C22	H33	1.090500
C23	H34	1.078578

Solvation input


CPCM Dielectric	-0.03458130Eh
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	-2061.43204907	Eh
Nuclear Repulsion	2343.02861203	Eh
Electronic Energy	-4404.46066110	Eh
One Electron Energy	-7498.08603387	Eh
Two Electron Energy	3093.62537277	Eh
Potential Energy	-4117.31556496	Eh
Kinetic Energy	2055.88351589	Eh
Virial Ratio	2.00269886
Dispersion correction	-0.019059355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.06365	10.83322	0.76958
y	-5.28801	6.71853	1.43052
z	11.74777	-10.54127	1.20650
μ [Debye]			5.14316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43204907	Eh
Final Single Point Energy	-2061.45110842
CPCM Dielectric	-0.0345813	Eh
Nuclear Repulsion	2343.02861203	Eh
Dispersion correction	-0.019059355	Eh

Report data

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