tetraconazole_CONF71_water

Title:	tetraconazole_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433087
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_CONF71_water
Cl	-1.722445	0.076977	-2.580863
Cl	-4.787631	2.941249	0.719847
F	4.142940	1.445734	0.356112
F	3.646146	-0.141847	1.733899
F	5.086975	-0.410190	-1.450978
F	4.577310	-2.010580	-0.053703
O	2.652857	-0.096051	-0.264343
N	-0.948660	-2.191182	0.593543
N	-1.880489	-2.152390	1.548543
N	-2.630532	-3.293843	-0.231284
C	0.271867	-0.208435	-0.197618
C	0.289219	-1.451118	0.701401
C	1.483831	0.675370	0.058404
C	-0.993499	0.588865	-0.004411
C	-1.945426	0.765124	-1.005074
C	-1.269180	1.163001	1.235178
C	3.778316	0.140380	0.411563
C	-3.112664	1.486216	-0.796968
C	-2.421366	1.888225	1.476175
C	-1.413913	-2.861353	-0.459934
C	-3.336515	2.043154	0.448305
C	4.921742	-0.706704	-0.143123
C	-2.861088	-2.829458	1.009855
H	0.328642	-0.545207	-1.234084
H	1.112596	-2.107754	0.425354
H	0.415055	-1.187929	1.750518
H	1.449735	1.554832	-0.585572
H	1.507522	1.012771	1.096522
H	-0.567817	1.039182	2.050654
H	-3.832021	1.605877	-1.594676
H	-2.600455	2.319308	2.450873
H	-0.834697	-3.026789	-1.354393
H	5.855651	-0.535844	0.393340
H	-3.784943	-2.999199	1.540027

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	1.733891
Cl2	C21	1.728018
F3	C17	1.356457
F4	C17	1.358563
F5	C22	1.351187
F6	C22	1.351563
O7	C13	1.437316
O7	C17	1.333944
N8	N9	1.334854
N8	C20	1.332443
N8	C12	1.446262
N9	C23	1.307739
N10	C20	1.311293
N10	C23	1.345078
C11	C13	1.521682
C11	H24	1.091284
C11	C12	1.533883
C11	C14	1.508034
C12	H26	1.088921
C12	H25	1.088725
C13	H27	1.090560
C13	H28	1.091829
C14	C15	1.392321
C14	C16	1.393633
C15	C18	1.387705
C16	H29	1.082701
C16	C19	1.382592
C17	C22	1.527302
C18	C21	1.382387
C18	H30	1.080801
C19	H31	1.080713
C19	C21	1.384925
C20	H32	1.078386
C22	H33	1.090491
C23	H34	1.078611

Solvation input


CPCM Dielectric	-0.03212940Eh
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	-2061.43136276	Eh
Nuclear Repulsion	2323.82798385	Eh
Electronic Energy	-4385.25934661	Eh
One Electron Energy	-7459.32309580	Eh
Two Electron Energy	3074.06374919	Eh
Potential Energy	-4117.31343434	Eh
Kinetic Energy	2055.88207158	Eh
Virial Ratio	2.00269923
Dispersion correction	-0.019122968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.17143	9.95687	1.78544
y	-5.56895	6.56762	0.99867
z	6.53697	-5.90189	0.63508
μ [Debye]			5.44471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43136276	Eh
Final Single Point Energy	-2061.45048573
CPCM Dielectric	-0.0321294	Eh
Nuclear Repulsion	2323.82798385	Eh
Dispersion correction	-0.019122968	Eh

Report data

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