tetraconazole_CONF632_water

Title:	tetraconazole_CONF632_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205868
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_CONF632_water
Cl	-0.440802	0.514213	-2.620709
Cl	-1.484580	4.837856	0.329425
F	1.735218	0.838243	1.303697
F	3.104774	-0.825279	1.375971
F	4.140792	1.352487	0.168312
F	2.494654	1.403286	-1.265610
O	1.456019	-0.859873	-0.127535
N	-1.939447	-3.322090	0.530801
N	-1.900663	-3.943790	-0.649295
N	-1.587380	-5.409370	1.021646
C	-0.915104	-1.154340	-0.036490
C	-2.079428	-1.887240	0.632502
C	0.418614	-1.530613	0.601959
C	-1.106332	0.340388	0.015728
C	-0.877464	1.170531	-1.078938
C	-1.452285	0.961471	1.213753
C	2.332694	-0.096382	0.526345
C	-0.990085	2.550800	-0.996063
C	-1.579591	2.333602	1.329473
C	-1.744469	-4.203193	1.510670
C	-1.342755	3.118498	0.214116
C	3.243107	0.586461	-0.493185
C	-1.691939	-5.187171	-0.300485
H	-0.890658	-1.479676	-1.077563
H	-2.154906	-1.658717	1.694469
H	-3.017478	-1.588261	0.166531
H	0.427570	-1.271328	1.663038
H	0.609148	-2.601194	0.518468
H	-1.618438	0.363942	2.100778
H	-0.805011	3.168307	-1.863733
H	-1.851354	2.777830	2.276484
H	-1.730150	-3.924897	2.552752
H	3.769410	-0.132952	-1.120594
H	-1.612454	-5.971545	-1.036538

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	1.731613
Cl2	C21	1.729047
F3	C17	1.354540
F4	C17	1.359876
F5	C22	1.352853
F6	C22	1.350565
O7	C13	1.434665
O7	C17	1.333805
N8	C12	1.445245
N8	N9	1.334407
N8	C20	1.332104
N9	C23	1.308140
N10	C23	1.344744
N10	C20	1.310986
C11	C12	1.529818
C11	C13	1.525779
C11	C14	1.507815
C11	H24	1.090997
C12	H26	1.089245
C12	H25	1.088896
C13	H27	1.092336
C13	H28	1.090604
C14	C16	1.393087
C14	C15	1.392771
C15	C18	1.387334
C16	C19	1.382874
C16	H29	1.082341
C17	C22	1.527929
C18	C21	1.382458
C18	H30	1.080934
C19	C21	1.384259
C19	H31	1.080751
C20	H32	1.078698
C22	H33	1.090042
C23	H34	1.078580

Solvation input


CPCM Dielectric	-0.03502197Eh
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	-2061.43069857	Eh
Nuclear Repulsion	2390.35708569	Eh
Electronic Energy	-4451.78778426	Eh
One Electron Energy	-7592.73042084	Eh
Two Electron Energy	3140.94263658	Eh
Potential Energy	-4117.31897190	Eh
Kinetic Energy	2055.88827333	Eh
Virial Ratio	2.00269588
Dispersion correction	-0.019307547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32437	15.54416	-0.78020
y	-21.41636	21.17280	-0.24356
z	7.09064	-5.93522	1.15542
μ [Debye]			3.59736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43069857	Eh
Final Single Point Energy	-2061.45000612
CPCM Dielectric	-0.03502197	Eh
Nuclear Repulsion	2390.35708569	Eh
Dispersion correction	-0.019307547	Eh

Report data

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