tetraconazole_CONF37_water

Title:	tetraconazole_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205925
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_CONF37_water
Cl	-1.427970	0.800406	-2.967472
Cl	-5.033388	2.526026	0.581410
F	3.946977	1.352495	0.507033
F	3.673701	-0.214483	1.965771
F	4.941276	-0.493750	-1.292756
F	4.700898	-2.058063	0.213290
O	2.573190	-0.338760	0.024548
N	-0.874953	-2.112544	0.138661
N	-0.508749	-2.364675	1.398273
N	-2.722199	-2.649288	1.154153
C	0.300967	-0.043645	-0.569959
C	0.031698	-1.539282	-0.826323
C	1.336305	0.199359	0.519076
C	-0.997204	0.667892	-0.285674
C	-1.864740	1.050104	-1.307791
C	-1.432728	0.889479	1.019127
C	3.705520	0.021388	0.629907
C	-3.101124	1.625194	-1.059015
C	-2.661950	1.459405	1.302651
C	-2.193443	-2.266465	0.017598
C	-3.488920	1.821832	0.254671
C	4.894050	-0.732098	0.036805
C	-1.645661	-2.685699	1.960570
H	0.727465	0.353148	-1.494370
H	-0.422412	-1.670623	-1.807438
H	0.957874	-2.111817	-0.829065
H	1.425326	1.272294	0.702073
H	1.080808	-0.296746	1.455903
H	-0.809560	0.605358	1.855610
H	-3.747709	1.910078	-1.876983
H	-2.964101	1.610220	2.329227
H	-2.719157	-2.112411	-0.912222
H	5.837490	-0.435121	0.496225
H	-1.697960	-2.966781	3.000646

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	1.734260
Cl2	C21	1.728592
F3	C17	1.358398
F4	C17	1.356901
F5	C22	1.351581
F6	C22	1.351532
O7	C13	1.436668
O7	C17	1.333543
N8	C12	1.442858
N8	N9	1.335776
N8	C20	1.332953
N9	C23	1.308359
N10	C23	1.345574
N10	C20	1.310684
C11	C12	1.541155
C11	C13	1.522161
C11	C14	1.507432
C11	H24	1.092649
C12	H25	1.089061
C12	H26	1.088855
C13	H27	1.092063
C13	H28	1.090433
C14	C15	1.394069
C14	C16	1.393301
C15	C18	1.386096
C16	C19	1.384265
C16	H29	1.081095
C17	C22	1.527126
C18	C21	1.383771
C18	H30	1.080881
C19	C21	1.383291
C19	H31	1.080694
C20	H32	1.079200
C22	H33	1.090569
C23	H34	1.078657

Solvation input


CPCM Dielectric	-0.02838408Eh
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	-2061.43118343	Eh
Nuclear Repulsion	2335.84990610	Eh
Electronic Energy	-4397.28108953	Eh
One Electron Energy	-7483.52529988	Eh
Two Electron Energy	3086.24421035	Eh
Potential Energy	-4117.30382165	Eh
Kinetic Energy	2055.87263822	Eh
Virial Ratio	2.00270374
Dispersion correction	-0.019461456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.43811	10.13884	0.70072
y	-6.67168	7.42893	0.75725
z	4.63157	-5.05355	-0.42198
μ [Debye]			2.83329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43118343	Eh
Final Single Point Energy	-2061.45064489
CPCM Dielectric	-0.02838408	Eh
Nuclear Repulsion	2335.8499061	Eh
Dispersion correction	-0.019461456	Eh

Report data

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