tetraconazole_CONF191_water

Title:	tetraconazole_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205997
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_CONF191_water
Cl	-1.731847	-0.280542	-2.596003
Cl	-4.806634	2.980271	0.297896
F	4.296025	1.457845	0.455035
F	3.378339	0.001855	1.759481
F	5.321203	-0.577193	-1.100960
F	4.365337	-2.040945	0.210677
O	2.767239	0.068960	-0.389500
N	-0.813489	-1.893409	0.797907
N	-1.048010	-2.780465	-0.171708
N	-2.885130	-2.486366	1.083722
C	0.373971	-0.047418	-0.290827
C	0.396555	-1.107629	0.821102
C	1.585236	0.872028	-0.218707
C	-0.901628	0.754107	-0.213172
C	-1.914849	0.679991	-1.166485
C	-1.144378	1.556282	0.901022
C	3.773177	0.206127	0.474939
C	-3.114979	1.361928	-1.022921
C	-2.328917	2.248838	1.074056
C	-1.918548	-1.717542	1.522140
C	-3.310086	2.139674	0.103243
C	4.883689	-0.793268	0.159410
C	-2.294997	-3.106081	0.045257
H	0.416246	-0.570397	-1.247293
H	1.243946	-1.779680	0.701600
H	0.470176	-0.648948	1.807151
H	1.554773	1.596159	-1.032538
H	1.612672	1.426550	0.720828
H	-0.394510	1.636742	1.678117
H	-3.884150	1.279381	-1.777919
H	-2.481513	2.855198	1.955428
H	-1.968311	-1.043574	2.362728
H	5.718501	-0.712932	0.856410
H	-2.802296	-3.833105	-0.569226

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	1.731945
Cl2	C21	1.727469
F3	C17	1.356674
F4	C17	1.359291
F5	C22	1.351532
F6	C22	1.352041
O7	C13	1.439173
O7	C17	1.333409
N8	C12	1.442981
N8	N9	1.334924
N8	C20	1.332891
N9	C23	1.306934
N10	C23	1.345627
N10	C20	1.310565
C11	C12	1.536536
C11	C13	1.522414
C11	C14	1.508518
C11	H24	1.090927
C12	H26	1.090000
C12	H25	1.088120
C13	H28	1.091317
C13	H27	1.089777
C14	C16	1.394217
C14	C15	1.393167
C15	C18	1.387790
C16	C19	1.383007
C16	H29	1.082891
C17	C22	1.526953
C18	C21	1.382462
C18	H30	1.080953
C19	C21	1.384589
C19	H31	1.080636
C20	H32	1.078563
C22	H33	1.090493
C23	H34	1.078659

Solvation input


CPCM Dielectric	-0.03450958Eh
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	-2061.43160212	Eh
Nuclear Repulsion	2342.35602764	Eh
Electronic Energy	-4403.78762976	Eh
One Electron Energy	-7496.47400279	Eh
Two Electron Energy	3092.68637303	Eh
Potential Energy	-4117.31711528	Eh
Kinetic Energy	2055.88551316	Eh
Virial Ratio	2.00269766
Dispersion correction	-0.019838892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82234	9.18669	1.36435
y	-2.51646	4.15735	1.64089
z	7.05170	-5.56455	1.48715
μ [Debye]			6.61141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43160212	Eh
Final Single Point Energy	-2061.45144101
CPCM Dielectric	-0.03450958	Eh
Nuclear Repulsion	2342.35602764	Eh
Dispersion correction	-0.019838892	Eh

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