tetraconazole_CONF129_water

Title:	tetraconazole_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206021
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_CONF129_water
Cl	-1.586608	0.793172	-3.080886
Cl	-3.014857	3.407466	1.354927
F	2.600075	-0.176234	1.545847
F	3.917464	-1.322617	0.280970
F	4.854718	1.146388	0.912862
F	3.088722	2.076674	0.026938
O	2.109774	-0.371503	-0.625261
N	-1.576979	-2.752224	-0.138994
N	-0.899347	-3.446351	0.779618
N	-2.906102	-2.840725	1.579243
C	-0.039878	-1.145103	-1.258469
C	-0.979272	-2.352732	-1.389705
C	1.261424	-1.528323	-0.573412
C	-0.752224	0.015965	-0.610880
C	-1.489692	0.934743	-1.354446
C	-0.767945	0.177172	0.772767
C	3.083236	-0.251849	0.279191
C	-2.187035	1.980339	-0.768673
C	-1.458967	1.204037	1.391332
C	-2.758447	-2.388727	0.357596
C	-2.158466	2.105498	0.608471
C	3.901361	0.999140	-0.034497
C	-1.738073	-3.474064	1.783849
H	0.220435	-0.880439	-2.285871
H	-1.789941	-2.110855	-2.074977
H	-0.448035	-3.205393	-1.810465
H	1.113045	-1.867932	0.451513
H	1.728770	-2.343997	-1.128276
H	-0.234730	-0.517901	1.407245
H	-2.741253	2.679931	-1.378264
H	-1.447249	1.294152	2.468335
H	-3.477238	-1.814487	-0.204333
H	4.368293	0.946241	-1.017872
H	-1.496672	-3.980916	2.704315

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	1.734944
Cl2	C21	1.727924
F3	C17	1.357785
F4	C17	1.357381
F5	C22	1.352058
F6	C22	1.351013
O7	C13	1.435485
O7	C17	1.334158
N8	C12	1.442611
N8	N9	1.335981
N8	C20	1.332141
N9	C23	1.308705
N10	C23	1.344349
N10	C20	1.310925
C11	C12	1.535595
C11	C13	1.519720
C11	C14	1.508273
C11	H24	1.092412
C12	H26	1.089166
C12	H25	1.088709
C13	H28	1.091609
C13	H27	1.089872
C14	C15	1.393163
C14	C16	1.393095
C15	C18	1.386610
C16	C19	1.383686
C16	H29	1.081669
C17	C22	1.527319
C18	C21	1.383115
C18	H30	1.080827
C19	C21	1.383764
C19	H31	1.080830
C20	H32	1.078043
C22	H33	1.089885
C23	H34	1.078161

Solvation input


CPCM Dielectric	-0.03106143Eh
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	-2061.43325355	Eh
Nuclear Repulsion	2377.39859794	Eh
Electronic Energy	-4438.83185149	Eh
One Electron Energy	-7566.73892010	Eh
Two Electron Energy	3127.90706861	Eh
Potential Energy	-4117.32111839	Eh
Kinetic Energy	2055.88786484	Eh
Virial Ratio	2.00269732
Dispersion correction	-0.019753826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.08724	11.17326	0.08601
y	-18.28311	17.51945	-0.76365
z	-2.93506	0.74848	-2.18657
μ [Debye]			5.89109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43325355	Eh
Final Single Point Energy	-2061.45300738
CPCM Dielectric	-0.03106143	Eh
Nuclear Repulsion	2377.39859794	Eh
Dispersion correction	-0.019753826	Eh

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