tetraconazole_CONF85_water

Title:	tetraconazole_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433077
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_CONF85_water
Cl	-1.628982	0.084544	-2.935026
Cl	-2.692740	3.706281	0.844076
F	3.878790	0.517081	-1.349793
F	2.173361	1.584014	-0.571250
F	4.632364	-0.188182	1.188968
F	2.890153	0.849145	2.002142
O	2.329992	-0.616980	-0.212775
N	-1.240490	-2.734294	0.683277
N	-1.634672	-2.471793	1.930886
N	-3.357437	-3.228408	0.709328
C	0.116653	-1.359637	-0.843209
C	0.103461	-2.453760	0.225381
C	1.535659	-1.076277	-1.316387
C	-0.597207	-0.099946	-0.422636
C	-1.403675	0.621645	-1.300466
C	-0.447529	0.421220	0.860788
C	2.993734	0.533706	-0.319258
C	-2.054625	1.788080	-0.928512
C	-1.077148	1.585487	1.263603
C	-2.275452	-3.175219	-0.030084
C	-1.882935	2.257471	0.360854
C	3.761887	0.822314	0.969348
C	-2.903164	-2.789222	1.896596
H	-0.380912	-1.773429	-1.723576
H	0.533759	-3.363152	-0.194281
H	0.689404	-2.197595	1.104077
H	1.995444	-1.990548	-1.693357
H	1.513118	-0.355215	-2.134510
H	0.170760	-0.092767	1.582858
H	-2.681273	2.316138	-1.633456
H	-0.940377	1.957077	2.269243
H	-2.198653	-3.457667	-1.068533
H	4.302371	1.767992	0.921245
H	-3.529805	-2.697721	2.769705

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	1.735231
Cl2	C21	1.728681
F3	C17	1.358530
F4	C17	1.356340
F5	C22	1.351690
F6	C22	1.351778
O7	C13	1.435228
O7	C17	1.332655
N8	C20	1.332083
N8	N9	1.334472
N8	C12	1.447264
N9	C23	1.308055
N10	C23	1.344936
N10	C20	1.311583
C11	H24	1.092630
C11	C13	1.522422
C11	C12	1.529432
C11	C14	1.507746
C12	H25	1.090076
C12	H26	1.086764
C13	H27	1.090596
C13	H28	1.090763
C14	C15	1.393438
C14	C16	1.393268
C15	C18	1.386599
C16	C19	1.383545
C16	H29	1.080671
C17	C22	1.527697
C18	C21	1.382849
C18	H30	1.080962
C19	H31	1.080785
C19	C21	1.384128
C20	H32	1.078912
C22	H33	1.090295
C23	H34	1.078597

Solvation input


CPCM Dielectric	-0.03273087Eh
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	-2061.43034919	Eh
Nuclear Repulsion	2399.26480478	Eh
Electronic Energy	-4460.69515397	Eh
One Electron Energy	-7610.64569172	Eh
Two Electron Energy	3149.95053775	Eh
Potential Energy	-4117.31537723	Eh
Kinetic Energy	2055.88502804	Eh
Virial Ratio	2.00269729
Dispersion correction	-0.020092084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.31825	8.98635	1.66810
y	-17.12497	16.74433	-0.38063
z	1.84959	-3.03435	-1.18476
μ [Debye]			5.28980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43034919	Eh
Final Single Point Energy	-2061.45044127
CPCM Dielectric	-0.03273087	Eh
Nuclear Repulsion	2399.26480478	Eh
Dispersion correction	-0.020092084	Eh

Report data

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