tetraconazole_CONF91_water

Title:	tetraconazole_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433074
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_CONF91_water
Cl	-0.933105	0.914644	-2.845314
Cl	-3.377726	3.420153	1.190718
F	4.087107	-1.281317	0.244094
F	3.155156	-0.328099	-1.453026
F	4.028587	1.121018	1.619826
F	3.134959	2.072228	-0.132023
O	2.064378	-0.374137	0.500660
N	-1.606750	-2.727099	-0.014954
N	-1.117122	-3.486883	0.970233
N	-3.217762	-2.854765	1.440123
C	0.119630	-1.091652	-0.760968
C	-0.785637	-2.281669	-1.114874
C	1.230851	-1.503937	0.194591
C	-0.708019	0.068499	-0.268843
C	-1.250039	1.010154	-1.141992
C	-1.041030	0.201661	1.077648
C	3.248526	-0.267099	-0.098393
C	-2.065955	2.044703	-0.711006
C	-1.857244	1.218603	1.541709
C	-2.848755	-2.347809	0.288987
C	-2.360713	2.137347	0.637359
C	3.921898	1.051937	0.274023
C	-2.117576	-3.535569	1.811591
H	0.593456	-0.818748	-1.705087
H	-1.452973	-1.999451	-1.928020
H	-0.190284	-3.123044	-1.467135
H	0.856424	-1.861241	1.151074
H	1.802644	-2.323432	-0.245127
H	-0.661763	-0.506634	1.803105
H	-2.463104	2.760467	-1.416951
H	-2.093941	1.286915	2.594035
H	-3.447153	-1.726357	-0.358540
H	4.910198	1.147236	-0.177112
H	-2.053654	-4.094843	2.731612

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	1.735187
Cl2	C21	1.728037
F3	C17	1.359836
F4	C17	1.359217
F5	C22	1.351792
F6	C22	1.350977
O7	C17	1.331363
O7	C13	1.436974
N8	C12	1.443073
N8	N9	1.337012
N8	C20	1.333723
N9	C23	1.308114
N10	C23	1.346065
N10	C20	1.310834
C11	C12	1.536521
C11	C13	1.522460
C11	H24	1.091031
C11	C14	1.507694
C12	H26	1.089241
C12	H25	1.089124
C13	H27	1.087530
C13	H28	1.091729
C14	C16	1.393437
C14	C15	1.393876
C15	C18	1.386275
C16	C19	1.384099
C16	H29	1.082503
C17	C22	1.527082
C18	C21	1.383312
C18	H30	1.080927
C19	C21	1.383987
C19	H31	1.080778
C20	H32	1.078691
C22	H33	1.090569
C23	H34	1.078569

Solvation input


CPCM Dielectric	-0.03044680Eh
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	-2061.43177133	Eh
Nuclear Repulsion	2376.98030279	Eh
Electronic Energy	-4438.41207412	Eh
One Electron Energy	-7566.02552908	Eh
Two Electron Energy	3127.61345496	Eh
Potential Energy	-4117.30538739	Eh
Kinetic Energy	2055.87361606	Eh
Virial Ratio	2.00270355
Dispersion correction	-0.019700842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37830	11.95584	0.57754
y	-17.90245	17.32758	-0.57487
z	2.79810	-4.10731	-1.30921
μ [Debye]			3.91969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43177133	Eh
Final Single Point Energy	-2061.45147217
CPCM Dielectric	-0.0304468	Eh
Nuclear Repulsion	2376.98030279	Eh
Dispersion correction	-0.019700842	Eh

Report data

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