tetraconazole_CONF81_water

Title:	tetraconazole_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433081
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_CONF81_water
Cl	-1.091423	0.722784	-2.873839
Cl	-3.328956	3.350676	1.206358
F	4.232123	-1.124022	0.044923
F	3.158739	-0.058379	-1.494396
F	4.193367	1.124098	1.642936
F	3.111979	2.199625	0.077699
O	2.194944	-0.335911	0.507069
N	-1.552798	-2.614232	-0.037632
N	-1.164819	-3.229409	1.083534
N	-3.306197	-2.577347	1.247736
C	0.257535	-1.075378	-0.781898
C	-0.631391	-2.290519	-1.099321
C	1.391660	-1.472944	0.154025
C	-0.588006	0.068758	-0.282283
C	-1.265163	0.914922	-1.158614
C	-0.806859	0.274407	1.078053
C	3.334436	-0.120860	-0.147877
C	-2.106679	1.925982	-0.719928
C	-1.642351	1.271337	1.550862
C	-2.820062	-2.218756	0.084539
C	-2.284176	2.093902	0.641358
C	3.976788	1.187511	0.309635
C	-2.248406	-3.184465	1.815790
H	0.705666	-0.799365	-1.737502
H	-1.224635	-2.086301	-1.988968
H	-0.021933	-3.166669	-1.318887
H	1.031806	-1.881773	1.095735
H	1.987146	-2.255832	-0.319624
H	-0.321746	-0.359577	1.808060
H	-2.613711	2.565051	-1.429180
H	-1.785865	1.399649	2.614309
H	-3.349570	-1.696433	-0.697411
H	4.918067	1.383333	-0.204556
H	-2.278426	-3.619118	2.802838

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	1.734676
Cl2	C21	1.729240
F3	C17	1.359907
F4	C17	1.359370
F5	C22	1.352264
F6	C22	1.351319
O7	C17	1.331782
O7	C13	1.436227
N8	C12	1.442555
N8	N9	1.336407
N8	C20	1.333149
N9	C23	1.308579
N10	C23	1.345437
N10	C20	1.310703
C11	C12	1.538673
C11	H24	1.090955
C11	C13	1.523237
C11	C14	1.507847
C12	H26	1.089627
C12	H25	1.088630
C13	H27	1.087867
C13	H28	1.091724
C14	C16	1.393091
C14	C15	1.393733
C15	C18	1.386664
C16	C19	1.384003
C16	H29	1.081749
C17	C22	1.527668
C18	C21	1.383041
C18	H30	1.080985
C19	C21	1.384106
C19	H31	1.080731
C20	H32	1.079188
C22	H33	1.090296
C23	H34	1.078929

Solvation input


CPCM Dielectric	-0.03035054Eh
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	-2061.43112453	Eh
Nuclear Repulsion	2386.65756498	Eh
Electronic Energy	-4448.08868951	Eh
One Electron Energy	-7585.46250141	Eh
Two Electron Energy	3137.37381189	Eh
Potential Energy	-4117.30010223	Eh
Kinetic Energy	2055.86897770	Eh
Virial Ratio	2.00270550
Dispersion correction	-0.020016754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.50797	11.32806	0.82009
y	-17.57849	16.90434	-0.67416
z	2.54793	-3.92592	-1.37799
μ [Debye]			4.42149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43112453	Eh
Final Single Point Energy	-2061.45114129
CPCM Dielectric	-0.03035054	Eh
Nuclear Repulsion	2386.65756498	Eh
Dispersion correction	-0.020016754	Eh

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