tetraconazole_CONF391_water

Title:	tetraconazole_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433119
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_CONF391_water
Cl	-1.830546	0.302263	-2.889606
Cl	-3.206253	3.607247	1.075738
F	3.749914	-1.437034	-0.067973
F	4.050197	0.301168	-1.312642
F	3.299860	0.133814	2.109919
F	3.536251	1.929991	0.886725
O	2.071634	0.011510	-0.325736
N	-1.058480	-2.680584	0.662591
N	-1.966357	-3.221819	-0.149359
N	-2.775481	-3.063027	1.937807
C	0.029557	-1.099938	-0.875428
C	0.210491	-2.204203	0.165854
C	1.380511	-0.640489	-1.400819
C	-0.793134	0.066899	-0.386074
C	-1.660070	0.762316	-1.226844
C	-0.687993	0.531270	0.923339
C	3.388966	-0.135391	-0.211661
C	-2.406366	1.848471	-0.794878
C	-1.419073	1.610206	1.388465
C	-1.556264	-2.583506	1.893376
C	-2.278770	2.259106	0.519548
C	3.899435	0.633541	1.005443
C	-2.970055	-3.435530	0.661824
H	-0.470595	-1.555744	-1.732036
H	0.745708	-3.038011	-0.288941
H	0.795505	-1.883023	1.026013
H	1.938185	-1.498057	-1.782475
H	1.251612	0.068945	-2.219138
H	-0.010292	0.051759	1.615903
H	-3.071561	2.362047	-1.474642
H	-1.311630	1.936684	2.413002
H	-0.998771	-2.178382	2.722771
H	4.983011	0.564393	1.111127
H	-3.887293	-3.884694	0.315206

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	1.733634
Cl2	C21	1.728310
F3	C17	1.358383
F4	C17	1.356455
F5	C22	1.352437
F6	C22	1.351584
O7	C17	1.330397
O7	C13	1.434767
N8	C20	1.331182
N8	N9	1.332831
N8	C12	1.443598
N9	C23	1.308090
N10	C20	1.310879
N10	C23	1.343410
C11	H24	1.091645
C11	C13	1.520594
C11	C12	1.528531
C11	C14	1.509237
C12	H26	1.088702
C12	H25	1.090198
C13	H27	1.091826
C13	H28	1.090668
C14	C16	1.393290
C14	C15	1.393584
C15	C18	1.386826
C16	C19	1.383807
C16	H29	1.081136
C17	C22	1.527474
C18	C21	1.382974
C18	H30	1.080890
C19	H31	1.080652
C19	C21	1.383896
C20	H32	1.078341
C22	H33	1.090911
C23	H34	1.078526

Solvation input


CPCM Dielectric	-0.03159764Eh
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	-2061.43250176	Eh
Nuclear Repulsion	2364.24562745	Eh
Electronic Energy	-4425.67812921	Eh
One Electron Energy	-7540.34666470	Eh
Two Electron Energy	3114.66853549	Eh
Potential Energy	-4117.33501083	Eh
Kinetic Energy	2055.90250907	Eh
Virial Ratio	2.00268981
Dispersion correction	-0.019135367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76063	8.88684	2.12621
y	-14.57658	14.34424	-0.23233
z	2.36419	-2.52140	-0.15722
μ [Debye]			5.45123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43250176	Eh
Final Single Point Energy	-2061.45163713
CPCM Dielectric	-0.03159764	Eh
Nuclear Repulsion	2364.24562745	Eh
Dispersion correction	-0.019135367	Eh

Report data

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