tetraconazole_CONF122_water

Title:	tetraconazole_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206024
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_CONF122_water
Cl	-1.444916	0.888710	-3.018085
Cl	-5.071263	2.627517	0.499255
F	3.712655	1.266305	-0.128055
F	3.652705	0.194305	1.743378
F	4.645162	-2.057069	0.490803
F	5.889788	-0.272062	0.307017
O	2.416855	-0.545037	0.037253
N	-0.921962	-2.266113	0.149320
N	-0.388385	-2.649276	1.313422
N	-2.620975	-2.876016	1.362499
C	0.160164	-0.162528	-0.613914
C	-0.137267	-1.645759	-0.890284
C	1.192683	0.061927	0.482317
C	-1.123066	0.577577	-0.335393
C	-1.928742	1.067265	-1.362927
C	-1.602287	0.735730	0.963715
C	3.568258	0.022767	0.400687
C	-3.138448	1.699553	-1.123043
C	-2.806900	1.360385	1.238140
C	-2.247992	-2.391093	0.203358
C	-3.565260	1.840799	0.185629
C	4.729195	-0.839952	-0.090695
C	-1.443525	-3.007438	1.999366
H	0.599469	0.228617	-1.534467
H	-0.700929	-1.734971	-1.817642
H	0.781478	-2.213355	-1.024075
H	1.314210	1.134882	0.640404
H	0.912120	-0.395602	1.430160
H	-1.030261	0.362508	1.802695
H	-3.734469	2.072174	-1.944138
H	-3.143015	1.463051	2.260104
H	-2.895150	-2.139627	-0.622389
H	4.726769	-0.949985	-1.175109
H	-1.357383	-3.390089	3.004246

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	1.733643
Cl2	C21	1.727811
F3	C17	1.358972
F4	C17	1.356236
F5	C22	1.351509
F6	C22	1.351906
O7	C13	1.437040
O7	C17	1.334247
N8	C12	1.442693
N8	N9	1.336657
N8	C20	1.333003
N9	C23	1.308480
N10	C23	1.345087
N10	C20	1.310677
C11	C12	1.537797
C11	C13	1.522563
C11	C14	1.507318
C11	H24	1.092429
C12	H25	1.088883
C12	H26	1.088190
C13	H27	1.091326
C13	H28	1.089245
C14	C15	1.394537
C14	C16	1.393681
C15	C18	1.385901
C16	C19	1.384412
C16	H29	1.081848
C17	C22	1.527585
C18	C21	1.383742
C18	H30	1.080872
C19	C21	1.383361
C19	H31	1.080705
C20	H32	1.078845
C22	H33	1.089985
C23	H34	1.078715

Solvation input


CPCM Dielectric	-0.03055763Eh
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	-2061.43207915	Eh
Nuclear Repulsion	2318.91933242	Eh
Electronic Energy	-4380.35141157	Eh
One Electron Energy	-7449.21080207	Eh
Two Electron Energy	3068.85939050	Eh
Potential Energy	-4117.30634325	Eh
Kinetic Energy	2055.87426410	Eh
Virial Ratio	2.00270338
Dispersion correction	-0.019111036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.94336	11.69560	-0.24776
y	-8.93440	9.41952	0.48511
z	2.00670	-3.57647	-1.56976
μ [Debye]			4.22342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43207915	Eh
Final Single Point Energy	-2061.45119019
CPCM Dielectric	-0.03055763	Eh
Nuclear Repulsion	2318.91933242	Eh
Dispersion correction	-0.019111036	Eh

Report data

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