tetraconazole_CONF196_water

Title:	tetraconazole_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205993
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_CONF196_water
Cl	-1.537235	0.025313	-2.785957
Cl	-4.725403	3.139977	0.151564
F	4.136254	1.445320	0.516934
F	3.276234	-0.053141	1.813573
F	5.271413	-0.542620	-1.026915
F	4.380340	-2.045897	0.284694
O	2.683155	-0.015012	-0.340636
N	-0.841777	-2.084443	0.838361
N	-1.100453	-2.926658	-0.163325
N	-2.817418	-2.873062	1.280726
C	0.282951	-0.196625	-0.257725
C	0.341747	-1.260151	0.844858
C	1.474648	0.750197	-0.187391
C	-0.983880	0.620151	-0.185634
C	-1.855884	0.778996	-1.260078
C	-1.318600	1.274893	0.998985
C	3.673906	0.169731	0.532382
C	-3.008309	1.547069	-1.167888
C	-2.458281	2.048262	1.123688
C	-1.874924	-2.053160	1.678880
C	-3.296605	2.176317	0.029048
C	4.835254	-0.774210	0.230486
C	-2.287715	-3.375949	0.150767
H	0.324519	-0.717834	-1.214974
H	1.208173	-1.903491	0.703354
H	0.423034	-0.816455	1.836641
H	1.430641	1.469472	-1.005183
H	1.471282	1.311829	0.748722
H	-0.670977	1.184958	1.862414
H	-3.665471	1.651560	-2.019685
H	-2.683106	2.541072	2.058871
H	-1.892353	-1.442102	2.567555
H	5.658400	-0.648136	0.934498
H	-2.795684	-4.103418	-0.462621

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	1.731439
Cl2	C21	1.727748
F3	C17	1.356883
F4	C17	1.359877
F5	C22	1.350898
F6	C22	1.351693
O7	C13	1.438582
O7	C17	1.333371
N8	C12	1.442300
N8	N9	1.334022
N8	C20	1.332233
N9	C23	1.307711
N10	C23	1.345469
N10	C20	1.311130
C11	C12	1.533047
C11	C13	1.523667
C11	C14	1.509033
C11	H24	1.090739
C12	H26	1.089545
C12	H25	1.088395
C13	H28	1.091673
C13	H27	1.089989
C14	C16	1.394291
C14	C15	1.392858
C15	C18	1.387991
C16	C19	1.382940
C16	H29	1.083057
C17	C22	1.526727
C18	C21	1.382651
C18	H30	1.080897
C19	C21	1.384710
C19	H31	1.080729
C20	H32	1.078628
C22	H33	1.090457
C23	H34	1.078651

Solvation input


CPCM Dielectric	-0.03401225Eh
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	-2061.43241535	Eh
Nuclear Repulsion	2324.81248025	Eh
Electronic Energy	-4386.24489561	Eh
One Electron Energy	-7461.28193710	Eh
Two Electron Energy	3075.03704149	Eh
Potential Energy	-4117.31008300	Eh
Kinetic Energy	2055.87766765	Eh
Virial Ratio	2.00270189
Dispersion correction	-0.019017287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.50324	9.76729	1.26405
y	-4.54195	6.07760	1.53565
z	7.75948	-6.23342	1.52606
μ [Debye]			6.37222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43241535	Eh
Final Single Point Energy	-2061.45143264
CPCM Dielectric	-0.03401225	Eh
Nuclear Repulsion	2324.81248025	Eh
Dispersion correction	-0.019017287	Eh

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