tetraconazole_CONF208_octanol

Title:	tetraconazole_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433264
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_CONF208_octanol
Cl	-0.945224	0.667114	-2.937563
Cl	-3.312833	3.519824	0.909666
F	3.892163	-0.962645	-0.303353
F	2.609285	0.509918	-1.218525
F	4.738954	1.601902	0.016940
F	4.201798	0.640546	1.902988
O	1.982599	-0.417868	0.722120
N	-1.634609	-2.766323	0.075584
N	-1.181684	-3.492779	1.101317
N	-3.330205	-2.952596	1.417072
C	0.121144	-1.169023	-0.710665
C	-0.775959	-2.379363	-1.016682
C	1.206421	-1.544490	0.294831
C	-0.707826	0.021840	-0.304484
C	-1.243765	0.900653	-1.244842
C	-1.031683	0.261194	1.029325
C	3.005635	0.019103	-0.013786
C	-2.041463	1.977317	-0.889024
C	-1.830426	1.322512	1.418451
C	-2.914575	-2.446369	0.281322
C	-2.324352	2.179162	0.449949
C	3.702476	1.143658	0.752244
C	-2.231413	-3.580976	1.878229
H	0.611527	-0.955708	-1.661218
H	-1.412876	-2.148122	-1.869119
H	-0.168604	-3.239854	-1.297479
H	0.793113	-1.951614	1.214878
H	1.841455	-2.322351	-0.133990
H	-0.657114	-0.394549	1.804364
H	-2.434006	2.642607	-1.645524
H	-2.058883	1.474212	2.464187
H	-3.493397	-1.861969	-0.416789
H	3.022738	1.966145	0.978157
H	-2.205956	-4.122936	2.810828

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	1.734639
Cl2	C21	1.727949
F3	C17	1.354109
F4	C17	1.359922
F5	C22	1.350906
F6	C22	1.351538
O7	C13	1.433285
O7	C17	1.333831
N8	C12	1.442242
N8	N9	1.336042
N8	C20	1.335295
N9	C23	1.308932
N10	C23	1.347172
N10	C20	1.311084
C11	C12	1.537323
C11	H24	1.090656
C11	C13	1.526376
C11	C14	1.506761
C12	H26	1.090033
C12	H25	1.088937
C13	H28	1.091890
C13	H27	1.087686
C14	C16	1.393277
C14	C15	1.394208
C15	C18	1.386410
C16	C19	1.384126
C16	H29	1.082121
C17	C22	1.528729
C18	C21	1.383335
C18	H30	1.081200
C19	C21	1.384127
C19	H31	1.081096
C20	H32	1.078850
C22	H33	1.090672
C23	H34	1.078939

Solvation input


CPCM Dielectric	-0.02621230Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44080974	Eh
Nuclear Repulsion	2368.92282332	Eh
Electronic Energy	-4430.36363306	Eh
One Electron Energy	-7549.31791071	Eh
Two Electron Energy	3118.95427765	Eh
Potential Energy	-4117.29287963	Eh
Kinetic Energy	2055.85206989	Eh
Virial Ratio	2.00271845
Dispersion correction	-0.019677155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.34571	13.85090	-0.49481
y	-17.53331	17.34696	-0.18636
z	4.39216	-5.14066	-0.74850
μ [Debye]			2.32933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44080974	Eh
Final Single Point Energy	-2061.46048689
CPCM Dielectric	-0.0262123	Eh
Nuclear Repulsion	2368.92282332	Eh
Dispersion correction	-0.019677155	Eh

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