tetraconazole_CONF141_octanol

Title:	tetraconazole_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433280
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_CONF141_octanol
Cl	-1.629042	0.392848	-2.858536
Cl	-1.468808	4.971693	-0.107233
F	3.232925	-0.681538	-0.964004
F	1.895320	1.008445	-0.863619
F	3.699689	-0.487808	1.744161
F	2.335731	1.216360	1.850165
O	1.405591	-0.836781	0.303599
N	-1.321919	-3.139102	1.019749
N	-0.320828	-3.847170	1.547277
N	-1.804001	-5.205182	0.563329
C	-0.937496	-1.040022	-0.222498
C	-1.349851	-1.695672	1.099574
C	0.484650	-1.395655	-0.642212
C	-1.115655	0.457903	-0.187274
C	-1.405839	1.193436	-1.335571
C	-0.927124	1.183695	0.985821
C	2.371566	-0.032837	-0.135176
C	-1.519595	2.574358	-1.327690
C	-1.034237	2.563163	1.029958
C	-2.197946	-3.960499	0.436425
C	-1.330540	3.248560	-0.134117
C	3.171804	0.535081	1.035857
C	-0.653647	-5.078313	1.252186
H	-1.588446	-1.453344	-0.998055
H	-0.695042	-1.425651	1.924867
H	-2.360128	-1.383161	1.364181
H	0.635433	-2.476002	-0.653655
H	0.670168	-1.037480	-1.655676
H	-0.693504	0.672868	1.908937
H	-1.749615	3.111354	-2.237409
H	-0.881643	3.088747	1.962145
H	-3.094351	-3.614333	-0.054454
H	3.971799	1.196447	0.698520
H	-0.043157	-5.917979	1.546056

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	1.734988
Cl2	C21	1.728881
F3	C17	1.360040
F4	C17	1.357095
F5	C22	1.351540
F6	C22	1.351391
O7	C13	1.433538
O7	C17	1.331149
N8	C12	1.445905
N8	C20	1.335059
N8	N9	1.334852
N9	C23	1.309030
N10	C20	1.311691
N10	C23	1.346824
C11	H24	1.093645
C11	C12	1.532249
C11	C14	1.508894
C11	C13	1.524839
C12	H26	1.090110
C12	H25	1.087564
C13	H28	1.090787
C13	H27	1.090879
C14	C15	1.394203
C14	C16	1.392289
C15	C18	1.385622
C16	C19	1.384324
C16	H29	1.080586
C17	C22	1.527819
C18	C21	1.383802
C18	H30	1.081139
C19	H31	1.080970
C19	C21	1.382981
C20	H32	1.079044
C22	H33	1.091418
C23	H34	1.078933

Solvation input


CPCM Dielectric	-0.02828563Eh
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	-2061.44084112	Eh
Nuclear Repulsion	2384.43877530	Eh
Electronic Energy	-4445.87961642	Eh
One Electron Energy	-7580.76578756	Eh
Two Electron Energy	3134.88617114	Eh
Potential Energy	-4117.29160496	Eh
Kinetic Energy	2055.85076384	Eh
Virial Ratio	2.00271911
Dispersion correction	-0.019396349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.57948	10.94821	-0.63127
y	-16.91872	17.88425	0.96554
z	5.90118	-6.05159	-0.15041
μ [Debye]			2.95701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44084112	Eh
Final Single Point Energy	-2061.46023747
CPCM Dielectric	-0.02828563	Eh
Nuclear Repulsion	2384.4387753	Eh
Dispersion correction	-0.019396349	Eh

Report data

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