tetraconazole_CONF17_octanol

Title:	tetraconazole_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433273
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_CONF17_octanol
Cl	-0.744146	0.992524	-2.838892
Cl	-3.050040	3.562861	1.236291
F	4.070995	-1.213440	0.088537
F	3.019456	-0.279026	-1.547337
F	3.955661	1.138743	1.522660
F	2.872778	2.077470	-0.126513
O	2.009910	-0.438214	0.444579
N	-1.655832	-2.814116	0.018610
N	-1.134302	-3.562728	0.993856
N	-3.285620	-3.118195	1.418187
C	0.067276	-1.187699	-0.796260
C	-0.861757	-2.371452	-1.101569
C	1.208220	-1.587157	0.133272
C	-0.703537	0.008984	-0.299146
C	-1.112215	1.038989	-1.143914
C	-1.070300	0.117273	1.040958
C	3.158929	-0.245831	-0.194621
C	-1.829120	2.135106	-0.687848
C	-1.792855	1.192272	1.527497
C	-2.937422	-2.553104	0.287405
C	-2.161620	2.200242	0.653046
C	3.758537	1.107521	0.185923
C	-2.146023	-3.719889	1.809853
H	0.513057	-0.947277	-1.762095
H	-1.549160	-2.089634	-1.897701
H	-0.281057	-3.219546	-1.464636
H	0.859148	-1.968986	1.090583
H	1.796652	-2.383091	-0.328131
H	-0.779940	-0.653064	1.744046
H	-2.118000	2.923118	-1.369448
H	-2.056649	1.240305	2.574786
H	-3.566865	-1.963410	-0.360642
H	4.703227	1.295457	-0.326871
H	-2.062142	-4.297178	2.717546

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	1.735104
Cl2	C21	1.728061
F3	C17	1.359526
F4	C17	1.360292
F5	C22	1.351554
F6	C22	1.350180
O7	C13	1.435162
O7	C17	1.328846
N8	N9	1.335484
N8	C20	1.335234
N8	C12	1.442674
N9	C23	1.309248
N10	C23	1.346892
N10	C20	1.311197
C11	H24	1.090578
C11	C13	1.524910
C11	C14	1.507755
C11	C12	1.535444
C12	H25	1.088931
C12	H26	1.090089
C13	H27	1.088159
C13	H28	1.092088
C14	C16	1.393600
C14	C15	1.393399
C15	C18	1.386875
C16	H29	1.082618
C16	C19	1.383629
C17	C22	1.528367
C18	H30	1.081200
C18	C21	1.383039
C19	H31	1.081068
C19	C21	1.384433
C20	H32	1.078843
C22	H33	1.091200
C23	H34	1.078983

Solvation input


CPCM Dielectric	-0.02704027Eh
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	-2061.44134176	Eh
Nuclear Repulsion	2380.87914320	Eh
Electronic Energy	-4442.32048496	Eh
One Electron Energy	-7573.93201160	Eh
Two Electron Energy	3131.61152664	Eh
Potential Energy	-4117.29333500	Eh
Kinetic Energy	2055.85199324	Eh
Virial Ratio	2.00271875
Dispersion correction	-0.019572666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.01794	12.47525	0.45731
y	-19.04149	18.46579	-0.57571
z	2.80016	-4.10159	-1.30143
μ [Debye]			3.79937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44134176	Eh
Final Single Point Energy	-2061.46091442
CPCM Dielectric	-0.02704027	Eh
Nuclear Repulsion	2380.8791432	Eh
Dispersion correction	-0.019572666	Eh

Report data

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