tetraconazole_CONF9_gas

Title:	tetraconazole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433291
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_CONF9_gas
Cl	-1.167206	0.681786	-2.898010
Cl	-3.160347	3.400106	1.245873
F	4.035587	-1.168408	-0.431444
F	2.754184	0.136995	-1.571864
F	4.239573	0.733193	1.548401
F	2.922929	2.050616	0.404786
O	2.080554	-0.550289	0.451272
N	-1.649761	-2.768233	-0.001386
N	-1.147087	-3.469165	1.020077
N	-3.274193	-2.900091	1.436646
C	0.108454	-1.215301	-0.847923
C	-0.836711	-2.396564	-1.129147
C	1.267231	-1.650769	0.047612
C	-0.673731	-0.039655	-0.321298
C	-1.298649	0.864300	-1.177884
C	-0.868515	0.155901	1.043602
C	3.115109	-0.179535	-0.299461
C	-2.060821	1.924043	-0.711977
C	-1.628286	1.199619	1.539246
C	-2.917971	-2.428809	0.269544
C	-2.217192	2.085040	0.652781
C	3.806688	1.040638	0.311568
C	-2.156958	-3.526369	1.855856
H	0.524869	-0.948394	-1.820284
H	-1.506607	-2.125396	-1.944924
H	-0.273065	-3.274155	-1.449982
H	0.915960	-2.105773	0.971542
H	1.854461	-2.414877	-0.468878
H	-0.420170	-0.525706	1.753695
H	-2.523751	2.611105	-1.405661
H	-1.759844	1.321563	2.604706
H	-3.529238	-1.847916	-0.404218
H	4.655645	1.357109	-0.300977
H	-2.085580	-4.043978	2.799576

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	1.734769
Cl2	C21	1.723571
F3	C17	1.357413
F4	C17	1.359951
F5	C22	1.345982
F6	C22	1.345279
O7	C13	1.426707
O7	C17	1.330925
N8	C12	1.439108
N8	N9	1.336927
N8	C20	1.340510
N9	C23	1.312112
N10	C23	1.347655
N10	C20	1.308101
C11	C12	1.538768
C11	H24	1.090929
C11	C13	1.527868
C11	C14	1.507080
C12	H26	1.091237
C12	H25	1.089855
C13	H27	1.088148
C13	H28	1.093372
C14	C16	1.392528
C14	C15	1.393340
C15	C18	1.386013
C16	C19	1.382846
C16	H29	1.081588
C17	C22	1.529856
C18	C21	1.383089
C18	H30	1.080535
C19	C21	1.384414
C19	H31	1.080455
C20	H32	1.079370
C22	H33	1.093660
C23	H34	1.078713

Total SCF energy

	Value	Units
Total Energy	-2061.41500907	Eh
Nuclear Repulsion	2389.48701591	Eh
Electronic Energy	-4450.90202498	Eh
One Electron Energy	-7590.98474229	Eh
Two Electron Energy	3140.08271731	Eh
Potential Energy	-4117.27599940	Eh
Kinetic Energy	2055.86099032	Eh
Virial Ratio	2.00270155
Dispersion correction	-0.019899481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79209	11.13986	0.34777
y	-18.19282	17.89836	-0.29446
z	2.62756	-3.54237	-0.91481
μ [Debye]			2.59777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41500907	Eh
Final Single Point Energy	-2061.43490855
Nuclear Repulsion	2389.48701591	Eh
Dispersion correction	-0.019899481	Eh

Report data

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