tetraconazole_CONF281_gas

Title:	tetraconazole_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206289
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_CONF281_gas
Cl	-1.441463	1.126168	-3.100615
Cl	-4.894052	3.091685	0.468884
F	4.019639	1.007233	0.543555
F	3.413492	-0.593230	1.856591
F	5.780252	-1.059151	0.595772
F	4.802271	-0.882772	-1.350258
O	2.429428	-0.397385	-0.139827
N	-0.810282	-2.009779	0.230483
N	-0.116338	-2.370977	1.314981
N	-2.309630	-2.691045	1.650079
C	0.185817	0.062347	-0.717571
C	-0.161362	-1.423401	-0.912736
C	1.272516	0.296045	0.324027
C	-1.063472	0.851791	-0.420944
C	-1.870981	1.359915	-1.438522
C	-1.507949	1.048980	0.884961
C	3.569637	-0.266007	0.552593
C	-3.043965	2.050276	-1.178579
C	-2.675811	1.732001	1.175525
C	-2.118815	-2.200782	0.452222
C	-3.437493	2.234907	0.135397
C	4.612240	-1.206178	-0.056263
C	-1.055416	-2.774650	2.137525
H	0.593816	0.401077	-1.673198
H	-0.834150	-1.522212	-1.764925
H	0.734332	-2.000635	-1.135723
H	1.466901	1.368942	0.402862
H	0.989458	-0.085060	1.305343
H	-0.936268	0.651987	1.713202
H	-3.641293	2.436744	-1.991937
H	-2.990745	1.863020	2.200802
H	-2.879915	-1.972522	-0.278280
H	4.286903	-2.247595	0.012213
H	-0.824780	-3.149815	3.122318

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	1.732535
Cl2	C21	1.722454
F3	C17	1.350453
F4	C17	1.353465
F5	C22	1.345741
F6	C22	1.347266
O7	C13	1.426342
O7	C17	1.340441
N8	C12	1.439405
N8	C20	1.340861
N8	N9	1.337220
N9	C23	1.312021
N10	C23	1.348201
N10	C20	1.308293
C11	C12	1.538203
C11	C13	1.523304
C11	C14	1.507293
C11	H24	1.092897
C12	H25	1.090245
C12	H26	1.088664
C13	H27	1.093210
C13	H28	1.090112
C14	C15	1.394893
C14	C16	1.393496
C15	C18	1.385662
C16	C19	1.383780
C16	H29	1.081853
C17	C22	1.530244
C18	C21	1.384011
C18	H30	1.080606
C19	C21	1.383814
C19	H31	1.080529
C20	H32	1.079356
C22	H33	1.093198
C23	H34	1.078777

Total SCF energy

	Value	Units
Total Energy	-2061.41721499	Eh
Nuclear Repulsion	2318.13041224	Eh
Electronic Energy	-4379.54762723	Eh
One Electron Energy	-7447.82053935	Eh
Two Electron Energy	3068.27291213	Eh
Potential Energy	-4117.27080544	Eh
Kinetic Energy	2055.85359045	Eh
Virial Ratio	2.00270624
Dispersion correction	-0.018985725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.16417	11.54113	-0.62305
y	-8.62398	8.66087	0.03689
z	3.88485	-4.46271	-0.57786
μ [Debye]			2.16198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41721499	Eh
Final Single Point Energy	-2061.43620071
Nuclear Repulsion	2318.13041224	Eh
Dispersion correction	-0.018985725	Eh

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