triflumizole_E_CONF189_octanol

Title:	triflumizole_E_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211605
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF189_octanol
Cl	-4.742512	1.822145	-0.359364
F	-1.035207	-2.976638	-0.141039
F	-0.407846	-1.870735	1.593774
F	-2.460897	-2.465536	1.380223
O	2.397697	1.666968	0.409841
N	2.758880	-1.060929	-0.596274
N	0.541021	-0.728835	-0.958397
N	4.126660	-2.482329	-1.580864
C	1.561539	-0.412976	-0.287028
C	1.613634	0.588883	0.837762
C	2.673205	2.611757	1.430906
C	-0.691743	-0.115211	-0.767647
C	1.461130	3.404921	1.888285
C	-1.694900	-0.720390	-0.002206
C	-0.971001	1.087668	-1.410871
C	-2.940397	-0.120311	0.123063
C	4.005174	-0.862857	-0.033529
C	0.737192	4.118952	0.758052
C	2.905646	-2.053918	-1.527488
C	-1.404894	-2.009345	0.703548
C	-2.211363	1.687787	-1.289225
C	-3.188959	1.079465	-0.519627
C	4.824700	-1.744113	-0.655402
H	2.029924	0.106795	1.734151
H	0.592630	0.890896	1.089877
H	3.418911	3.287192	1.006269
H	3.139409	2.112359	2.291387
H	0.763392	2.765459	2.436837
H	1.822739	4.135451	2.617352
H	-0.209563	1.551883	-2.023401
H	-3.718020	-0.576311	0.719632
H	4.204730	-0.134932	0.731853
H	0.298052	3.419651	0.044580
H	-0.075739	4.735610	1.144276
H	1.412136	4.774564	0.203472
H	2.075271	-2.410187	-2.114712
H	-2.405997	2.624843	-1.792871
H	5.880391	-1.889843	-0.489148

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	C22	1.729389
F2	C20	1.336283
F3	C20	1.343808
F4	C20	1.334594
O5	C11	1.418134
O5	C10	1.400049
N6	C9	1.396102
N6	C17	1.381725
N6	C19	1.369207
N7	C12	1.390190
N7	C9	1.261729
N8	C23	1.374301
N8	C19	1.295091
C9	C10	1.507179
C10	H24	1.099645
C10	H25	1.094177
C11	C13	1.519023
C11	H27	1.098714
C11	H26	1.092065
C12	C14	1.399452
C12	C15	1.392351
C13	C18	1.520313
C13	H28	1.093919
C13	H29	1.093606
C14	C20	1.497864
C14	C16	1.388182
C15	C21	1.383271
C15	H30	1.081886
C16	C22	1.383581
C16	H31	1.080985
C17	C23	1.354607
C17	H32	1.074945
C18	H35	1.092216
C18	H33	1.091287
C18	H34	1.091005
C19	H36	1.077628
C21	C22	1.384930
C21	H37	1.081488
C23	H38	1.078592

Solvation input


CPCM Dielectric	-0.02317692Eh
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	-1579.97740635	Eh
Nuclear Repulsion	2162.11313378	Eh
Electronic Energy	-3742.09054014	Eh
One Electron Energy	-6465.89964544	Eh
Two Electron Energy	2723.80910531	Eh
Potential Energy	-3154.89846939	Eh
Kinetic Energy	1574.92106304	Eh
Virial Ratio	2.00321054
Dispersion correction	-0.019677024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.10756	-28.14343	-0.03588
y	28.25124	-25.77744	2.47380
z	4.90810	-3.36831	1.53979
μ [Debye]			7.40704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97740635	Eh
Final Single Point Energy	-1579.99708338
CPCM Dielectric	-0.02317692	Eh
Nuclear Repulsion	2162.11313378	Eh
Dispersion correction	-0.019677024	Eh

Report data

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