triflumizole_E_CONF288_octanol

Title:	triflumizole_E_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211570
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_CONF288_octanol
Cl	-4.877620	1.660284	-0.044890
F	-1.226051	-3.118140	-0.653148
F	-0.642922	-2.437613	1.302531
F	-2.696717	-2.919063	0.898070
O	1.757063	1.754823	0.602917
N	2.671136	-1.030021	-0.442967
N	0.445012	-0.764950	-0.807399
N	4.848172	-1.359586	-0.544760
C	1.447025	-0.458698	-0.103185
C	1.434494	0.478684	1.079017
C	1.562464	2.763314	1.576410
C	-0.798842	-0.185235	-0.580352
C	1.759589	4.121148	0.940204
C	-1.851701	-0.933062	-0.041603
C	-1.037088	1.133682	-0.960233
C	-3.105410	-0.361706	0.126413
C	2.872358	-2.026532	-1.375485
C	3.154196	4.344291	0.375902
C	3.908520	-0.668255	0.017893
C	-1.607358	-2.351339	0.373618
C	-2.287550	1.702867	-0.804033
C	-3.313310	0.951876	-0.255485
C	4.213333	-2.216401	-1.412212
H	2.127079	0.133592	1.856465
H	0.433789	0.454929	1.527492
H	2.263253	2.625863	2.412032
H	0.548559	2.691355	1.992913
H	1.007725	4.265628	0.158997
H	1.548232	4.868311	1.709470
H	-0.236737	1.714339	-1.397581
H	-3.920164	-0.928259	0.554600
H	2.058609	-2.500915	-1.895002
H	3.253455	5.354537	-0.023197
H	3.918782	4.220779	1.145742
H	3.383073	3.650299	-0.433029
H	4.057657	0.113003	0.745737
H	-2.453310	2.727978	-1.106380
H	4.762841	-2.924494	-2.012222

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	1.730103
F2	C20	1.337022
F3	C20	1.341812
F4	C20	1.335688
O5	C11	1.415137
O5	C10	1.399733
N6	C9	1.392950
N6	C17	1.379534
N6	C19	1.369082
N7	C12	1.390968
N7	C9	1.262433
N8	C23	1.374636
N8	C19	1.295169
C9	C10	1.508789
C10	H24	1.096899
C10	H25	1.096861
C11	C13	1.512392
C11	H26	1.099210
C11	H27	1.098479
C12	C14	1.399288
C12	C15	1.393059
C13	C18	1.520907
C13	H28	1.093827
C13	H29	1.093021
C14	C20	1.497872
C14	C16	1.387971
C15	C21	1.382760
C15	H30	1.081202
C16	C22	1.383678
C16	H31	1.080810
C17	C23	1.354848
C17	H32	1.075697
C18	H34	1.092017
C18	H33	1.090747
C18	H35	1.090128
C19	H36	1.078129
C21	C22	1.384585
C21	H37	1.081546
C23	H38	1.078595

Solvation input


CPCM Dielectric	-0.02198246Eh
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	-1579.97852354	Eh
Nuclear Repulsion	2139.62349373	Eh
Electronic Energy	-3719.60201727	Eh
One Electron Energy	-6420.92281226	Eh
Two Electron Energy	2701.32079499	Eh
Potential Energy	-3154.90999839	Eh
Kinetic Energy	1574.93147486	Eh
Virial Ratio	2.00320461
Dispersion correction	-0.018721673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.79313	-33.39630	-0.60317
y	30.92405	-29.18322	1.74084
z	3.39182	-2.40278	0.98904
μ [Debye]			5.31505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97852354	Eh
Final Single Point Energy	-1579.99724521
CPCM Dielectric	-0.02198246	Eh
Nuclear Repulsion	2139.62349373	Eh
Dispersion correction	-0.018721673	Eh

Report data

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