triflumizole_E_CONF182_octanol

Title:	triflumizole_E_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211611
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_CONF182_octanol
Cl	-5.101366	1.454193	0.543571
F	-0.318597	-1.248545	-1.945015
F	-1.032741	-2.857354	-0.708984
F	-2.334599	-1.957934	-2.159893
O	2.267162	1.782890	0.388300
N	2.548799	-1.047607	0.740600
N	0.289784	-0.905062	0.923291
N	3.901735	-2.603433	1.523060
C	1.350532	-0.380959	0.485492
C	1.454797	0.887623	-0.319617
C	2.376687	3.061688	-0.212011
C	-0.957484	-0.309401	0.782474
C	3.123794	3.073858	-1.535661
C	-1.836799	-0.695178	-0.236187
C	-1.386572	0.625815	1.720873
C	-3.110314	-0.147649	-0.309532
C	3.811378	-0.749381	0.264019
C	3.297816	4.495733	-2.048674
C	2.677159	-2.184764	1.494660
C	-1.386327	-1.691974	-1.259173
C	-2.655296	1.171553	1.652175
C	-3.510329	0.779863	0.635644
C	4.620058	-1.718094	0.754953
H	0.452800	1.299252	-0.484529
H	1.860160	0.636850	-1.308123
H	2.908527	3.676515	0.517362
H	1.379087	3.504237	-0.341561
H	4.103085	2.604386	-1.405537
H	2.587460	2.489397	-2.288125
H	-0.719536	0.918262	2.520928
H	-3.792776	-0.435007	-1.096904
H	4.027812	0.097417	-0.361567
H	2.335141	4.988213	-2.198667
H	3.876866	5.105554	-1.352918
H	3.820214	4.503903	-3.005400
H	1.833967	-2.639858	1.987585
H	-2.969921	1.896240	2.390885
H	5.682032	-1.827440	0.601915

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	1.730490
F2	C20	1.344268
F3	C20	1.336354
F4	C20	1.334635
O5	C11	1.416931
O5	C10	1.400923
N6	C9	1.394756
N6	C17	1.382090
N6	C19	1.370478
N7	C12	1.389359
N7	C9	1.261562
N8	C23	1.374700
N8	C19	1.294479
C9	C10	1.506112
C10	H25	1.097429
C10	H24	1.095734
C11	C13	1.519989
C11	H27	1.099017
C11	H26	1.092177
C12	C14	1.399889
C12	C15	1.392601
C13	C18	1.521576
C13	H28	1.093777
C13	H29	1.093367
C14	C20	1.497674
C14	C16	1.388167
C15	C21	1.382827
C15	H30	1.081920
C16	C22	1.383347
C16	H31	1.080872
C17	C23	1.354025
C17	H32	1.074834
C18	H33	1.091686
C18	H34	1.091447
C18	H35	1.090088
C19	H36	1.077524
C21	C22	1.384860
C21	H37	1.081597
C23	H38	1.078502

Solvation input


CPCM Dielectric	-0.02313782Eh
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	-1579.97691762	Eh
Nuclear Repulsion	2127.80049145	Eh
Electronic Energy	-3707.77740906	Eh
One Electron Energy	-6397.25207114	Eh
Two Electron Energy	2689.47466208	Eh
Potential Energy	-3154.89886336	Eh
Kinetic Energy	1574.92194575	Eh
Virial Ratio	2.00320967
Dispersion correction	-0.018187192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.96934	-36.04382	-0.07447
y	28.74726	-25.99549	2.75177
z	-1.57352	0.73212	-0.84140
μ [Debye]			7.31655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97691762	Eh
Final Single Point Energy	-1579.99510481
CPCM Dielectric	-0.02313782	Eh
Nuclear Repulsion	2127.80049145	Eh
Dispersion correction	-0.018187192	Eh

Report data

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