triflumizole_E_CONF120_water

Title:	triflumizole_E_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211486
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_CONF120_water
Cl	-4.741603	1.775847	-0.434756
F	-0.819395	-2.766029	0.312722
F	-0.041283	-1.350941	1.729516
F	-2.086348	-1.990049	1.860954
O	0.875786	1.493538	0.606346
N	2.779942	-1.186142	-0.924994
N	0.572428	-0.692212	-1.100104
N	3.933945	-2.784371	-1.916135
C	1.676984	-0.399141	-0.569284
C	1.995552	0.696589	0.415158
C	0.751484	2.048789	1.901651
C	-0.643391	-0.064311	-0.875785
C	1.729279	3.177606	2.174979
C	-1.534169	-0.533657	0.095934
C	-1.063905	0.952578	-1.730104
C	-2.792238	0.038776	0.233775
C	4.070983	-1.100534	-0.439748
C	1.613991	4.329458	1.189056
C	2.767612	-2.226784	-1.811526
C	-1.124907	-1.655560	0.995867
C	-2.314002	1.522930	-1.597662
C	-3.171153	1.066139	-0.608588
C	4.756211	-2.089389	-1.060692
H	2.846225	1.270553	0.025298
H	2.338091	0.223498	1.346276
H	0.860650	1.265680	2.662046
H	-0.273400	2.420110	1.963518
H	1.530721	3.534676	3.188984
H	2.754281	2.794582	2.188494
H	-0.395017	1.304101	-2.503741
H	-3.479404	-0.310699	0.991154
H	4.387694	-0.370117	0.283748
H	0.606177	4.749149	1.186960
H	2.303587	5.134055	1.444961
H	1.843113	4.017487	0.169633
H	1.877957	-2.518335	-2.343044
H	-2.614824	2.319679	-2.264083
H	5.797320	-2.341062	-0.940940

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	1.732113
F2	C20	1.339092
F3	C20	1.343605
F4	C20	1.335899
O5	C11	1.414768
O5	C10	1.387644
N6	C9	1.400863
N6	C17	1.381875
N6	C19	1.367124
N7	C12	1.386649
N7	C9	1.260041
N8	C23	1.375101
N8	C19	1.296988
C9	C10	1.507062
C10	H25	1.099149
C10	H24	1.097757
C11	C13	1.518229
C11	H26	1.096986
C11	H27	1.091831
C12	C14	1.399289
C12	C15	1.393110
C13	C18	1.520559
C13	H29	1.094312
C13	H28	1.093220
C14	C20	1.495340
C14	C16	1.389035
C15	C21	1.380429
C15	H30	1.081431
C16	C22	1.381531
C16	H31	1.080719
C17	C23	1.353862
C17	H32	1.075761
C18	H33	1.091711
C18	H35	1.090434
C18	H34	1.090141
C19	H36	1.076568
C21	C22	1.386230
C21	H37	1.081397
C23	H38	1.077770

Solvation input


CPCM Dielectric	-0.02825913Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96418672	Eh
Nuclear Repulsion	2185.13286589	Eh
Electronic Energy	-3765.09705261	Eh
One Electron Energy	-6512.39658948	Eh
Two Electron Energy	2747.29953686	Eh
Potential Energy	-3154.89532845	Eh
Kinetic Energy	1574.93114173	Eh
Virial Ratio	2.00319572
Dispersion correction	-0.019598201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.46658	-27.36252	1.10406
y	25.35749	-22.85684	2.50065
z	3.88371	-2.61609	1.26762
μ [Debye]			7.65881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96418672	Eh
Final Single Point Energy	-1579.98378492
CPCM Dielectric	-0.02825913	Eh
Nuclear Repulsion	2185.13286589	Eh
Dispersion correction	-0.019598201	Eh

Report data

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