triflumizole_E_CONF214_water

Title:	triflumizole_E_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211430
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_CONF214_water
Cl	-5.209581	1.321966	0.674906
F	-2.524968	-2.413304	-1.650250
F	-0.528763	-1.628853	-1.751706
F	-1.070535	-2.997139	-0.183979
O	2.044970	1.916678	-0.412036
N	2.557887	-0.757915	0.448921
N	0.327013	-0.699593	0.891478
N	4.124223	-2.014595	1.365763
C	1.289280	-0.218969	0.226216
C	1.209465	0.866361	-0.812600
C	2.204203	2.898411	-1.422460
C	-0.965425	-0.194084	0.781863
C	3.273284	3.883001	-1.004817
C	-1.917625	-0.804655	-0.042044
C	-1.352665	0.887510	1.567789
C	-3.222777	-0.332888	-0.076488
C	3.719659	-0.523087	-0.262994
C	4.651541	3.257156	-0.851525
C	2.876106	-1.668988	1.419483
C	-1.515866	-1.961995	-0.903125
C	-2.652214	1.359618	1.537734
C	-3.580231	0.743824	0.714787
C	4.660479	-1.305471	0.314870
H	0.171101	1.194872	-0.925869
H	1.515275	0.448818	-1.782737
H	1.252613	3.415741	-1.597364
H	2.488849	2.418750	-2.369391
H	3.304992	4.660944	-1.771352
H	2.974903	4.380654	-0.078198
H	-0.627462	1.358951	2.217145
H	-3.962158	-0.793432	-0.716162
H	3.782394	0.144070	-1.103047
H	4.962239	2.759413	-1.772520
H	5.400282	4.015867	-0.621856
H	4.680185	2.518529	-0.049964
H	2.150078	-2.028232	2.129061
H	-2.931958	2.202507	2.154325
H	5.696844	-1.399716	0.034319

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	1.729341
F2	C20	1.334227
F3	C20	1.343669
F4	C20	1.336792
O5	C11	1.417784
O5	C10	1.400602
N6	C9	1.396218
N6	C17	1.382636
N6	C19	1.368688
N7	C12	1.392103
N7	C9	1.264726
N8	C23	1.376519
N8	C19	1.296197
C9	C10	1.504477
C10	H25	1.099558
C10	H24	1.094965
C11	C13	1.512209
C11	H27	1.098989
C11	H26	1.097153
C12	C14	1.399394
C12	C15	1.391934
C13	C18	1.521438
C13	H29	1.093303
C13	H28	1.092601
C14	C20	1.497433
C14	C16	1.388226
C15	C21	1.382974
C15	H30	1.081591
C16	C22	1.383184
C16	H31	1.080726
C17	C23	1.353216
C17	H32	1.074580
C18	H33	1.092022
C18	H34	1.090414
C18	H35	1.090362
C19	H36	1.076882
C21	C22	1.384796
C21	H37	1.081158
C23	H38	1.077796

Solvation input


CPCM Dielectric	-0.02690974Eh
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	-1579.96862555	Eh
Nuclear Repulsion	2132.76346015	Eh
Electronic Energy	-3712.73208570	Eh
One Electron Energy	-6407.30368565	Eh
Two Electron Energy	2694.57159995	Eh
Potential Energy	-3154.88912207	Eh
Kinetic Energy	1574.92049652	Eh
Virial Ratio	2.00320532
Dispersion correction	-0.018676430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.74125	-40.07060	-0.32935
y	28.39343	-25.83423	2.55921
z	-3.29907	1.91869	-1.38038
μ [Debye]			7.43816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96862555	Eh
Final Single Point Energy	-1579.98730198
CPCM Dielectric	-0.02690974	Eh
Nuclear Repulsion	2132.76346015	Eh
Dispersion correction	-0.018676430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License