triflumizole_E_CONF360_water

Title:	triflumizole_E_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211383
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_CONF360_water
Cl	-5.283548	1.181908	-0.388623
F	-1.760995	-1.363922	2.376553
F	-0.560353	-2.396992	0.927983
F	0.092854	-0.505160	1.713445
O	2.191707	1.336576	0.572711
N	2.485649	-0.757642	-1.280729
N	0.215194	-0.761595	-1.265478
N	3.875700	-2.419435	-1.699514
C	1.274087	-0.108023	-1.041623
C	1.371798	1.312234	-0.557561
C	2.382798	2.641462	1.081655
C	-1.051790	-0.244739	-1.018813
C	3.244593	2.570867	2.322826
C	-1.705297	-0.471557	0.198644
C	-1.733728	0.426649	-2.030126
C	-3.006635	-0.027633	0.390894
C	3.745842	-0.200345	-1.381301
C	2.630672	1.751846	3.448766
C	2.637589	-2.102393	-1.483718
C	-0.987784	-1.185630	1.302812
C	-3.029642	0.870902	-1.842126
C	-3.658976	0.638325	-0.630673
C	4.576398	-1.235773	-1.646087
H	0.367255	1.694072	-0.344389
H	1.771634	1.931424	-1.374700
H	1.413638	3.100242	1.321775
H	2.860002	3.276849	0.323920
H	4.229930	2.176148	2.060852
H	3.406674	3.597741	2.658500
H	-1.242695	0.595765	-2.978827
H	-3.516043	-0.194915	1.329214
H	3.940835	0.851700	-1.277366
H	2.500175	0.706987	3.168835
H	3.264806	1.776529	4.335434
H	1.652244	2.142793	3.734267
H	1.805375	-2.784966	-1.443623
H	-3.540527	1.392555	-2.639557
H	5.642576	-1.199515	-1.799389

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	1.730117
F2	C20	1.335127
F3	C20	1.338130
F4	C20	1.341431
O5	C11	1.413601
O5	C10	1.396552
N6	C9	1.395371
N6	C17	1.381586
N6	C19	1.368446
N7	C12	1.390407
N7	C9	1.264327
N8	C23	1.376549
N8	C19	1.296149
C9	C10	1.503660
C10	H25	1.100446
C10	H24	1.095604
C11	C13	1.512673
C11	H26	1.098821
C11	H27	1.097999
C12	C14	1.400257
C12	C15	1.392320
C13	C18	1.521655
C13	H28	1.093308
C13	H29	1.092436
C14	C20	1.497969
C14	C16	1.388348
C15	C21	1.382786
C15	H30	1.081549
C16	C22	1.382985
C16	H31	1.080705
C17	C23	1.353531
C17	H32	1.074999
C18	H35	1.091637
C18	H34	1.090374
C18	H33	1.089551
C19	H36	1.077076
C21	C22	1.384836
C21	H37	1.081213
C23	H38	1.077753

Solvation input


CPCM Dielectric	-0.02878494Eh
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	-1579.96711489	Eh
Nuclear Repulsion	2164.56626348	Eh
Electronic Energy	-3744.53337837	Eh
One Electron Energy	-6471.31325456	Eh
Two Electron Energy	2726.77987619	Eh
Potential Energy	-3154.89584440	Eh
Kinetic Energy	1574.92872951	Eh
Virial Ratio	2.00319912
Dispersion correction	-0.018739391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.18674	-32.49060	-0.30386
y	20.19230	-16.94542	3.24688
z	2.38783	-3.01223	-0.62441
μ [Debye]			8.43955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96711489	Eh
Final Single Point Energy	-1579.98585428
CPCM Dielectric	-0.02878494	Eh
Nuclear Repulsion	2164.56626348	Eh
Dispersion correction	-0.018739391	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License