triflumizole_E_CONF65_water

Title:	triflumizole_E_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211353
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_CONF65_water
Cl	-5.345459	1.216743	-0.425547
F	-2.062386	-1.771804	2.186093
F	-0.798667	-2.612054	0.669378
F	-0.141051	-0.899499	1.791972
O	2.344262	2.003895	0.169441
N	2.486555	-0.454777	-1.248215
N	0.229856	-0.583168	-1.090336
N	4.610427	-0.728411	-1.784160
C	1.254957	0.152630	-0.991958
C	1.266472	1.625506	-0.633706
C	2.308884	1.475401	1.484845
C	-1.057808	-0.100486	-0.891742
C	3.568768	1.893541	2.210007
C	-1.825953	-0.545872	0.190969
C	-1.647435	0.749120	-1.824741
C	-3.141755	-0.130669	0.337387
C	2.701439	-1.817862	-1.324460
C	3.588984	1.365073	3.635777
C	3.683638	0.144772	-1.537756
C	-1.210571	-1.458660	1.206376
C	-2.960857	1.159759	-1.687359
C	-3.699848	0.716527	-0.604031
C	4.007625	-1.958339	-1.647593
H	0.307114	1.871241	-0.163546
H	1.327902	2.206672	-1.558030
H	2.248790	0.379788	1.465638
H	1.417951	1.840123	2.012678
H	4.437411	1.517608	1.662768
H	3.642185	2.983848	2.217923
H	-1.073566	1.081099	-2.679861
H	-3.737470	-0.460326	1.176591
H	1.924258	-2.534644	-1.127617
H	2.749193	1.749180	4.216996
H	3.537355	0.275308	3.660085
H	4.504359	1.660323	4.147842
H	3.814866	1.211297	-1.581832
H	-3.397697	1.818767	-2.424743
H	4.555510	-2.876338	-1.784407

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	1.729193
F2	C20	1.335475
F3	C20	1.337292
F4	C20	1.341438
O5	C11	1.418043
O5	C10	1.396372
N6	C9	1.396941
N6	C17	1.382024
N6	C19	1.369781
N7	C12	1.389424
N7	C9	1.265665
N8	C23	1.376497
N8	C19	1.296958
C9	C10	1.515863
C10	H24	1.096268
C10	H25	1.093573
C11	C13	1.512617
C11	H27	1.097903
C11	H26	1.097428
C12	C14	1.400242
C12	C15	1.392831
C13	C18	1.520693
C13	H28	1.093315
C13	H29	1.092805
C14	C20	1.497641
C14	C16	1.387504
C15	C21	1.382959
C15	H30	1.082019
C16	C22	1.384007
C16	H31	1.080654
C17	C23	1.352875
C17	H32	1.075423
C18	H34	1.091258
C18	H33	1.091147
C18	H35	1.089630
C19	H36	1.075472
C21	C22	1.384255
C21	H37	1.081136
C23	H38	1.077784

Solvation input


CPCM Dielectric	-0.02675756Eh
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	-1579.96916032	Eh
Nuclear Repulsion	2154.30487160	Eh
Electronic Energy	-3734.27403192	Eh
One Electron Energy	-6450.22999938	Eh
Two Electron Energy	2715.95596746	Eh
Potential Energy	-3154.88716106	Eh
Kinetic Energy	1574.91800074	Eh
Virial Ratio	2.00320725
Dispersion correction	-0.019245627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.60347	-35.68388	-1.08041
y	15.15608	-13.76629	1.38979
z	4.84127	-4.90864	-0.06738
μ [Debye]			4.47769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96916032	Eh
Final Single Point Energy	-1579.98840594
CPCM Dielectric	-0.02675756	Eh
Nuclear Repulsion	2154.3048716	Eh
Dispersion correction	-0.019245627	Eh

Report data

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