triflumizole_E_CONF27_water

Title:	triflumizole_E_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211410
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_CONF27_water
Cl	-5.320017	0.932987	0.967964
F	-0.320022	-0.251469	-2.185616
F	-0.809279	-2.236682	-1.515507
F	-2.247286	-1.090308	-2.617424
O	2.344611	2.172299	0.640679
N	2.574308	-0.664076	0.876014
N	0.323256	-0.741970	0.639579
N	4.690768	-1.126220	1.293416
C	1.330570	-0.028378	0.922326
C	1.349239	1.438673	1.295777
C	2.054309	2.528823	-0.705885
C	-0.982747	-0.280471	0.706027
C	2.561416	1.541203	-1.741713
C	-1.835874	-0.433984	-0.395620
C	-1.513301	0.226211	1.891276
C	-3.165597	-0.048648	-0.314971
C	2.856199	-1.839388	0.211309
C	4.070632	1.361652	-1.735447
C	3.727900	-0.280992	1.500927
C	-1.303759	-1.004498	-1.675033
C	-2.841795	0.599988	1.980818
C	-3.658523	0.466156	0.872012
C	4.158912	-2.097677	0.477390
H	1.529838	1.523855	2.371316
H	0.356880	1.861875	1.108500
H	2.535121	3.496325	-0.869680
H	0.975790	2.684053	-0.827395
H	2.067250	0.573417	-1.637369
H	2.244673	1.928868	-2.713838
H	-0.883574	0.306150	2.767791
H	-3.825324	-0.149445	-1.164930
H	2.120816	-2.356003	-0.380005
H	4.433457	0.950709	-0.793633
H	4.383513	0.681873	-2.528113
H	4.581380	2.312802	-1.897620
H	3.800583	0.598871	2.117900
H	-3.228734	0.989871	2.911935
H	4.749505	-2.927673	0.125065

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	1.728497
F2	C20	1.339958
F3	C20	1.337250
F4	C20	1.336304
O5	C11	1.422891
O5	C10	1.399331
N6	C9	1.397548
N6	C17	1.379367
N6	C19	1.366764
N7	C12	1.386737
N7	C9	1.266428
N8	C23	1.375681
N8	C19	1.297916
C9	C10	1.513953
C10	H25	1.094965
C10	H24	1.093918
C11	C13	1.518384
C11	H27	1.096387
C11	H26	1.092735
C12	C14	1.401791
C12	C15	1.393926
C13	C18	1.519872
C13	H29	1.093452
C13	H28	1.091649
C14	C20	1.498509
C14	C16	1.386777
C15	C21	1.382976
C15	H30	1.082231
C16	C22	1.384532
C16	H31	1.080662
C17	C23	1.354464
C17	H32	1.075793
C18	H35	1.091719
C18	H34	1.090098
C18	H33	1.089738
C19	H36	1.077078
C21	C22	1.383621
C21	H37	1.081069
C23	H38	1.077880

Solvation input


CPCM Dielectric	-0.02840427Eh
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	-1579.96645641	Eh
Nuclear Repulsion	2185.41033020	Eh
Electronic Energy	-3765.37678661	Eh
One Electron Energy	-6512.53110997	Eh
Two Electron Energy	2747.15432335	Eh
Potential Energy	-3154.88795272	Eh
Kinetic Energy	1574.92149631	Eh
Virial Ratio	2.00320331
Dispersion correction	-0.021356520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.62216	-35.91383	-1.29167
y	13.70601	-12.26999	1.43602
z	3.20064	-2.55905	0.64158
μ [Debye]			5.17317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96645641	Eh
Final Single Point Energy	-1579.98781293
CPCM Dielectric	-0.02840427	Eh
Nuclear Repulsion	2185.4103302	Eh
Dispersion correction	-0.021356520	Eh

Report data

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