triflumizole_E_CONF53_water

Title:	triflumizole_E_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432763
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF53_water
Cl	-4.878017	0.357526	1.849070
F	0.109097	-2.355210	-0.147773
F	-1.864931	-3.172786	-0.339156
F	-0.950561	-2.179981	-2.008617
O	3.498166	0.901428	-1.596214
N	1.636035	0.056647	0.322294
N	0.047705	0.442749	-1.397497
N	2.774189	-0.813119	2.002654
C	1.235821	0.258929	-1.004341
C	2.347227	0.238935	-2.028644
C	3.324269	2.302330	-1.462003
C	-1.086682	0.382530	-0.593376
C	4.537326	2.896503	-0.782421
C	-1.690727	-0.828196	-0.232659
C	-1.703179	1.575050	-0.220336
C	-2.859669	-0.828579	0.518829
C	1.074297	0.558002	1.481675
C	4.767683	2.360539	0.623092
C	2.661665	-0.760004	0.712863
C	-1.102651	-2.131986	-0.680344
C	-2.860618	1.576969	0.533542
C	-3.429167	0.369877	0.905600
C	1.796421	0.019262	2.492643
H	1.941356	0.654090	-2.957174
H	2.621945	-0.799309	-2.237487
H	2.429509	2.531877	-0.866307
H	3.171812	2.756241	-2.449156
H	5.424164	2.734188	-1.400908
H	4.384040	3.977580	-0.747153
H	-1.259749	2.515452	-0.518890
H	-3.331121	-1.757378	0.806056
H	0.269838	1.270777	1.490475
H	5.586635	2.890314	1.110599
H	3.879386	2.484820	1.246680
H	5.020876	1.300802	0.618324
H	3.267549	-1.312609	0.013647
H	-3.311474	2.515899	0.823500
H	1.672160	0.190589	3.549468

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	1.729004
F2	C20	1.342309
F3	C20	1.334445
F4	C20	1.337813
O5	C11	1.418019
O5	C10	1.396622
N6	C9	1.400375
N6	C17	1.382415
N6	C19	1.367984
N7	C12	1.391787
N7	C9	1.264904
N8	C23	1.374401
N8	C19	1.295779
C9	C10	1.511562
C10	H25	1.094091
C10	H24	1.095104
C11	C13	1.512078
C11	H27	1.097155
C11	H26	1.099155
C12	C15	1.393317
C12	C14	1.400302
C13	H29	1.092460
C13	H28	1.093322
C13	C18	1.521772
C14	C16	1.389662
C14	C20	1.498707
C15	C21	1.381304
C15	H30	1.081721
C16	H31	1.080479
C16	C22	1.382106
C17	H32	1.074839
C17	C23	1.354164
C18	H33	1.090416
C18	H34	1.092419
C18	H35	1.089574
C19	H36	1.077669
C21	H37	1.081174
C21	C22	1.385188
C23	H38	1.077809

Solvation input


CPCM Dielectric	-0.02699444Eh
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	-1579.96480016	Eh
Nuclear Repulsion	2200.66393704	Eh
Electronic Energy	-3780.62873721	Eh
One Electron Energy	-6543.30307900	Eh
Two Electron Energy	2762.67434179	Eh
Potential Energy	-3154.88645968	Eh
Kinetic Energy	1574.92165952	Eh
Virial Ratio	2.00320215
Dispersion correction	-0.021458277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.63691	-38.89221	-0.25530
y	27.43220	-25.32918	2.10302
z	-1.82160	0.98349	-0.83811
μ [Debye]			5.79078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96480016	Eh
Final Single Point Energy	-1579.98625844
CPCM Dielectric	-0.02699444	Eh
Nuclear Repulsion	2200.66393704	Eh
Dispersion correction	-0.021458277	Eh

Report data

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