triflumizole_E_CONF188_water

Title:	triflumizole_E_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211447
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_CONF188_water
Cl	-4.724516	1.848961	-0.317702
F	-1.062988	-2.970899	-0.164990
F	-0.359484	-1.873511	1.545244
F	-2.427711	-2.434175	1.401787
O	2.391052	1.654926	0.401816
N	2.754711	-1.069216	-0.589426
N	0.542605	-0.718845	-0.992400
N	4.140578	-2.486470	-1.560580
C	1.555835	-0.419054	-0.296941
C	1.600307	0.577500	0.830568
C	2.663987	2.596712	1.427976
C	-0.685970	-0.097964	-0.782871
C	1.453682	3.405023	1.862934
C	-1.681607	-0.703543	-0.008568
C	-0.964841	1.113489	-1.408624
C	-2.923828	-0.101308	0.134476
C	3.990460	-0.880825	0.001411
C	0.762126	4.126542	0.716617
C	2.919014	-2.055147	-1.524945
C	-1.388564	-1.995792	0.689007
C	-2.201070	1.717938	-1.267953
C	-3.173787	1.103783	-0.497344
C	4.819140	-1.758905	-0.609560
H	2.013100	0.097288	1.728308
H	0.580442	0.884681	1.077768
H	3.424175	3.262671	1.015612
H	3.107342	2.088909	2.294245
H	0.737439	2.774305	2.396887
H	1.811048	4.131300	2.597397
H	-0.205545	1.583045	-2.019248
H	-3.695881	-0.559079	0.736306
H	4.177857	-0.161773	0.778245
H	-0.040669	4.764836	1.085761
H	1.460852	4.760569	0.167485
H	0.317604	3.431117	0.003276
H	2.105711	-2.408970	-2.135522
H	-2.397040	2.661918	-1.757354
H	5.869776	-1.908046	-0.421416

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	1.729833
F2	C20	1.336467
F3	C20	1.344284
F4	C20	1.334189
O5	C11	1.419316
O5	C10	1.403550
N6	C9	1.394834
N6	C17	1.382626
N6	C19	1.369033
N7	C12	1.392405
N7	C9	1.264979
N8	C23	1.376313
N8	C19	1.295966
C9	C10	1.505448
C10	H24	1.098608
C10	H25	1.093432
C11	C13	1.519011
C11	H27	1.097656
C11	H26	1.091527
C12	C14	1.399130
C12	C15	1.391745
C13	C18	1.520816
C13	H28	1.093579
C13	H29	1.092989
C14	C20	1.497462
C14	C16	1.387898
C15	C21	1.383260
C15	H30	1.081608
C16	C22	1.383445
C16	H31	1.080657
C17	C23	1.353152
C17	H32	1.075000
C18	H34	1.091675
C18	H35	1.090904
C18	H33	1.090030
C19	H36	1.076781
C21	C22	1.384631
C21	H37	1.081210
C23	H38	1.077719

Solvation input


CPCM Dielectric	-0.02688988Eh
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	-1579.96726404	Eh
Nuclear Repulsion	2165.37831546	Eh
Electronic Energy	-3745.34557950	Eh
One Electron Energy	-6472.44296185	Eh
Two Electron Energy	2727.09738234	Eh
Potential Energy	-3154.89304027	Eh
Kinetic Energy	1574.92577623	Eh
Virial Ratio	2.00320110
Dispersion correction	-0.019774432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.99576	-28.06270	-0.06694
y	28.12146	-25.59485	2.52660
z	4.83777	-3.19555	1.64222
μ [Debye]			7.66137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96726404	Eh
Final Single Point Energy	-1579.98703847
CPCM Dielectric	-0.02688988	Eh
Nuclear Repulsion	2165.37831546	Eh
Dispersion correction	-0.019774432	Eh

Report data

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