triflumizole_E_CONF213_water

Title:	triflumizole_E_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211431
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_CONF213_water
Cl	-5.218094	1.356902	0.484631
F	-0.476180	-1.640338	-1.764924
F	-1.090774	-2.997674	-0.214508
F	-2.483044	-2.403265	-1.735919
O	2.067911	1.901465	-0.338506
N	2.536338	-0.774447	0.537059
N	0.291657	-0.706172	0.901337
N	4.066292	-2.027547	1.517863
C	1.278378	-0.230020	0.269576
C	1.240266	0.857065	-0.769636
C	2.255045	2.892489	-1.335381
C	-0.993187	-0.192475	0.747026
C	3.317520	3.868102	-0.881685
C	-1.919718	-0.796677	-0.109944
C	-1.400299	0.892133	1.518593
C	-3.219078	-0.314854	-0.191415
C	3.723159	-0.546424	-0.134594
C	4.688477	3.234436	-0.699500
C	2.817464	-1.680018	1.523739
C	-1.497618	-1.960169	-0.952958
C	-2.694261	1.374318	1.441602
C	-3.596580	0.765279	0.585717
C	4.640782	-1.327831	0.480866
H	0.208041	1.191620	-0.916952
H	1.575950	0.440036	-1.730101
H	1.310012	3.415932	-1.527266
H	2.559574	2.420659	-2.279870
H	3.372171	4.653454	-1.639351
H	2.997681	4.358155	0.041846
H	-0.695518	1.358423	2.193652
H	-3.938453	-0.770034	-0.857165
H	3.816750	0.115996	-0.975627
H	5.435046	3.987657	-0.445959
H	4.694063	2.489801	0.096932
H	5.019219	2.741861	-1.616268
H	2.065615	-2.032803	2.209236
H	-2.989438	2.219916	2.047281
H	5.686164	-1.426251	0.237650

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	1.729030
F2	C20	1.343472
F3	C20	1.336880
F4	C20	1.334326
O5	C11	1.418065
O5	C10	1.400586
N6	C9	1.396571
N6	C17	1.382627
N6	C19	1.368440
N7	C12	1.392308
N7	C9	1.264698
N8	C23	1.376591
N8	C19	1.296296
C9	C10	1.504383
C10	H25	1.099586
C10	H24	1.095042
C11	C13	1.512122
C11	H27	1.098827
C11	H26	1.097224
C12	C14	1.399256
C12	C15	1.391916
C13	C18	1.521265
C13	H29	1.093324
C13	H28	1.092622
C14	C20	1.497516
C14	C16	1.388210
C15	C21	1.383028
C15	H30	1.081595
C16	C22	1.383159
C16	H31	1.080700
C17	C23	1.353300
C17	H32	1.074661
C18	H35	1.092009
C18	H33	1.090408
C18	H34	1.090329
C19	H36	1.076866
C21	C22	1.384791
C21	H37	1.081209
C23	H38	1.077805

Solvation input


CPCM Dielectric	-0.02689489Eh
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	-1579.96863343	Eh
Nuclear Repulsion	2132.71699877	Eh
Electronic Energy	-3712.68563220	Eh
One Electron Energy	-6407.21397919	Eh
Two Electron Energy	2694.52834699	Eh
Potential Energy	-3154.88914222	Eh
Kinetic Energy	1574.92050878	Eh
Virial Ratio	2.00320532
Dispersion correction	-0.018670289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.93535	-40.21123	-0.27588
y	28.23117	-25.66730	2.56387
z	-1.90415	0.50828	-1.39587
μ [Debye]			7.45314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96863343	Eh
Final Single Point Energy	-1579.98730372
CPCM Dielectric	-0.02689489	Eh
Nuclear Repulsion	2132.71699877	Eh
Dispersion correction	-0.018670289	Eh

Report data

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