triflumizole_E_CONF282_water

Title:	triflumizole_E_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211404
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_CONF282_water
Cl	-4.991401	1.437386	0.627830
F	-0.801881	-2.462910	-1.288972
F	-1.879423	-1.133002	-2.584125
F	0.098843	-0.617377	-1.924763
O	2.537355	1.312959	-0.329683
N	2.618473	-1.146532	0.962468
N	0.353150	-1.034906	0.936328
N	4.735074	-1.661649	1.310780
C	1.444391	-0.399457	0.868661
C	1.607972	1.086349	0.693375
C	2.875801	2.681044	-0.494614
C	-0.879004	-0.397991	0.839272
C	1.768598	3.518200	-1.112122
C	-1.632386	-0.476009	-0.337469
C	-1.423720	0.251787	1.943328
C	-2.896005	0.094247	-0.402259
C	2.717804	-2.515701	0.814175
C	1.273190	2.971522	-2.442255
C	3.873921	-0.693431	1.261577
C	-1.058317	-1.172816	-1.532284
C	-2.684429	0.817781	1.885057
C	-3.412398	0.734406	0.710338
C	4.023084	-2.804855	1.024127
H	1.933916	1.522963	1.649119
H	0.628679	1.521427	0.472257
H	3.749876	2.687423	-1.148703
H	3.183401	3.111404	0.467143
H	0.932728	3.631063	-0.415793
H	2.174870	4.523392	-1.251004
H	-0.855090	0.305446	2.862091
H	-3.480696	0.045329	-1.309787
H	1.872934	-3.130417	0.559372
H	0.534594	3.637513	-2.888539
H	2.092652	2.863798	-3.155808
H	0.803025	1.994303	-2.331767
H	4.096789	0.341570	1.458301
H	-3.088699	1.320341	2.752810
H	4.497606	-3.771653	0.981031

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	1.730387
F2	C20	1.337648
F3	C20	1.334979
F4	C20	1.342226
O5	C11	1.418945
O5	C10	1.400626
N6	C9	1.394772
N6	C17	1.380754
N6	C19	1.367814
N7	C12	1.390426
N7	C9	1.264587
N8	C23	1.376960
N8	C19	1.296708
C9	C10	1.505026
C10	H24	1.100144
C10	H25	1.094167
C11	C13	1.519225
C11	H27	1.097636
C11	H26	1.091733
C12	C14	1.399425
C12	C15	1.392073
C13	C18	1.521032
C13	H28	1.093751
C13	H29	1.093049
C14	C20	1.497557
C14	C16	1.387848
C15	C21	1.383160
C15	H30	1.081825
C16	C22	1.383596
C16	H31	1.080677
C17	C23	1.353309
C17	H32	1.075456
C18	H34	1.091916
C18	H33	1.090063
C18	H35	1.090055
C19	H36	1.076846
C21	C22	1.384505
C21	H37	1.081201
C23	H38	1.077834

Solvation input


CPCM Dielectric	-0.02956378Eh
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	-1579.96732631	Eh
Nuclear Repulsion	2170.77924914	Eh
Electronic Energy	-3750.74657544	Eh
One Electron Energy	-6483.61059986	Eh
Two Electron Energy	2732.86402442	Eh
Potential Energy	-3154.89106998	Eh
Kinetic Energy	1574.92374367	Eh
Virial Ratio	2.00320243
Dispersion correction	-0.019308721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.80974	-27.64045	-0.83071
y	21.20924	-18.91798	2.29127
z	3.46308	-2.38161	1.08147
μ [Debye]			6.77739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96732631	Eh
Final Single Point Energy	-1579.98663503
CPCM Dielectric	-0.02956378	Eh
Nuclear Repulsion	2170.77924914	Eh
Dispersion correction	-0.019308721	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License