triflumizole_E_CONF62_water

Title:	triflumizole_E_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432759
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_CONF62_water
Cl	-5.325835	1.227674	-0.464852
F	-0.167095	-1.030916	1.728422
F	-2.098265	-1.919017	2.029796
F	-0.807109	-2.668355	0.488781
O	2.323226	2.010739	0.314411
N	2.524374	-0.375816	-1.218865
N	0.266167	-0.529140	-1.109161
N	4.662089	-0.608897	-1.718165
C	1.283408	0.210106	-0.963161
C	1.276905	1.666859	-0.544190
C	2.234500	1.428083	1.603988
C	-1.027790	-0.062272	-0.916626
C	3.451178	1.834815	2.405429
C	-1.819930	-0.573660	0.118691
C	-1.598038	0.841068	-1.810413
C	-3.139314	-0.168649	0.260365
C	2.752072	-1.732557	-1.355794
C	3.410613	1.250028	3.808571
C	3.723773	0.245120	-1.450714
C	-1.226434	-1.548717	1.088373
C	-2.914823	1.242292	-1.677956
C	-3.677134	0.734135	-0.640372
C	4.066765	-1.848463	-1.652186
H	0.301230	1.891344	-0.098126
H	1.370310	2.287090	-1.439714
H	2.193434	0.333376	1.537263
H	1.313392	1.757806	2.102353
H	4.350993	1.493425	1.886783
H	3.505977	2.924876	2.459275
H	-1.005019	1.224805	-2.630205
H	-3.753136	-0.549588	1.063976
H	1.975899	-2.463384	-1.214359
H	3.368112	0.159801	3.786699
H	4.298361	1.531377	4.374249
H	2.541118	1.604299	4.364450
H	3.849397	1.313419	-1.436851
H	-3.335700	1.946378	-2.382096
H	4.624932	-2.754730	-1.822589

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	1.729914
F2	C20	1.341633
F3	C20	1.335473
F4	C20	1.337510
O5	C11	1.417875
O5	C10	1.396509
N6	C17	1.382513
N6	C19	1.370355
N6	C9	1.395953
N7	C9	1.265930
N7	C12	1.389014
N8	C19	1.296654
N8	C23	1.376695
C9	C10	1.515819
C10	H25	1.093332
C10	H24	1.096042
C11	C13	1.512628
C11	H26	1.097507
C11	H27	1.097964
C12	C14	1.400316
C12	C15	1.392861
C13	C18	1.520667
C13	H29	1.092765
C13	H28	1.093256
C14	C16	1.387400
C14	C20	1.497751
C15	H30	1.082120
C15	C21	1.382913
C16	H31	1.080594
C16	C22	1.384051
C17	H32	1.075433
C17	C23	1.352664
C18	H35	1.091115
C18	H34	1.089608
C18	H33	1.091274
C19	H36	1.075749
C21	C22	1.384168
C21	H37	1.081059
C23	H38	1.077918

Solvation input


CPCM Dielectric	-0.02683842Eh
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	-1579.96924420	Eh
Nuclear Repulsion	2154.09720860	Eh
Electronic Energy	-3734.06645280	Eh
One Electron Energy	-6449.81744162	Eh
Two Electron Energy	2715.75098883	Eh
Potential Energy	-3154.88719006	Eh
Kinetic Energy	1574.91794586	Eh
Virial Ratio	2.00320734
Dispersion correction	-0.019200557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.03525	-35.12746	-1.09221
y	15.41305	-14.00844	1.40462
z	6.49897	-6.53166	-0.03268
μ [Debye]			4.52335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9692442	Eh
Final Single Point Energy	-1579.98844476
CPCM Dielectric	-0.02683842	Eh
Nuclear Repulsion	2154.0972086	Eh
Dispersion correction	-0.019200557	Eh

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