triflumizole_E_CONF238_water

Title:	triflumizole_E_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432802
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_CONF238_water
Cl	-4.611812	1.964463	0.283937
F	-0.364214	-1.840705	-1.679952
F	-1.156796	-2.998089	-0.049574
F	-2.457103	-2.319023	-1.615879
O	2.440364	1.551464	-0.187080
N	2.727989	-1.275261	0.547916
N	0.521168	-0.869127	0.933530
N	4.052260	-2.793229	1.449096
C	1.560269	-0.562771	0.279908
C	1.671609	0.521921	-0.758418
C	2.359914	2.776365	-0.900651
C	-0.675281	-0.183905	0.735295
C	1.145873	3.605141	-0.516506
C	-1.675679	-0.701271	-0.094856
C	-0.916304	1.004551	1.418077
C	-2.886666	-0.037626	-0.233981
C	3.982379	-1.079345	0.000869
C	1.121498	4.922571	-1.276837
C	2.843224	-2.327412	1.415938
C	-1.419002	-1.965008	-0.855984
C	-2.121287	1.669860	1.282251
C	-3.099923	1.141551	0.457490
C	4.773080	-2.019492	0.568175
H	0.668172	0.858756	-1.030991
H	2.132855	0.126083	-1.671925
H	2.370968	2.590731	-1.982008
H	3.272409	3.326717	-0.661707
H	0.223866	3.052858	-0.718790
H	1.168804	3.794814	0.559527
H	-0.150938	1.409669	2.066038
H	-3.661587	-0.426439	-0.879218
H	4.204125	-0.311709	-0.718639
H	0.266049	5.529862	-0.981997
H	2.021714	5.509942	-1.087379
H	1.053708	4.760991	-2.353924
H	2.005998	-2.701109	1.980719
H	-2.287446	2.595753	1.815170
H	5.823825	-2.184088	0.394081

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	1.730062
F2	C20	1.344229
F3	C20	1.336527
F4	C20	1.334324
O5	C11	1.419873
O5	C10	1.406190
N6	C19	1.368855
N6	C9	1.393930
N6	C17	1.382439
N7	C12	1.392952
N7	C9	1.265230
N8	C23	1.376326
N8	C19	1.296091
C9	C10	1.505681
C10	H25	1.097238
C10	H24	1.092996
C11	H27	1.092075
C11	H26	1.097231
C11	C13	1.519320
C12	C14	1.399148
C12	C15	1.391658
C13	C18	1.521289
C13	H29	1.092863
C13	H28	1.093633
C14	C16	1.387901
C14	C20	1.497408
C15	H30	1.081554
C15	C21	1.383137
C16	H31	1.080745
C16	C22	1.383499
C17	H32	1.075234
C17	C23	1.353115
C18	H34	1.091461
C18	H33	1.089737
C18	H35	1.091247
C19	H36	1.076835
C21	C22	1.384583
C21	H37	1.081152
C23	H38	1.077713

Solvation input


CPCM Dielectric	-0.02713242Eh
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	-1579.96674664	Eh
Nuclear Repulsion	2155.27106407	Eh
Electronic Energy	-3735.23781071	Eh
One Electron Energy	-6452.14303167	Eh
Two Electron Energy	2716.90522096	Eh
Potential Energy	-3154.89239793	Eh
Kinetic Energy	1574.92565129	Eh
Virial Ratio	2.00320085
Dispersion correction	-0.019337683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.83866	-27.99393	-0.15527
y	30.23345	-27.47486	2.75858
z	-2.14162	0.83255	-1.30907
μ [Debye]			7.77124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96674664	Eh
Final Single Point Energy	-1579.98608432
CPCM Dielectric	-0.02713242	Eh
Nuclear Repulsion	2155.27106407	Eh
Dispersion correction	-0.019337683	Eh

Report data

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