triflumizole_E_CONF236_water

Title:	triflumizole_E_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211419
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_CONF236_water
Cl	-4.578768	1.990380	0.512183
F	-2.620265	-2.337645	-1.496386
F	-0.522441	-1.914072	-1.680719
F	-1.254130	-3.030919	0.005700
O	2.422378	1.593983	-0.173514
N	2.758070	-1.262822	0.426238
N	0.544112	-0.915440	0.827714
N	4.119744	-2.762099	1.302287
C	1.579121	-0.557050	0.194536
C	1.670526	0.578074	-0.789525
C	2.396607	2.821913	-0.885572
C	-0.649957	-0.210612	0.705288
C	1.142011	3.639426	-0.624643
C	-1.715325	-0.723074	-0.042714
C	-0.824626	0.989751	1.388631
C	-2.922623	-0.041816	-0.104311
C	3.992497	-1.067257	-0.164004
C	1.174745	4.949526	-1.397443
C	2.907962	-2.302619	1.303848
C	-1.532153	-2.001349	-0.800290
C	-2.027695	1.669720	1.334465
C	-3.069814	1.147486	0.587534
C	4.806060	-1.997724	0.386757
H	0.660490	0.906167	-1.047668
H	2.136213	0.232495	-1.721246
H	2.517796	2.641073	-1.961247
H	3.274438	3.379977	-0.553801
H	0.248854	3.076784	-0.909408
H	1.060165	3.837791	0.446889
H	-0.009462	1.389758	1.976503
H	-3.746318	-0.425211	-0.689411
H	4.186248	-0.310657	-0.903227
H	1.201427	4.776477	-2.474674
H	0.292164	5.552203	-1.184467
H	2.050464	5.546915	-1.137408
H	2.093793	-2.668327	1.905973
H	-2.143124	2.601662	1.870357
H	5.850439	-2.162002	0.177953

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	1.730055
F2	C20	1.334778
F3	C20	1.342494
F4	C20	1.336761
O5	C11	1.419684
O5	C10	1.405995
N6	C9	1.393456
N6	C17	1.382187
N6	C19	1.368884
N7	C12	1.391967
N7	C9	1.265149
N8	C23	1.376043
N8	C19	1.295971
C9	C10	1.505071
C10	H25	1.097449
C10	H24	1.092911
C11	C13	1.520007
C11	H26	1.097482
C11	H27	1.091831
C12	C14	1.398976
C12	C15	1.392242
C13	C18	1.521398
C13	H28	1.093337
C13	H29	1.092808
C14	C20	1.497151
C14	C16	1.387615
C15	C21	1.382992
C15	H30	1.081708
C16	C22	1.383746
C16	H31	1.080651
C17	C23	1.353141
C17	H32	1.075376
C18	H35	1.091502
C18	H33	1.091368
C18	H34	1.089737
C19	H36	1.076647
C21	C22	1.384430
C21	H37	1.081212
C23	H38	1.077643

Solvation input


CPCM Dielectric	-0.02769524Eh
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	-1579.96703689	Eh
Nuclear Repulsion	2148.23516919	Eh
Electronic Energy	-3728.20220607	Eh
One Electron Energy	-6438.10279993	Eh
Two Electron Energy	2709.90059385	Eh
Potential Energy	-3154.89596445	Eh
Kinetic Energy	1574.92892756	Eh
Virial Ratio	2.00319894
Dispersion correction	-0.019131097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.75671	-28.83892	-0.08221
y	30.69556	-27.89190	2.80367
z	-3.49545	2.17228	-1.32317
μ [Debye]			7.88289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96703689	Eh
Final Single Point Energy	-1579.98616798
CPCM Dielectric	-0.02769524	Eh
Nuclear Repulsion	2148.23516919	Eh
Dispersion correction	-0.019131097	Eh

Report data

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