triflumizole_E_CONF211_water

Title:	triflumizole_E_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211433
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_CONF211_water
Cl	-4.930524	1.672683	-0.367084
F	-1.123489	-2.991070	0.140716
F	-0.340293	-1.692114	1.665053
F	-2.398877	-2.301149	1.722639
O	2.365412	1.707184	0.009449
N	2.627424	-1.048108	-0.759405
N	0.380424	-0.807965	-1.020432
N	4.007296	-2.435786	-1.779582
C	1.430537	-0.398828	-0.447322
C	1.530292	0.718501	0.555497
C	2.871758	2.619317	0.972299
C	-0.852208	-0.194096	-0.814665
C	1.827000	3.568329	1.532422
C	-1.786495	-0.732761	0.077079
C	-1.205263	0.924785	-1.563255
C	-3.040697	-0.154692	0.214467
C	3.861986	-0.888068	-0.159319
C	2.455081	4.544817	2.515660
C	2.787754	-1.996940	-1.731162
C	-1.417269	-1.929223	0.898361
C	-2.454909	1.503107	-1.430597
C	-3.365537	0.957638	-0.541410
C	4.687194	-1.749521	-0.798979
H	1.930448	0.318938	1.497456
H	0.529082	1.098260	0.775162
H	3.652317	3.186099	0.460735
H	3.353829	2.067236	1.790864
H	1.357802	4.115114	0.710468
H	1.033972	3.009214	2.036714
H	-0.495074	1.342260	-2.264106
H	-3.765223	-0.559918	0.906347
H	4.047702	-0.214792	0.658309
H	3.243930	5.133658	2.044427
H	1.712673	5.241205	2.904728
H	2.895453	4.024466	3.367913
H	1.976459	-2.313213	-2.364851
H	-2.708108	2.373660	-2.019751
H	5.734727	-1.917040	-0.608153

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	1.729411
F2	C20	1.337106
F3	C20	1.343099
F4	C20	1.334660
O5	C11	1.419667
O5	C10	1.404666
N6	C9	1.396961
N6	C17	1.381977
N6	C19	1.367589
N7	C12	1.392321
N7	C9	1.264352
N8	C23	1.376519
N8	C19	1.297002
C9	C10	1.504666
C10	H24	1.098664
C10	H25	1.093111
C11	C13	1.518513
C11	H27	1.098742
C11	H26	1.091885
C12	C14	1.399378
C12	C15	1.391736
C13	C18	1.521437
C13	H29	1.093533
C13	H28	1.093037
C14	C20	1.497449
C14	C16	1.387826
C15	C21	1.383354
C15	H30	1.081594
C16	C22	1.383528
C16	H31	1.080668
C17	C23	1.353601
C17	H32	1.075317
C18	H33	1.091365
C18	H35	1.091342
C18	H34	1.089725
C19	H36	1.076935
C21	C22	1.384714
C21	H37	1.081238
C23	H38	1.077869

Solvation input


CPCM Dielectric	-0.02818616Eh
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	-1579.96779687	Eh
Nuclear Repulsion	2131.74549311	Eh
Electronic Energy	-3711.71328999	Eh
One Electron Energy	-6405.16920724	Eh
Two Electron Energy	2693.45591725	Eh
Potential Energy	-3154.88130685	Eh
Kinetic Energy	1574.91350998	Eh
Virial Ratio	2.00320925
Dispersion correction	-0.018179228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.23689	-33.23527	0.00162
y	29.39694	-26.82049	2.57645
z	6.32597	-4.86369	1.46228
μ [Debye]			7.53006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96779687	Eh
Final Single Point Energy	-1579.9859761
CPCM Dielectric	-0.02818616	Eh
Nuclear Repulsion	2131.74549311	Eh
Dispersion correction	-0.018179228	Eh

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