triflumizole_E_CONF72_water

Title:	triflumizole_E_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211346
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_CONF72_water
Cl	-5.144268	1.512686	-0.051767
F	-0.545738	-2.127850	1.400213
F	-2.553344	-2.803626	1.046116
F	-1.086998	-2.943871	-0.514353
O	2.214600	1.526806	1.397137
N	2.590718	-0.664689	-0.439848
N	0.361454	-0.456297	-0.829671
N	4.143526	-1.557804	-1.730269
C	1.330943	-0.204748	-0.056120
C	1.256086	0.518818	1.272335
C	1.969720	2.656036	0.575633
C	-0.923188	0.017582	-0.583764
C	3.129120	3.618431	0.705180
C	-1.896288	-0.795075	0.009200
C	-1.286094	1.291414	-1.013875
C	-3.194198	-0.331208	0.174497
C	3.735356	-0.762082	0.329650
C	4.452337	3.039304	0.226493
C	2.909844	-1.165653	-1.674213
C	-1.525676	-2.166885	0.481318
C	-2.577381	1.757923	-0.850587
C	-3.524481	0.940768	-0.256798
C	4.666951	-1.316667	-0.479878
H	1.431026	-0.204770	2.072625
H	0.241067	0.906191	1.409226
H	1.031065	3.138687	0.875442
H	1.858501	2.359269	-0.477081
H	2.878270	4.505037	0.118602
H	3.212866	3.952229	1.743055
H	-0.546154	1.922308	-1.488240
H	-3.948990	-0.950496	0.637789
H	3.791872	-0.452018	1.356895
H	5.246184	3.784628	0.283111
H	4.763992	2.183498	0.824894
H	4.385275	2.707297	-0.811296
H	2.197341	-1.203045	-2.480897
H	-2.836664	2.752232	-1.186894
H	5.688878	-1.556394	-0.235466

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	1.729982
F2	C20	1.343938
F3	C20	1.334368
F4	C20	1.336977
O5	C11	1.417743
O5	C10	1.396554
N6	C9	1.394929
N6	C17	1.382682
N6	C19	1.369841
N7	C12	1.391164
N7	C9	1.265530
N8	C23	1.376807
N8	C19	1.295722
C9	C10	1.514577
C10	H25	1.095016
C10	H24	1.092999
C11	C13	1.512347
C11	H27	1.099385
C11	H26	1.097229
C12	C14	1.399622
C12	C15	1.392603
C13	C18	1.521655
C13	H29	1.093444
C13	H28	1.092277
C14	C20	1.497368
C14	C16	1.388188
C15	C21	1.382648
C15	H30	1.081924
C16	C22	1.383122
C16	H31	1.080679
C17	C23	1.353059
C17	H32	1.074507
C18	H35	1.091665
C18	H33	1.090370
C18	H34	1.089778
C19	H36	1.076939
C21	C22	1.384675
C21	H37	1.081194
C23	H38	1.077748

Solvation input


CPCM Dielectric	-0.02649312Eh
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	-1579.96887342	Eh
Nuclear Repulsion	2155.58180909	Eh
Electronic Energy	-3735.55068252	Eh
One Electron Energy	-6452.64432114	Eh
Two Electron Energy	2717.09363863	Eh
Potential Energy	-3154.89068074	Eh
Kinetic Energy	1574.92180732	Eh
Virial Ratio	2.00320465
Dispersion correction	-0.020154554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.29043	-38.81257	-0.52214
y	27.63875	-25.34735	2.29140
z	0.64186	0.33604	0.97789
μ [Debye]			6.47008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96887342	Eh
Final Single Point Energy	-1579.98902798
CPCM Dielectric	-0.02649312	Eh
Nuclear Repulsion	2155.58180909	Eh
Dispersion correction	-0.020154554	Eh

Report data

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