triflumizole_E_CONF74_water

Title:	triflumizole_E_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211344
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_CONF74_water
Cl	-4.686858	1.833283	-0.294728
F	0.185412	-1.306524	1.559146
F	-1.857946	-1.866700	1.894433
F	-0.776826	-2.697096	0.235367
O	0.987732	1.704573	0.320515
N	2.816011	-1.074247	-1.118368
N	0.605519	-0.591577	-1.234373
N	4.871415	-1.875418	-1.214375
C	1.726465	-0.271862	-0.754765
C	2.078170	0.856979	0.177904
C	1.254508	2.857713	1.100489
C	-0.607567	0.023071	-0.960124
C	1.271571	2.599109	2.596686
C	-1.433791	-0.444312	0.067243
C	-1.089067	1.022289	-1.802601
C	-2.687035	0.119038	0.274042
C	2.765884	-2.189712	-1.929962
C	-0.045402	2.053928	3.126020
C	4.118065	-0.943384	-0.719165
C	-0.974832	-1.572879	0.935826
C	-2.335043	1.581768	-1.603226
C	-3.124776	1.132202	-0.556226
C	4.034871	-2.658882	-1.975006
H	2.940916	1.392011	-0.242022
H	2.413724	0.418950	1.127932
H	0.457029	3.563673	0.860222
H	2.200382	3.315954	0.784779
H	2.093428	1.928395	2.862860
H	1.498966	3.553394	3.079241
H	-0.471254	1.369821	-2.619148
H	-3.325074	-0.227733	1.074362
H	1.855559	-2.533089	-2.386482
H	-0.292107	1.092893	2.676639
H	-0.006751	1.912813	4.206412
H	-0.869339	2.737100	2.911830
H	4.460471	-0.155544	-0.068843
H	-2.684564	2.365597	-2.261136
H	4.398071	-3.519539	-2.512656

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	1.732050
F2	C20	1.343741
F3	C20	1.336094
F4	C20	1.339296
O5	C11	1.417484
O5	C10	1.388455
N6	C9	1.401121
N6	C17	1.380384
N6	C19	1.368149
N7	C12	1.387293
N7	C9	1.260461
N8	C23	1.375566
N8	C19	1.296710
C9	C10	1.505938
C10	H25	1.098644
C10	H24	1.098603
C11	C13	1.518477
C11	H27	1.097422
C11	H26	1.091824
C12	C14	1.398777
C12	C15	1.392855
C13	C18	1.520472
C13	H28	1.093689
C13	H29	1.093265
C14	C20	1.496243
C14	C16	1.389514
C15	C21	1.380298
C15	H30	1.081305
C16	C22	1.381109
C16	H31	1.080674
C17	C23	1.353690
C17	H32	1.074714
C18	H35	1.091546
C18	H34	1.090254
C18	H33	1.089218
C19	H36	1.077429
C21	C22	1.386361
C21	H37	1.081387
C23	H38	1.077828

Solvation input


CPCM Dielectric	-0.02750080Eh
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	-1579.96437155	Eh
Nuclear Repulsion	2204.65896195	Eh
Electronic Energy	-3784.62333350	Eh
One Electron Energy	-6551.59347096	Eh
Two Electron Energy	2766.97013746	Eh
Potential Energy	-3154.88947518	Eh
Kinetic Energy	1574.92510363	Eh
Virial Ratio	2.00319969
Dispersion correction	-0.020335352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.56972	-22.08971	0.48001
y	19.17728	-17.01752	2.15976
z	5.86776	-5.64525	0.22250
μ [Debye]			5.65199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96437155	Eh
Final Single Point Energy	-1579.9847069
CPCM Dielectric	-0.0275008	Eh
Nuclear Repulsion	2204.65896195	Eh
Dispersion correction	-0.020335352	Eh

Report data

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