triflumizole_E_CONF77_water

Title:	triflumizole_E_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211341
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_CONF77_water
Cl	-4.504352	2.000086	-0.552033
F	-0.158126	-1.626914	1.723560
F	-2.258158	-2.057505	1.673246
F	-0.981426	-2.786837	0.111213
O	1.412154	1.962456	0.412580
N	2.969803	-1.047897	-0.958977
N	0.757876	-0.636192	-0.773986
N	4.992751	-1.809640	-1.412939
C	1.922355	-0.160364	-0.676201
C	2.358972	1.245748	-0.310081
C	1.414838	1.680387	1.803861
C	-0.436158	0.052092	-0.674468
C	0.548114	2.689408	2.524050
C	-1.460899	-0.481869	0.117600
C	-0.719071	1.167389	-1.462857
C	-2.709811	0.123047	0.161529
C	2.830669	-2.392623	-1.239978
C	-0.924482	2.622413	2.150934
C	4.302107	-0.761924	-1.084527
C	-1.213006	-1.732823	0.903770
C	-1.964384	1.762282	-1.436124
C	-2.950013	1.243396	-0.611101
C	4.081252	-2.835911	-1.507526
H	2.566840	1.784329	-1.240283
H	3.303897	1.192253	0.241907
H	2.441442	1.732538	2.187735
H	1.050936	0.663941	1.996600
H	0.664255	2.502008	3.594187
H	0.941170	3.694295	2.346613
H	0.041076	1.563949	-2.122489
H	-3.498300	-0.273774	0.784840
H	1.878535	-2.891096	-1.206905
H	-1.337486	1.634246	2.358019
H	-1.503861	3.346306	2.724921
H	-1.089606	2.833619	1.094929
H	4.712440	0.223602	-0.939478
H	-2.160214	2.628395	-2.053209
H	4.384242	-3.838984	-1.760313

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	1.729751
F2	C20	1.340166
F3	C20	1.337854
F4	C20	1.338925
O5	C11	1.419589
O5	C10	1.390098
N6	C9	1.401722
N6	C17	1.380800
N6	C19	1.368421
N7	C12	1.381794
N7	C9	1.261739
N8	C23	1.375867
N8	C19	1.297132
C9	C10	1.517178
C10	H25	1.095644
C10	H24	1.094785
C11	C13	1.512616
C11	H26	1.097267
C11	H27	1.096693
C12	C14	1.400921
C12	C15	1.394806
C13	C18	1.520606
C13	H29	1.093515
C13	H28	1.092612
C14	C20	1.498132
C14	C16	1.388393
C15	C21	1.380368
C15	H30	1.081757
C16	C22	1.381968
C16	H31	1.080601
C17	C23	1.353530
C17	H32	1.075234
C18	H33	1.090839
C18	H34	1.090487
C18	H35	1.089505
C19	H36	1.077346
C21	C22	1.386135
C21	H37	1.081339
C23	H38	1.077896

Solvation input


CPCM Dielectric	-0.02899581Eh
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	-1579.96579964	Eh
Nuclear Repulsion	2205.86421218	Eh
Electronic Energy	-3785.83001182	Eh
One Electron Energy	-6553.77575324	Eh
Two Electron Energy	2767.94574142	Eh
Potential Energy	-3154.89084399	Eh
Kinetic Energy	1574.92504435	Eh
Virial Ratio	2.00320063
Dispersion correction	-0.021737238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.06464	-20.64856	0.41608
y	19.13456	-17.35471	1.77986
z	4.94605	-4.79250	0.15355
μ [Debye]			4.66238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96579964	Eh
Final Single Point Energy	-1579.98753688
CPCM Dielectric	-0.02899581	Eh
Nuclear Repulsion	2205.86421218	Eh
Dispersion correction	-0.021737238	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License