triflumizole_E_CONF85_water

Title:	triflumizole_E_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211335
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_CONF85_water
Cl	-4.427106	2.126985	-0.294054
F	-0.185969	-1.711349	1.655113
F	-2.259811	-2.205922	1.413640
F	-0.845864	-2.739943	-0.110449
O	1.099044	1.044100	1.409367
N	2.887946	-1.345280	-0.726396
N	0.781226	-0.555311	-0.976900
N	4.847918	-2.361285	-0.787340
C	1.825889	-0.551796	-0.271841
C	2.112919	0.176172	1.023933
C	1.272335	2.371589	0.940791
C	-0.412388	0.101994	-0.724805
C	0.117991	3.222150	1.420686
C	-1.418201	-0.464898	0.069809
C	-0.703679	1.271341	-1.426652
C	-2.648965	0.163923	0.202409
C	2.893134	-2.123144	-1.866793
C	0.205919	4.630455	0.853671
C	4.099697	-1.538644	-0.120656
C	-1.180128	-1.774296	0.755667
C	-1.926101	1.902164	-1.293724
C	-2.891319	1.347790	-0.469614
C	4.102612	-2.731226	-1.882125
H	3.070167	0.700918	0.917042
H	2.252645	-0.572686	1.808329
H	1.328120	2.394579	-0.154941
H	2.222302	2.776577	1.313882
H	-0.824038	2.760551	1.115807
H	0.119424	3.256387	2.512898
H	0.042586	1.691894	-2.086626
H	-3.424778	-0.265026	0.820440
H	2.058431	-2.166667	-2.542164
H	1.137421	5.120899	1.140924
H	0.159766	4.621404	-0.236717
H	-0.615486	5.249718	1.212112
H	4.382436	-1.061739	0.802878
H	-2.120993	2.816577	-1.836882
H	4.483400	-3.416562	-2.621541

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	1.731071
F2	C20	1.342132
F3	C20	1.336018
F4	C20	1.339539
O5	C11	1.418387
O5	C10	1.389173
N6	C9	1.401500
N6	C17	1.380436
N6	C19	1.368448
N7	C12	1.385755
N7	C9	1.260334
N8	C23	1.375097
N8	C19	1.296549
C9	C10	1.513722
C10	H24	1.096863
C10	H25	1.093430
C11	C13	1.512039
C11	H27	1.098021
C11	H26	1.097392
C12	C14	1.401584
C12	C15	1.394565
C13	C18	1.520710
C13	H29	1.092749
C13	H28	1.092448
C14	C20	1.497198
C14	C16	1.388445
C15	C21	1.382000
C15	H30	1.081361
C16	C22	1.382712
C16	H31	1.080669
C17	C23	1.353823
C17	H32	1.074593
C18	H34	1.091402
C18	H33	1.091213
C18	H35	1.089345
C19	H36	1.077170
C21	C22	1.384967
C21	H37	1.081275
C23	H38	1.077692

Solvation input


CPCM Dielectric	-0.02977032Eh
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	-1579.96751510	Eh
Nuclear Repulsion	2205.29123485	Eh
Electronic Energy	-3785.25874995	Eh
One Electron Energy	-6552.58865252	Eh
Two Electron Energy	2767.32990257	Eh
Potential Energy	-3154.88275285	Eh
Kinetic Energy	1574.91523775	Eh
Virial Ratio	2.00320797
Dispersion correction	-0.021039726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.52397	-22.03055	0.49342
y	25.67201	-23.54748	2.12453
z	-0.36880	0.27328	-0.09552
μ [Debye]			5.54917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9675151	Eh
Final Single Point Energy	-1579.98855482
CPCM Dielectric	-0.02977032	Eh
Nuclear Repulsion	2205.29123485	Eh
Dispersion correction	-0.021039726	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License