triflumizole_E_CONF194_water

Title:	triflumizole_E_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432812
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF194_water
Cl	-4.904948	1.709486	0.514303
F	-2.744119	-2.599012	-1.321614
F	-0.693786	-2.051965	-1.656255
F	-1.256709	-3.084084	0.145756
O	2.191403	1.785838	-0.403945
N	2.643956	-1.052300	0.233444
N	0.430316	-0.793142	0.675098
N	4.784332	-1.570801	0.083799
C	1.435487	-0.390204	0.022201
C	1.465754	0.733156	-0.979109
C	2.366484	2.870704	-1.297652
C	-0.807746	-0.169017	0.575076
C	3.157781	3.963821	-0.614936
C	-1.879595	-0.819673	-0.046262
C	-1.027558	1.071755	1.167323
C	-3.138374	-0.237550	-0.069217
C	2.842113	-2.144137	1.055823
C	2.478466	4.534633	0.620717
C	3.860394	-0.757446	-0.321872
C	-1.646913	-2.139028	-0.715426
C	-2.282281	1.654181	1.150982
C	-3.330830	0.992687	0.534887
C	4.156854	-2.443383	0.944151
H	0.441963	1.032041	-1.227372
H	1.923442	0.378304	-1.912228
H	1.389006	3.255620	-1.618419
H	2.891418	2.531100	-2.199734
H	4.153865	3.590701	-0.362180
H	3.307108	4.755286	-1.353067
H	-0.208184	1.580097	1.657814
H	-3.969093	-0.730836	-0.553511
H	2.045472	-2.596781	1.618094
H	3.057932	5.359818	1.035321
H	1.484461	4.918439	0.383434
H	2.366076	3.787978	1.406571
H	4.015134	0.056721	-1.009552
H	-2.433550	2.618374	1.616181
H	4.693097	-3.241210	1.431650

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	1.729761
F2	C20	1.335257
F3	C20	1.342084
F4	C20	1.336796
O5	C11	1.416439
O5	C10	1.401970
N6	C17	1.381188
N6	C19	1.369320
N6	C9	1.394056
N7	C12	1.390084
N7	C9	1.264517
N8	C19	1.296062
N8	C23	1.376711
C9	C10	1.505150
C10	H24	1.095041
C10	H25	1.098230
C11	C13	1.512335
C11	H27	1.097560
C11	H26	1.098415
C12	C15	1.392332
C12	C14	1.399384
C13	H28	1.093292
C13	H29	1.092498
C13	C18	1.521228
C14	C16	1.387054
C14	C20	1.497538
C15	H30	1.081835
C15	C21	1.383408
C16	H31	1.080725
C16	C22	1.384003
C17	C23	1.352983
C17	H32	1.075022
C18	H34	1.091630
C18	H33	1.090233
C18	H35	1.089813
C19	H36	1.076901
C21	C22	1.384414
C21	H37	1.081185
C23	H38	1.077840

Solvation input


CPCM Dielectric	-0.02598840Eh
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	-1579.96916721	Eh
Nuclear Repulsion	2130.03072996	Eh
Electronic Energy	-3709.99989717	Eh
One Electron Energy	-6401.82571827	Eh
Two Electron Energy	2691.82582111	Eh
Potential Energy	-3154.90007607	Eh
Kinetic Energy	1574.93090886	Eh
Virial Ratio	2.00319903
Dispersion correction	-0.018220361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.63195	-35.14745	-0.51549
y	30.41269	-28.36978	2.04291
z	1.05454	-1.73832	-0.68378
μ [Debye]			5.63041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96916721	Eh
Final Single Point Energy	-1579.98738757
CPCM Dielectric	-0.0259884	Eh
Nuclear Repulsion	2130.03072996	Eh
Dispersion correction	-0.018220361	Eh

Report data

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