triflumizole_E_CONF363_water

Title:	triflumizole_E_CONF363_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211381
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_CONF363_water
Cl	-5.394707	0.874822	0.749982
F	-0.143316	-0.304079	-1.885893
F	-0.624570	-2.314288	-1.294550
F	-1.991773	-1.200484	-2.518631
O	2.020480	1.520713	-0.538664
N	2.467000	-0.825294	0.886172
N	0.205586	-0.952683	1.030069
N	3.954640	-2.454478	0.864863
C	1.212663	-0.213779	0.833673
C	1.209478	1.266047	0.568731
C	2.189289	2.901593	-0.795749
C	-1.096064	-0.470303	0.936489
C	3.206315	3.080318	-1.901185
C	-1.819358	-0.566160	-0.257950
C	-1.731263	0.034349	2.067401
C	-3.141965	-0.147865	-0.313228
C	3.700205	-0.232585	1.073099
C	4.589653	2.554734	-1.546549
C	2.693629	-2.168807	0.767458
C	-1.149714	-1.098633	-1.487410
C	-3.049187	0.450244	2.017004
C	-3.746350	0.356926	0.823934
C	4.592160	-1.251522	1.067278
H	1.571657	1.776429	1.474313
H	0.180169	1.608687	0.414775
H	2.528884	3.417400	0.113351
H	1.230700	3.353151	-1.081962
H	2.841919	2.603608	-2.815159
H	3.261216	4.149912	-2.116697
H	-1.185211	0.097350	2.998863
H	-3.704698	-0.209787	-1.233787
H	3.837553	0.824235	1.215147
H	4.589247	1.475869	-1.389857
H	5.302912	2.768127	-2.343164
H	4.967372	3.021624	-0.634635
H	1.895271	-2.870057	0.590530
H	-3.522638	0.844595	2.905423
H	5.660429	-1.188438	1.195649

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	1.729383
F2	C20	1.342737
F3	C20	1.338203
F4	C20	1.335235
O5	C11	1.414715
O5	C10	1.396031
N6	C9	1.396448
N6	C17	1.380956
N6	C19	1.367655
N7	C12	1.391309
N7	C9	1.264419
N8	C23	1.376411
N8	C19	1.296628
C9	C10	1.503359
C10	H24	1.100792
C10	H25	1.095711
C11	C13	1.512704
C11	H26	1.099020
C11	H27	1.097595
C12	C14	1.399653
C12	C15	1.391802
C13	C18	1.521719
C13	H28	1.093337
C13	H29	1.092470
C14	C20	1.497839
C14	C16	1.388278
C15	C21	1.382907
C15	H30	1.081556
C16	C22	1.383197
C16	H31	1.080709
C17	C23	1.354197
C17	H32	1.075133
C18	H35	1.091900
C18	H34	1.090353
C18	H33	1.090184
C19	H36	1.077233
C21	C22	1.384977
C21	H37	1.081183
C23	H38	1.077802

Solvation input


CPCM Dielectric	-0.02933270Eh
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	-1579.96759084	Eh
Nuclear Repulsion	2155.96848725	Eh
Electronic Energy	-3735.93607809	Eh
One Electron Energy	-6454.07132405	Eh
Two Electron Energy	2718.13524596	Eh
Potential Energy	-3154.89073741	Eh
Kinetic Energy	1574.92314657	Eh
Virial Ratio	2.00320298
Dispersion correction	-0.019068508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.40680	-37.84638	-0.43959
y	22.71514	-19.57130	3.14384
z	3.78448	-2.59057	1.19391
μ [Debye]			8.62055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96759084	Eh
Final Single Point Energy	-1579.98665935
CPCM Dielectric	-0.0293327	Eh
Nuclear Repulsion	2155.96848725	Eh
Dispersion correction	-0.019068508	Eh

Report data

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