triflumizole_E_CONF169_water

Title:	triflumizole_E_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211460
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_CONF169_water
Cl	-4.759894	1.870574	-0.129931
F	-0.420866	-2.010839	1.468692
F	-2.484015	-2.549801	1.214713
F	-1.078871	-2.922766	-0.363537
O	2.601447	1.357048	1.122128
N	2.740194	-1.004792	-0.572195
N	0.537055	-0.600358	-0.939493
N	4.807596	-1.774305	-0.472432
C	1.543062	-0.395022	-0.199173
C	1.561425	0.422393	1.077198
C	2.480811	2.465870	0.237806
C	-0.699196	-0.010557	-0.695036
C	1.972033	3.715491	0.931605
C	-1.705181	-0.684929	0.007475
C	-0.986737	1.239727	-1.236344
C	-2.953424	-0.102701	0.180777
C	2.950687	-1.723038	-1.734358
C	0.567127	3.609587	1.506312
C	3.905661	-1.078645	0.145654
C	-1.427467	-2.040869	0.578835
C	-2.227772	1.824884	-1.064151
C	-3.203861	1.148784	-0.352403
C	4.221282	-2.178592	-1.650943
H	1.700382	-0.256750	1.922234
H	0.579067	0.883872	1.203393
H	1.841198	2.220274	-0.618877
H	3.478046	2.654834	-0.164692
H	2.674551	3.999569	1.719479
H	2.003950	4.519524	0.191744
H	-0.228516	1.760096	-1.805852
H	-3.731537	-0.614400	0.728956
H	2.194412	-1.836615	-2.489815
H	0.506224	2.882905	2.317345
H	0.248334	4.568023	1.916736
H	-0.161087	3.325726	0.743629
H	4.039405	-0.614723	1.107266
H	-2.424416	2.801338	-1.484697
H	4.753305	-2.778405	-2.371358

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	1.729657
F2	C20	1.343872
F3	C20	1.334034
F4	C20	1.336909
O5	C11	1.423399
O5	C10	1.399016
N6	C9	1.394306
N6	C17	1.382320
N6	C19	1.370793
N7	C12	1.391381
N7	C9	1.265815
N8	C23	1.376990
N8	C19	1.295940
C9	C10	1.515793
C10	H24	1.092991
C10	H25	1.092664
C11	C13	1.517157
C11	H26	1.096963
C11	H27	1.091874
C12	C14	1.400109
C12	C15	1.392445
C13	C18	1.521599
C13	H28	1.093150
C13	H29	1.093107
C14	C20	1.497381
C14	C16	1.388212
C15	C21	1.382833
C15	H30	1.081676
C16	C22	1.383190
C16	H31	1.080646
C17	C23	1.352368
C17	H32	1.074973
C18	H35	1.092043
C18	H33	1.090665
C18	H34	1.090264
C19	H36	1.076015
C21	C22	1.384358
C21	H37	1.081199
C23	H38	1.077878

Solvation input


CPCM Dielectric	-0.02571378Eh
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	-1579.96583155	Eh
Nuclear Repulsion	2176.97531798	Eh
Electronic Energy	-3756.94114953	Eh
One Electron Energy	-6495.34888721	Eh
Two Electron Energy	2738.40773768	Eh
Potential Energy	-3154.88644541	Eh
Kinetic Energy	1574.92061386	Eh
Virial Ratio	2.00320347
Dispersion correction	-0.020814578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.55331	-27.44249	-0.88918
y	26.57699	-24.45735	2.11964
z	0.61168	-0.88500	-0.27332
μ [Debye]			5.88371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96583155	Eh
Final Single Point Energy	-1579.98664613
CPCM Dielectric	-0.02571378	Eh
Nuclear Repulsion	2176.97531798	Eh
Dispersion correction	-0.020814578	Eh

Report data

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