triflumizole_E_CONF128_water

Title:	triflumizole_E_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211483
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_CONF128_water
Cl	-4.659066	1.700755	0.871431
F	-1.965263	-1.062240	-2.538805
F	0.103603	-0.788281	-2.041285
F	-0.970623	-2.483816	-1.274897
O	1.141170	1.796689	0.738273
N	2.777021	-1.486343	0.701313
N	0.561610	-1.032493	0.752890
N	4.822656	-2.318314	0.694568
C	1.727263	-0.555817	0.712449
C	2.188305	0.885768	0.672017
C	0.727541	2.358591	-0.498389
C	-0.629960	-0.327117	0.770583
C	1.567448	3.559579	-0.892985
C	-1.486506	-0.390937	-0.334221
C	-1.069769	0.329219	1.919423
C	-2.724389	0.241655	-0.305071
C	2.642549	-2.859676	0.665246
C	1.078636	4.173319	-2.195808
C	4.119742	-1.228139	0.714858
C	-1.080348	-1.176320	-1.543555
C	-2.301646	0.948754	1.956403
C	-3.118599	0.911955	0.835740
C	3.906659	-3.344306	0.660957
H	2.808824	1.019727	-0.222644
H	2.843956	1.048776	1.533343
H	-0.314647	2.656905	-0.361617
H	0.744434	1.607988	-1.295921
H	1.528508	4.302564	-0.092750
H	2.615196	3.263487	-0.998953
H	-0.433713	0.354003	2.793337
H	-3.383963	0.210344	-1.160487
H	1.683540	-3.344637	0.636993
H	1.133212	3.460083	-3.019821
H	0.042760	4.506888	-2.115664
H	1.681102	5.038475	-2.471170
H	4.528588	-0.231773	0.745681
H	-2.617593	1.461806	2.854020
H	4.213410	-4.377183	0.633916

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	1.731045
F2	C20	1.336642
F3	C20	1.341659
F4	C20	1.339314
O5	C11	1.419914
O5	C10	1.389481
N6	C9	1.402852
N6	C17	1.380372
N6	C19	1.367389
N7	C12	1.384813
N7	C9	1.260001
N8	C23	1.375805
N8	C19	1.297298
C9	C10	1.514055
C10	H24	1.096999
C10	H25	1.094684
C11	C13	1.517736
C11	H27	1.095330
C11	H26	1.092636
C12	C14	1.399406
C12	C15	1.394289
C13	C18	1.520842
C13	H29	1.093927
C13	H28	1.092666
C14	C20	1.498092
C14	C16	1.390459
C15	C21	1.379388
C15	H30	1.081160
C16	C22	1.380635
C16	H31	1.080627
C17	C23	1.353831
C17	H32	1.075027
C18	H34	1.091206
C18	H33	1.091184
C18	H35	1.089626
C19	H36	1.077428
C21	C22	1.387318
C21	H37	1.081093
C23	H38	1.077804

Solvation input


CPCM Dielectric	-0.02858284Eh
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	-1579.96480703	Eh
Nuclear Repulsion	2180.83571891	Eh
Electronic Energy	-3760.80052595	Eh
One Electron Energy	-6503.54574831	Eh
Two Electron Energy	2742.74522237	Eh
Potential Energy	-3154.88572882	Eh
Kinetic Energy	1574.92092178	Eh
Virial Ratio	2.00320263
Dispersion correction	-0.019825893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.03196	-24.77643	0.25553
y	21.34299	-19.58796	1.75503
z	1.98876	-1.60527	0.38349
μ [Debye]			4.61215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96480703	Eh
Final Single Point Energy	-1579.98463293
CPCM Dielectric	-0.02858284	Eh
Nuclear Repulsion	2180.83571891	Eh
Dispersion correction	-0.019825893	Eh

Report data

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