triflumizole_E_CONF171_water

Title:	triflumizole_E_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211459
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_CONF171_water
Cl	-4.977425	1.623738	-0.548027
F	-0.201577	-1.280292	1.754099
F	-2.223304	-1.992324	1.865360
F	-0.908984	-2.747310	0.347882
O	2.700412	1.749942	0.460474
N	2.723031	-0.669381	-1.056571
N	0.459996	-0.610211	-1.002045
N	4.839257	-1.107807	-1.506792
C	1.537800	0.034404	-0.839074
C	1.654697	1.489693	-0.429657
C	2.606623	1.134160	1.740976
C	-0.793845	-0.034873	-0.856654
C	2.064235	2.062169	2.810622
C	-1.694167	-0.540980	0.090309
C	-1.226249	0.975457	-1.713321
C	-2.977269	-0.022926	0.188826
C	2.820877	-2.041401	-1.194511
C	0.621315	2.500515	2.606710
C	3.981915	-0.167430	-1.258273
C	-1.259377	-1.640099	1.010547
C	-2.507121	1.489015	-1.625040
C	-3.374212	0.987559	-0.669920
C	4.124610	-2.284019	-1.460596
H	0.684824	1.804853	-0.034757
H	1.836142	2.090442	-1.325113
H	3.618389	0.821351	2.006599
H	1.999100	0.222686	1.698168
H	2.150283	1.525794	3.759265
H	2.714110	2.936841	2.896404
H	-0.554398	1.354396	-2.472382
H	-3.672650	-0.399788	0.925179
H	1.973227	-2.692634	-1.076399
H	0.265734	3.067789	3.467171
H	0.504831	3.143898	1.733949
H	-0.043760	1.642510	2.485642
H	4.210048	0.883825	-1.232374
H	-2.818831	2.274380	-2.299395
H	4.596157	-3.239712	-1.622522

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	1.729125
F2	C20	1.342115
F3	C20	1.335636
F4	C20	1.337093
O5	C11	1.423963
O5	C10	1.397706
N6	C9	1.395489
N6	C17	1.382404
N6	C19	1.370192
N7	C12	1.387180
N7	C9	1.266392
N8	C23	1.377073
N8	C19	1.296575
C9	C10	1.516296
C10	H24	1.093584
C10	H25	1.093464
C11	C13	1.516419
C11	H27	1.096221
C11	H26	1.091822
C12	C14	1.401236
C12	C15	1.393420
C13	C18	1.521757
C13	H28	1.093172
C13	H29	1.093045
C14	C20	1.497980
C14	C16	1.387241
C15	C21	1.382812
C15	H30	1.082198
C16	C22	1.384228
C16	H31	1.080646
C17	C23	1.352547
C17	H32	1.075437
C18	H35	1.092316
C18	H34	1.090515
C18	H33	1.090243
C19	H36	1.076036
C21	C22	1.384037
C21	H37	1.081072
C23	H38	1.077927

Solvation input


CPCM Dielectric	-0.02614250Eh
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	-1579.96531284	Eh
Nuclear Repulsion	2181.49068674	Eh
Electronic Energy	-3761.45599958	Eh
One Electron Energy	-6504.57847858	Eh
Two Electron Energy	2743.12247900	Eh
Potential Energy	-3154.88293113	Eh
Kinetic Energy	1574.91761829	Eh
Virial Ratio	2.00320505
Dispersion correction	-0.020561608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.22601	-27.22541	-0.99940
y	17.87437	-16.33267	1.54170
z	5.31474	-5.29711	0.01763
μ [Debye]			4.67023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96531284	Eh
Final Single Point Energy	-1579.98587445
CPCM Dielectric	-0.0261425	Eh
Nuclear Repulsion	2181.49068674	Eh
Dispersion correction	-0.020561608	Eh

Report data

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