triflumizole_E_CONF87_gas

Title:	triflumizole_E_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211663
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_CONF87_gas
Cl	-4.999659	1.663588	0.318154
F	-1.072645	-2.924476	0.624052
F	-2.649545	-2.770978	-0.826365
F	-0.652007	-2.176222	-1.349355
O	2.242887	1.307624	-1.605267
N	2.643343	-0.879385	0.294522
N	0.467516	-0.492774	0.805767
N	4.161838	-1.934972	1.503958
C	1.398515	-0.352605	-0.035462
C	1.283486	0.320475	-1.392198
C	2.107184	2.437999	-0.772701
C	-0.809778	0.016894	0.628055
C	3.160705	3.458241	-1.148295
C	-1.845970	-0.765877	0.104365
C	-1.105884	1.305784	1.067198
C	-3.132324	-0.253318	0.011217
C	3.798222	-0.925627	-0.468866
C	3.062633	4.706342	-0.282976
C	2.941817	-1.514622	1.477771
C	-1.558014	-2.164482	-0.355717
C	-2.386025	1.818263	0.971327
C	-3.397059	1.035117	0.440105
C	4.706648	-1.576231	0.296365
H	0.265850	0.714191	-1.498000
H	1.418139	-0.436827	-2.168960
H	2.224601	2.163109	0.286484
H	1.101972	2.872094	-0.880394
H	4.149575	3.006545	-1.041194
H	3.046617	3.722315	-2.202089
H	-0.315623	1.905460	1.499133
H	-3.934642	-0.851255	-0.396194
H	3.878134	-0.487815	-1.446156
H	3.826067	5.433082	-0.556811
H	2.093430	5.195782	-0.391563
H	3.199217	4.473564	0.774199
H	2.205580	-1.629176	2.255995
H	-2.596494	2.822390	1.312739
H	5.729926	-1.807643	0.048601

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	1.725739
F2	C20	1.331586
F3	C20	1.334461
F4	C20	1.344732
O5	C11	1.410436
O5	C10	1.392951
N6	C9	1.391396
N6	C17	1.385152
N6	C19	1.375751
N7	C12	1.386659
N7	C9	1.262566
N8	C23	1.372514
N8	C19	1.290671
C9	C10	1.518881
C10	H24	1.096262
C10	H25	1.093159
C11	C13	1.513893
C11	H26	1.100556
C11	H27	1.100222
C12	C14	1.400241
C12	C15	1.393471
C13	C18	1.521891
C13	H28	1.092412
C13	H29	1.092352
C14	C20	1.500230
C14	C16	1.387840
C15	C21	1.382240
C15	H30	1.081985
C16	C22	1.383508
C16	H31	1.080383
C17	C23	1.354290
C17	H32	1.073853
C18	H34	1.091191
C18	H35	1.091082
C18	H33	1.089022
C19	H36	1.077404
C21	C22	1.384812
C21	H37	1.081263
C23	H38	1.077978

Total SCF energy

	Value	Units
Total Energy	-1579.95725535	Eh
Nuclear Repulsion	2143.92887557	Eh
Electronic Energy	-3723.88613092	Eh
One Electron Energy	-6429.32387486	Eh
Two Electron Energy	2705.43774393	Eh
Potential Energy	-3154.90533275	Eh
Kinetic Energy	1574.94807739	Eh
Virial Ratio	2.00318054
Dispersion correction	-0.019184507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.42608	-35.57274	-0.14666
y	30.42503	-28.71388	1.71115
z	-2.97607	2.28243	-0.69364
μ [Debye]			4.70795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95725535	Eh
Final Single Point Energy	-1579.97643986
Nuclear Repulsion	2143.92887557	Eh
Dispersion correction	-0.019184507	Eh

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