triflumizole_E_CONF47_gas

Title:	triflumizole_E_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211688
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_CONF47_gas
Cl	-5.306868	0.754387	0.930103
F	-0.081162	0.156629	-2.025240
F	-0.660395	-1.911075	-1.869604
F	-1.981805	-0.490821	-2.789787
O	2.325405	1.968826	0.933142
N	2.573019	-0.912744	0.938732
N	0.326153	-0.963887	0.654548
N	4.033734	-2.508308	0.490330
C	1.335075	-0.279539	0.989105
C	1.315172	1.169064	1.450907
C	2.182171	2.370861	-0.418963
C	-0.975929	-0.498322	0.712596
C	2.948804	1.505340	-1.405980
C	-1.744027	-0.376208	-0.452956
C	-1.590387	-0.250386	1.939494
C	-3.071556	0.017303	-0.379407
C	3.781520	-0.506822	1.477488
C	2.876000	2.089617	-2.810145
C	2.803925	-2.138361	0.358294
C	-1.117596	-0.662411	-1.786173
C	-2.916723	0.132549	2.015033
C	-3.652848	0.271656	0.851252
C	4.652235	-1.505125	1.193243
H	1.423831	1.183902	2.540864
H	0.321255	1.576579	1.228964
H	2.562272	3.394712	-0.469757
H	1.120662	2.412047	-0.696731
H	3.989815	1.430880	-1.083840
H	2.555959	0.487618	-1.420416
H	-1.020861	-0.385583	2.849979
H	-3.664193	0.125921	-1.276160
H	3.918001	0.429758	1.984780
H	3.288677	3.099465	-2.846649
H	3.439924	1.480253	-3.514976
H	1.847815	2.138292	-3.171779
H	2.018817	-2.678776	-0.144640
H	-3.374628	0.318334	2.976707
H	5.697440	-1.559012	1.451595

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	1.724827
F2	C20	1.342451
F3	C20	1.332350
F4	C20	1.335493
O5	C11	1.417863
O5	C10	1.388622
N6	C9	1.391399
N6	C17	1.384018
N6	C19	1.375632
N7	C12	1.384030
N7	C9	1.264193
N8	C23	1.372227
N8	C19	1.291017
C9	C10	1.520562
C10	H25	1.096904
C10	H24	1.095460
C11	C13	1.520216
C11	H27	1.098022
C11	H26	1.093310
C12	C14	1.401213
C12	C15	1.394385
C13	C18	1.522616
C13	H28	1.092256
C13	H29	1.091006
C14	C20	1.500598
C14	C16	1.386576
C15	C21	1.382575
C15	H30	1.082414
C16	C22	1.384600
C16	H31	1.080362
C17	C23	1.354824
C17	H32	1.073850
C18	H33	1.091525
C18	H35	1.091015
C18	H34	1.089092
C19	H36	1.077676
C21	C22	1.384058
C21	H37	1.081208
C23	H38	1.078009

Total SCF energy

	Value	Units
Total Energy	-1579.95350243	Eh
Nuclear Repulsion	2183.34898847	Eh
Electronic Energy	-3763.30249090	Eh
One Electron Energy	-6508.38116514	Eh
Two Electron Energy	2745.07867424	Eh
Potential Energy	-3154.89758011	Eh
Kinetic Energy	1574.94407768	Eh
Virial Ratio	2.00318070
Dispersion correction	-0.020741741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.33090	-32.70403	-0.37312
y	14.16257	-12.76695	1.39561
z	3.66917	-2.79920	0.86996
μ [Debye]			4.28638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95350243	Eh
Final Single Point Energy	-1579.97424417
Nuclear Repulsion	2183.34898847	Eh
Dispersion correction	-0.020741741	Eh

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