triflumizole_E_CONF162_gas

Title:	triflumizole_E_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211781
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_CONF162_gas
Cl	-4.772717	1.890454	-0.281239
F	-1.159060	-2.962924	-0.046797
F	-0.395498	-1.802651	1.597970
F	-2.473990	-2.348156	1.536509
O	2.411394	1.624739	0.157320
N	2.658554	-1.141687	-0.769662
N	0.434283	-0.772262	-1.027087
N	4.773426	-1.778575	-0.806319
C	1.497671	-0.460030	-0.424537
C	1.627650	0.582514	0.660395
C	2.750092	2.609358	1.108974
C	-0.772454	-0.127592	-0.795316
C	1.599802	3.522489	1.505271
C	-1.749188	-0.686603	0.036913
C	-1.061081	1.061368	-1.461064
C	-2.977417	-0.060252	0.193009
C	2.748068	-2.157571	-1.700945
C	2.073831	4.612194	2.457424
C	3.927166	-0.964648	-0.270332
C	-1.448715	-1.956832	0.776243
C	-2.285469	1.684841	-1.307273
C	-3.241054	1.120532	-0.478883
C	4.050700	-2.528458	-1.701403
H	2.078315	0.122616	1.553659
H	0.624800	0.912767	0.948040
H	3.545702	3.200616	0.650409
H	3.177340	2.140644	2.009121
H	1.170653	3.969280	0.605112
H	0.798597	2.951087	1.982266
H	-0.313884	1.489153	-2.115834
H	-3.733730	-0.483285	0.838331
H	1.887358	-2.504786	-2.243024
H	2.490885	4.190059	3.373377
H	2.846044	5.233061	2.000470
H	1.253842	5.268666	2.745058
H	4.166091	-0.218137	0.468500
H	-2.494383	2.607268	-1.831397
H	4.517289	-3.298193	-2.294458

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	1.725640
F2	C20	1.331734
F3	C20	1.344720
F4	C20	1.335038
O5	C11	1.410616
O5	C10	1.397702
N6	C9	1.389754
N6	C17	1.381058
N6	C19	1.374791
N7	C12	1.387635
N7	C9	1.261487
N8	C23	1.373256
N8	C19	1.290703
C9	C10	1.510255
C10	H24	1.101147
C10	H25	1.094310
C11	C13	1.521192
C11	H27	1.101135
C11	H26	1.092183
C12	C14	1.399681
C12	C15	1.392893
C13	C18	1.522746
C13	H29	1.093597
C13	H28	1.092738
C14	C20	1.500125
C14	C16	1.387526
C15	C21	1.382569
C15	H30	1.081678
C16	C22	1.383905
C16	H31	1.080466
C17	C23	1.354403
C17	H32	1.074816
C18	H33	1.091376
C18	H34	1.091144
C18	H35	1.089069
C19	H36	1.077143
C21	C22	1.384853
C21	H37	1.081306
C23	H38	1.077920

Total SCF energy

	Value	Units
Total Energy	-1579.95619188	Eh
Nuclear Repulsion	2136.65948712	Eh
Electronic Energy	-3716.61567901	Eh
One Electron Energy	-6414.95525736	Eh
Two Electron Energy	2698.33957836	Eh
Potential Energy	-3154.90258223	Eh
Kinetic Energy	1574.94639035	Eh
Virial Ratio	2.00318093
Dispersion correction	-0.018332023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.69353	-31.02629	-0.33276
y	27.85411	-26.33772	1.51639
z	5.46446	-5.02223	0.44223
μ [Debye]			4.10305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95619188	Eh
Final Single Point Energy	-1579.97452391
Nuclear Repulsion	2136.65948712	Eh
Dispersion correction	-0.018332023	Eh

Report data

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