triflumizole_E_CONF29_gas

Title:	triflumizole_E_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211718
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_CONF29_gas
Cl	-4.512111	1.785400	1.011886
F	-2.095646	-1.213227	-2.388931
F	0.006040	-0.873753	-2.117953
F	-0.956831	-2.516447	-1.117919
O	1.402347	1.921670	0.645071
N	2.911370	-1.423393	0.673836
N	0.712281	-0.909122	0.635613
N	4.917182	-2.344422	0.800000
C	1.888042	-0.469814	0.713287
C	2.377932	0.967159	0.845427
C	1.138522	2.217971	-0.713241
C	-0.478065	-0.214777	0.721278
C	-0.020898	3.186905	-0.794148
C	-1.422379	-0.362158	-0.303138
C	-0.834517	0.516878	1.853273
C	-2.657093	0.266939	-0.215777
C	2.737535	-2.777853	0.473935
C	-0.374398	3.505542	-2.239568
C	4.258784	-1.235399	0.867058
C	-1.114877	-1.242010	-1.481135
C	-2.070413	1.122516	1.951880
C	-2.973698	1.009974	0.906622
C	3.979503	-3.314656	0.551715
H	3.224693	1.104903	0.157454
H	2.773947	1.098129	1.859020
H	0.900436	1.309186	-1.277779
H	2.034338	2.655386	-1.178498
H	-0.887107	2.754065	-0.289063
H	0.232272	4.103466	-0.256075
H	-0.133574	0.602864	2.671913
H	-3.382617	0.171681	-1.010388
H	1.766421	-3.198859	0.286668
H	0.466618	3.950945	-2.773502
H	-0.671834	2.607072	-2.782364
H	-1.203936	4.209115	-2.292933
H	4.697951	-0.269510	1.060361
H	-2.327913	1.688890	2.836046
H	4.259485	-4.349287	0.438510

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	1.726001
F2	C20	1.336724
F3	C20	1.340748
F4	C20	1.334576
O5	C11	1.415065
O5	C10	1.379493
N6	C9	1.399310
N6	C17	1.380124
N6	C19	1.374118
N7	C12	1.380716
N7	C9	1.257553
N8	C23	1.371948
N8	C19	1.291479
C9	C10	1.523924
C10	H24	1.099675
C10	H25	1.096062
C11	C13	1.513154
C11	H27	1.100128
C11	H26	1.096028
C12	C14	1.401028
C12	C15	1.394199
C13	C18	1.521753
C13	H29	1.092567
C13	H28	1.092144
C14	C20	1.502123
C14	C16	1.388493
C15	C21	1.379840
C15	H30	1.081150
C16	C22	1.382794
C16	H31	1.080216
C17	C23	1.355246
C17	H32	1.074885
C18	H33	1.091227
C18	H34	1.091029
C18	H35	1.089034
C19	H36	1.078506
C21	C22	1.386057
C21	H37	1.081127
C23	H38	1.077806

Total SCF energy

	Value	Units
Total Energy	-1579.95368801	Eh
Nuclear Repulsion	2203.94857561	Eh
Electronic Energy	-3783.90226361	Eh
One Electron Energy	-6549.70240735	Eh
Two Electron Energy	2765.80014374	Eh
Potential Energy	-3154.90238165	Eh
Kinetic Energy	1574.94869364	Eh
Virial Ratio	2.00317788
Dispersion correction	-0.021155612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.27763	-20.23103	0.04660
y	19.23249	-18.02525	1.20723
z	1.36628	-1.01569	0.35059
μ [Debye]			3.19752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95368801	Eh
Final Single Point Energy	-1579.97484362
Nuclear Repulsion	2203.94857561	Eh
Dispersion correction	-0.021155612	Eh

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