triflumizole_E_CONF312_gas

Title:	triflumizole_E_CONF312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211712
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_CONF312_gas
Cl	-5.224530	1.186604	0.683865
F	0.022647	-0.198132	-1.945690
F	-0.786609	-2.174829	-1.678974
F	-1.900668	-0.695426	-2.767883
O	2.280563	1.340677	-0.204028
N	2.444871	-1.240461	0.937122
N	0.181287	-1.163572	0.836471
N	4.570329	-1.743710	1.267882
C	1.262992	-0.513904	0.852205
C	1.393956	0.990287	0.810376
C	2.429423	2.733720	-0.353594
C	-1.066539	-0.560858	0.775722
C	3.440092	3.015009	-1.445313
C	-1.758850	-0.433946	-0.434686
C	-1.695332	-0.151333	1.949389
C	-3.036545	0.105853	-0.455754
C	2.540092	-2.616979	0.868308
C	3.633814	4.510723	-1.650315
C	3.717718	-0.778870	1.180882
C	-1.105796	-0.880798	-1.710139
C	-2.969022	0.386301	1.929119
C	-3.635717	0.515610	0.722734
C	3.849845	-2.895704	1.068855
H	1.737288	1.346240	1.796383
H	0.399008	1.424198	0.652982
H	2.761362	3.188812	0.592844
H	1.463351	3.196390	-0.604522
H	4.392087	2.546245	-1.185607
H	3.104494	2.548589	-2.373956
H	-1.178020	-0.275038	2.891604
H	-3.573787	0.211315	-1.387152
H	1.680284	-3.234237	0.681710
H	2.702743	5.000046	-1.940068
H	3.993794	4.997573	-0.742619
H	4.362614	4.706885	-2.435379
H	3.952184	0.267483	1.276960
H	-3.440378	0.700630	2.850060
H	4.323947	-3.863726	1.079191

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	1.725129
F2	C20	1.339739
F3	C20	1.333180
F4	C20	1.336041
O5	C11	1.408935
O5	C10	1.392071
N6	C9	1.389940
N6	C17	1.381522
N6	C19	1.375727
N7	C12	1.387092
N7	C9	1.261904
N8	C23	1.373244
N8	C19	1.290516
C9	C10	1.510461
C10	H24	1.103082
C10	H25	1.096801
C11	C13	1.514076
C11	H26	1.101380
C11	H27	1.100147
C12	C14	1.400175
C12	C15	1.393049
C13	C18	1.522076
C13	H28	1.092466
C13	H29	1.092040
C14	C20	1.500979
C14	C16	1.387203
C15	C21	1.382660
C15	H30	1.081981
C16	C22	1.384103
C16	H31	1.080395
C17	C23	1.354016
C17	H32	1.074754
C18	H34	1.091110
C18	H33	1.091003
C18	H35	1.089015
C19	H36	1.076596
C21	C22	1.384402
C21	H37	1.081255
C23	H38	1.077936

Total SCF energy

	Value	Units
Total Energy	-1579.95610820	Eh
Nuclear Repulsion	2133.42690323	Eh
Electronic Energy	-3713.38301143	Eh
One Electron Energy	-6408.71899247	Eh
Two Electron Energy	2695.33598104	Eh
Potential Energy	-3154.90523011	Eh
Kinetic Energy	1574.94912191	Eh
Virial Ratio	2.00317914
Dispersion correction	-0.017789648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.22771	-34.68944	-0.46172
y	22.27785	-20.88721	1.39064
z	6.31250	-5.63498	0.67752
μ [Debye]			4.10334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9561082	Eh
Final Single Point Energy	-1579.97389785
Nuclear Repulsion	2133.42690323	Eh
Dispersion correction	-0.017789648	Eh

Report data

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