triflumizole_E_CONF232_gas

Title:	triflumizole_E_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211736
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_CONF232_gas
Cl	-4.591453	2.019921	-0.256904
F	-1.276319	-3.027578	-0.350359
F	-0.556144	-2.131012	1.469615
F	-2.654854	-2.523339	1.217317
O	2.374740	1.664960	0.144025
N	2.748858	-1.233071	-0.579163
N	0.531593	-0.830488	-0.869098
N	4.002985	-2.834352	-1.435976
C	1.599459	-0.511767	-0.277349
C	1.743128	0.577337	0.758227
C	2.465664	2.812721	0.961656
C	-0.655794	-0.140406	-0.673986
C	1.173686	3.612720	1.036971
C	-1.732085	-0.744285	-0.013750
C	-0.824838	1.138197	-1.200711
C	-2.938563	-0.073592	0.116210
C	4.050883	-0.958490	-0.204522
C	1.340731	4.850789	1.906673
C	2.797209	-2.383197	-1.328013
C	-1.557155	-2.112911	0.576390
C	-2.030502	1.804678	-1.077784
C	-3.084168	1.195625	-0.418057
C	4.795432	-1.953449	-0.745039
H	2.321760	0.200184	1.614053
H	0.745946	0.827096	1.135087
H	3.253703	3.430248	0.524829
H	2.798609	2.540409	1.974303
H	0.875295	3.900691	0.026116
H	0.361652	2.997914	1.434481
H	0.000158	1.605030	-1.721932
H	-3.770509	-0.529924	0.632847
H	4.327136	-0.086321	0.359581
H	1.601290	4.587435	2.932953
H	2.126020	5.505537	1.525686
H	0.420452	5.431911	1.943762
H	1.904213	-2.826251	-1.737458
H	-2.147404	2.795514	-1.494622
H	5.863385	-2.085668	-0.680975

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	1.725498
F2	C20	1.332047
F3	C20	1.341716
F4	C20	1.335733
O5	C11	1.412141
O5	C10	1.399679
N6	C9	1.390140
N6	C17	1.382396
N6	C19	1.373282
N7	C12	1.387144
N7	C9	1.261780
N8	C23	1.371625
N8	C19	1.291934
C9	C10	1.509704
C10	H24	1.099772
C10	H25	1.094886
C11	C13	1.521472
C11	H27	1.100209
C11	H26	1.092320
C12	C14	1.399637
C12	C15	1.393141
C13	C18	1.522202
C13	H29	1.093343
C13	H28	1.092608
C14	C20	1.500667
C14	C16	1.386473
C15	C21	1.383088
C15	H30	1.081768
C16	C22	1.384758
C16	H31	1.080410
C17	C23	1.355159
C17	H32	1.074805
C18	H34	1.091112
C18	H33	1.091099
C18	H35	1.089033
C19	H36	1.077675
C21	C22	1.384340
C21	H37	1.081284
C23	H38	1.078012

Total SCF energy

	Value	Units
Total Energy	-1579.95499220	Eh
Nuclear Repulsion	2142.98084948	Eh
Electronic Energy	-3722.93584168	Eh
One Electron Energy	-6427.57994157	Eh
Two Electron Energy	2704.64409989	Eh
Potential Energy	-3154.91049460	Eh
Kinetic Energy	1574.95550240	Eh
Virial Ratio	2.00317437
Dispersion correction	-0.019040807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.83836	-29.67943	0.15894
y	31.01592	-28.85009	2.16583
z	6.14825	-5.19051	0.95775
μ [Debye]			6.03289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9549922	Eh
Final Single Point Energy	-1579.97403301
Nuclear Repulsion	2142.98084948	Eh
Dispersion correction	-0.019040807	Eh

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