triflumizole_E_CONF101_gas

Title:	triflumizole_E_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432996
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF101_gas
Cl	-5.372616	1.186031	-0.451369
F	-0.244097	-1.117044	1.778500
F	-2.184418	-2.007336	2.019225
F	-0.868402	-2.714606	0.477533
O	2.252148	2.039328	0.402611
N	2.501583	-0.380296	-1.099474
N	0.242597	-0.515926	-1.012708
N	3.945430	-2.016541	-1.444281
C	1.262897	0.218807	-0.888115
C	1.268577	1.692523	-0.513615
C	2.073138	1.473050	1.686921
C	-1.056601	-0.067658	-0.851605
C	3.158329	1.985215	2.608980
C	-1.867237	-0.609592	0.154859
C	-1.623098	0.843386	-1.741428
C	-3.190077	-0.214025	0.277224
C	3.733464	0.215181	-1.309133
C	4.564034	1.599977	2.170300
C	2.708976	-1.736681	-1.200827
C	-1.290575	-1.617785	1.106240
C	-2.945399	1.231761	-1.626389
C	-3.723949	0.705294	-0.610616
C	4.593634	-0.809479	-1.522668
H	0.265311	1.951443	-0.151101
H	1.443596	2.287405	-1.415875
H	2.119483	0.376949	1.639413
H	1.081648	1.738218	2.078637
H	3.074177	3.070788	2.702206
H	2.955546	1.576514	3.602050
H	-1.020022	1.234095	-2.550951
H	-3.816031	-0.618832	1.059191
H	3.889243	1.277220	-1.279071
H	4.834221	2.069999	1.226034
H	5.299721	1.907835	2.912844
H	4.657657	0.521047	2.038445
H	1.902393	-2.439180	-1.069198
H	-3.366678	1.939575	-2.326728
H	5.650443	-0.748886	-1.726565

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	1.724694
F2	C20	1.340817
F3	C20	1.335757
F4	C20	1.332861
O5	C11	1.414980
O5	C10	1.388220
N6	C19	1.375887
N6	C17	1.384226
N6	C9	1.392099
N7	C9	1.263475
N7	C12	1.383768
N8	C19	1.290895
N8	C23	1.372338
C9	C10	1.520566
C10	H25	1.094801
C10	H24	1.097724
C11	C13	1.513323
C11	H26	1.098108
C11	H27	1.098548
C12	C14	1.401354
C12	C15	1.393810
C13	H28	1.092814
C13	H29	1.092861
C13	C18	1.522122
C14	C16	1.386128
C14	C20	1.501372
C15	H30	1.082442
C15	C21	1.382949
C16	H31	1.080352
C16	C22	1.385073
C17	H32	1.073824
C17	C23	1.354776
C18	H33	1.088834
C18	H34	1.089671
C18	H35	1.090982
C19	H36	1.077686
C21	C22	1.383872
C21	H37	1.081181
C23	H38	1.078003

Total SCF energy

	Value	Units
Total Energy	-1579.95642376	Eh
Nuclear Repulsion	2160.88936516	Eh
Electronic Energy	-3740.84578892	Eh
One Electron Energy	-6463.47988452	Eh
Two Electron Energy	2722.63409560	Eh
Potential Energy	-3154.90883202	Eh
Kinetic Energy	1574.95240826	Eh
Virial Ratio	2.00317725
Dispersion correction	-0.019984985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.57618	-37.87368	-0.29750
y	19.03046	-17.26668	1.76378
z	2.91055	-2.95652	-0.04597
μ [Debye]			4.54800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95642376	Eh
Final Single Point Energy	-1579.97640874
Nuclear Repulsion	2160.88936516	Eh
Dispersion correction	-0.019984985	Eh

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