triflumizole_E_CONF27_gas

Title:	triflumizole_E_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432964
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_CONF27_gas
Cl	-5.320152	0.986118	0.998645
F	-0.257324	-0.115409	-2.108853
F	-0.843702	-2.121525	-1.589938
F	-2.202396	-0.844808	-2.653948
O	2.281712	2.135633	0.537976
N	2.551413	-0.724937	0.888215
N	0.297699	-0.769168	0.674001
N	4.691710	-1.171344	1.203326
C	1.321668	-0.075330	0.934519
C	1.352944	1.406817	1.271330
C	1.942618	2.382544	-0.819403
C	-1.000657	-0.298215	0.743726
C	2.674665	1.485833	-1.803798
C	-1.833560	-0.361748	-0.382052
C	-1.549282	0.139925	1.948673
C	-3.156398	0.043580	-0.298826
C	2.761098	-2.005620	0.414376
C	4.187760	1.638446	-1.761481
C	3.768336	-0.280809	1.351261
C	-1.283367	-0.866781	-1.684548
C	-2.872073	0.533441	2.036116
C	-3.670614	0.491633	0.906714
C	4.078400	-2.249409	0.614275
H	1.611602	1.525972	2.328707
H	0.338585	1.803932	1.149007
H	2.207444	3.425719	-1.015793
H	0.858385	2.294438	-0.964066
H	2.397378	0.440006	-1.656350
H	2.307477	1.749485	-2.799999
H	-0.932367	0.144414	2.838255
H	-3.798430	0.010052	-1.167089
H	1.962944	-2.587998	-0.009258
H	4.601041	1.340859	-0.799103
H	4.660355	1.017538	-2.521849
H	4.487321	2.671762	-1.947047
H	3.912684	0.698366	1.776366
H	-3.278415	0.867715	2.980667
H	4.628968	-3.142361	0.366325

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	1.724512
F2	C20	1.340656
F3	C20	1.332906
F4	C20	1.335977
O5	C11	1.420714
O5	C10	1.389817
N6	C19	1.375704
N6	C17	1.381535
N6	C9	1.391548
N7	C9	1.264038
N7	C12	1.382891
N8	C23	1.373082
N8	C19	1.291339
C9	C10	1.520256
C10	H24	1.095056
C10	H25	1.096169
C11	H26	1.094037
C11	C13	1.519545
C11	H27	1.097384
C12	C14	1.401834
C12	C15	1.394580
C13	C18	1.521361
C13	H29	1.093963
C13	H28	1.091963
C14	C16	1.386044
C14	C20	1.501421
C15	H30	1.082571
C15	C21	1.382851
C16	C22	1.385098
C16	H31	1.080375
C17	C23	1.354503
C17	H32	1.075025
C18	H34	1.089510
C18	H35	1.091748
C18	H33	1.088821
C19	H36	1.077188
C21	H37	1.081217
C21	C22	1.383822
C23	H38	1.077946

Total SCF energy

	Value	Units
Total Energy	-1579.95394257	Eh
Nuclear Repulsion	2184.63736068	Eh
Electronic Energy	-3764.59130325	Eh
One Electron Energy	-6510.97822605	Eh
Two Electron Energy	2746.38692279	Eh
Potential Energy	-3154.89953368	Eh
Kinetic Energy	1574.94559111	Eh
Virial Ratio	2.00318002
Dispersion correction	-0.021227794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.70401	-35.46965	-0.76564
y	12.77813	-11.95231	0.82581
z	3.15042	-2.70629	0.44413
μ [Debye]			3.07697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95394257	Eh
Final Single Point Energy	-1579.97517037
Nuclear Repulsion	2184.63736068	Eh
Dispersion correction	-0.021227794	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License