triflumizole_E_CONF10_gas

Title:	triflumizole_E_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211802
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_CONF10_gas
Cl	-5.274682	1.200445	-0.338805
F	-0.709825	-2.712081	0.062192
F	-0.119749	-1.313472	1.588971
F	-2.047703	-2.256334	1.678080
O	2.323662	2.081650	0.672650
N	2.627973	-0.092886	-1.225542
N	0.378381	-0.296753	-1.079172
N	4.780906	-0.256076	-1.693273
C	1.388053	0.439736	-0.887876
C	1.377030	1.848987	-0.317361
C	2.072681	1.487145	1.936060
C	-0.928411	0.101634	-0.865063
C	2.857980	0.207613	2.173406
C	-1.738267	-0.596815	0.041014
C	-1.506807	1.122322	-1.618797
C	-3.069947	-0.248365	0.204085
C	2.849992	-1.400510	-1.614701
C	2.666693	-0.293114	3.598484
C	3.847200	0.542752	-1.296965
C	-1.153537	-1.725116	0.839770
C	-2.837832	1.464280	-1.464892
C	-3.614508	0.780490	-0.546108
C	4.173763	-1.471900	-1.890030
H	0.360923	2.060589	0.036061
H	1.582326	2.556647	-1.127413
H	0.998630	1.302766	2.069524
H	2.361199	2.230349	2.684389
H	2.553114	-0.572333	1.473914
H	3.916721	0.397962	1.983198
H	-0.905532	1.637182	-2.357102
H	-3.694956	-0.775204	0.910431
H	2.053648	-2.121706	-1.647794
H	1.619605	-0.514635	3.809251
H	3.232617	-1.207984	3.767800
H	3.004625	0.441544	4.331291
H	3.984822	1.578332	-1.036446
H	-3.267622	2.257607	-2.060513
H	4.733952	-2.332141	-2.218896

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	1.724968
F2	C20	1.332519
F3	C20	1.341443
F4	C20	1.335848
O5	C11	1.418673
O5	C10	1.389376
N6	C9	1.391081
N6	C17	1.382251
N6	C19	1.376827
N7	C12	1.382845
N7	C9	1.264297
N8	C23	1.373158
N8	C19	1.291121
C9	C10	1.520394
C10	H24	1.096429
C10	H25	1.095040
C11	C13	1.519944
C11	H26	1.097904
C11	H27	1.093431
C12	C14	1.401668
C12	C15	1.394439
C13	C18	1.522552
C13	H29	1.092403
C13	H28	1.091122
C14	C20	1.500994
C14	C16	1.386139
C15	C21	1.382841
C15	H30	1.082454
C16	C22	1.384875
C16	H31	1.080333
C17	C23	1.353984
C17	H32	1.074887
C18	H35	1.091296
C18	H33	1.090820
C18	H34	1.089002
C19	H36	1.076678
C21	C22	1.383820
C21	H37	1.081134
C23	H38	1.077951

Total SCF energy

	Value	Units
Total Energy	-1579.95432753	Eh
Nuclear Repulsion	2182.77606520	Eh
Electronic Energy	-3762.73039273	Eh
One Electron Energy	-6507.22072193	Eh
Two Electron Energy	2744.49032920	Eh
Potential Energy	-3154.90060434	Eh
Kinetic Energy	1574.94627681	Eh
Virial Ratio	2.00317982
Dispersion correction	-0.020682935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.84888	-31.61079	-0.76191
y	11.27743	-10.38532	0.89211
z	7.42971	-7.31172	0.11799
μ [Debye]			2.99705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95432753	Eh
Final Single Point Energy	-1579.97501047
Nuclear Repulsion	2182.7760652	Eh
Dispersion correction	-0.020682935	Eh

Report data

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