triflumizole_E_CONF320_octanol

Title:	triflumizole_E_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211559
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_CONF320_octanol
Cl	-5.299391	1.118060	0.727626
F	-0.167996	-0.558847	-1.998708
F	-0.930354	-2.476906	-1.390289
F	-2.124108	-1.189098	-2.624384
O	2.268891	1.431543	-0.294127
N	2.447668	-1.092995	0.899116
N	0.183868	-1.042358	0.837036
N	4.575080	-1.572518	1.222253
C	1.253963	-0.374619	0.828354
C	1.377263	1.124019	0.736274
C	2.530188	2.817353	-0.397768
C	-1.076363	-0.463874	0.787127
C	3.589271	3.048139	-1.453936
C	-1.859813	-0.568774	-0.368751
C	-1.624664	0.141249	1.915248
C	-3.156721	-0.076567	-0.386513
C	2.564792	-2.463202	0.775403
C	3.878182	4.531410	-1.628650
C	3.703041	-0.616629	1.170469
C	-1.273926	-1.200645	-1.594235
C	-2.918051	0.631819	1.902162
C	-3.677670	0.516374	0.750569
C	3.877743	-2.730506	0.970631
H	1.716868	1.514413	1.707488
H	0.385740	1.555500	0.558472
H	2.871230	3.212607	0.569632
H	1.609738	3.359228	-0.656485
H	4.504906	2.522446	-1.170088
H	3.257393	2.620781	-2.403779
H	-1.034555	0.214642	2.819456
H	-3.765355	-0.150036	-1.276878
H	1.722259	-3.093707	0.553027
H	4.651184	4.694268	-2.379750
H	2.989343	5.077371	-1.950270
H	4.225987	4.985228	-0.698648
H	3.914081	0.427007	1.332127
H	-3.324487	1.099849	2.788426
H	4.366108	-3.691785	0.941964

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	1.729893
F2	C20	1.341113
F3	C20	1.337340
F4	C20	1.335721
O5	C11	1.414032
O5	C10	1.396889
N6	C9	1.394992
N6	C17	1.380757
N6	C19	1.369861
N7	C12	1.387558
N7	C9	1.261370
N8	C23	1.374965
N8	C19	1.294935
C9	C10	1.506518
C10	H24	1.100452
C10	H25	1.095859
C11	C13	1.513410
C11	H26	1.099272
C11	H27	1.098996
C12	C14	1.400304
C12	C15	1.392647
C13	C18	1.521212
C13	H28	1.093302
C13	H29	1.093151
C14	C20	1.498111
C14	C16	1.387283
C15	C21	1.383358
C15	H30	1.082223
C16	C22	1.384168
C16	H31	1.081010
C17	C23	1.354033
C17	H32	1.075569
C18	H35	1.091706
C18	H34	1.091580
C18	H33	1.090049
C19	H36	1.076962
C21	C22	1.384383
C21	H37	1.081530
C23	H38	1.078601

Solvation input


CPCM Dielectric	-0.02517225Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97943321	Eh
Nuclear Repulsion	2122.37618953	Eh
Electronic Energy	-3702.35562274	Eh
One Electron Energy	-6386.78404811	Eh
Two Electron Energy	2684.42842537	Eh
Potential Energy	-3154.90618624	Eh
Kinetic Energy	1574.92675304	Eh
Virial Ratio	2.00320820
Dispersion correction	-0.017620013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.44524	-37.15101	-0.70577
y	25.06312	-22.97486	2.08827
z	5.37852	-4.27975	1.09878
μ [Debye]			6.26040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97943321	Eh
Final Single Point Energy	-1579.99705322
CPCM Dielectric	-0.02517225	Eh
Nuclear Repulsion	2122.37618953	Eh
Dispersion correction	-0.017620013	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License