triflumizole_E_CONF364_octanol

Title:	triflumizole_E_CONF364_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211546
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_CONF364_octanol
Cl	-5.394744	1.049843	-0.456001
F	-0.092771	-0.818432	1.730388
F	-1.969038	-1.761924	2.179901
F	-0.688159	-2.591872	0.669633
O	2.072708	1.296619	0.927656
N	2.475620	-0.533271	-1.145979
N	0.209819	-0.622707	-1.210542
N	3.941556	-2.074627	-1.723216
C	1.231195	0.035172	-0.871578
C	1.250338	1.380572	-0.195653
C	2.168885	2.518046	1.632660
C	-1.087316	-0.180095	-0.982036
C	3.200953	2.381039	2.730304
C	-1.812296	-0.591887	0.142740
C	-1.722338	0.611908	-1.935613
C	-3.136956	-0.208506	0.303254
C	3.708657	0.087677	-1.173799
C	4.608241	2.118383	2.214452
C	2.689151	-1.840906	-1.491409
C	-1.144643	-1.442463	1.179458
C	-3.041526	0.995424	-1.778875
C	-3.741668	0.580944	-0.658240
C	4.588362	-0.876318	-1.537946
H	0.224889	1.667359	0.064032
H	1.606725	2.133096	-0.915771
H	1.192921	2.786592	2.058784
H	2.454427	3.330080	0.948613
H	3.184971	3.310729	3.304613
H	2.896703	1.590114	3.421683
H	-1.174863	0.921355	-2.816026
H	-3.701448	-0.517977	1.171499
H	3.853822	1.130674	-0.956870
H	4.931641	2.905402	1.529505
H	5.325197	2.085955	3.035726
H	4.677802	1.167787	1.684791
H	1.884875	-2.556974	-1.535748
H	-3.515612	1.612193	-2.530284
H	5.653260	-0.777207	-1.676980

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	1.730152
F2	C20	1.341407
F3	C20	1.335129
F4	C20	1.337700
O5	C11	1.413564
O5	C10	1.394691
N6	C9	1.395355
N6	C17	1.380844
N6	C19	1.369243
N7	C12	1.389489
N7	C9	1.261313
N8	C23	1.374273
N8	C19	1.294943
C9	C10	1.505770
C10	H25	1.100851
C10	H24	1.096006
C11	C13	1.512864
C11	H27	1.099479
C11	H26	1.098273
C12	C14	1.400103
C12	C15	1.392778
C13	C18	1.521693
C13	H29	1.093680
C13	H28	1.092891
C14	C20	1.498007
C14	C16	1.388333
C15	C21	1.382718
C15	H30	1.081949
C16	C22	1.383249
C16	H31	1.080867
C17	C23	1.354906
C17	H32	1.075162
C18	H33	1.092309
C18	H34	1.090673
C18	H35	1.090418
C19	H36	1.077766
C21	C22	1.384852
C21	H37	1.081562
C23	H38	1.078500

Solvation input


CPCM Dielectric	-0.02471550Eh
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	-1579.97816096	Eh
Nuclear Repulsion	2151.42018783	Eh
Electronic Energy	-3731.39834879	Eh
One Electron Energy	-6444.90977943	Eh
Two Electron Energy	2713.51143064	Eh
Potential Energy	-3154.90571463	Eh
Kinetic Energy	1574.92755366	Eh
Virial Ratio	2.00320688
Dispersion correction	-0.018822614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.37165	-37.76500	-0.39335
y	22.82215	-19.66538	3.15676
z	2.54626	-2.69178	-0.14552
μ [Debye]			8.09436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97816096	Eh
Final Single Point Energy	-1579.99698358
CPCM Dielectric	-0.0247155	Eh
Nuclear Repulsion	2151.42018783	Eh
Dispersion correction	-0.018822614	Eh

Report data

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