triflumizole_E_CONF150_octanol

Title:	triflumizole_E_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432916
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_CONF150_octanol
Cl	-5.078809	1.590146	-0.253437
F	-0.376249	-1.690635	1.627077
F	-2.407555	-2.388463	1.653824
F	-1.100350	-2.962390	0.050625
O	2.294806	1.771521	0.016922
N	2.539724	-0.930607	-0.906172
N	0.288351	-0.712044	-1.067643
N	4.665063	-1.516218	-0.949840
C	1.351262	-0.311585	-0.519543
C	1.469005	0.762806	0.530675
C	2.376090	2.926324	0.834122
C	-0.952634	-0.140260	-0.816028
C	3.177835	2.734813	2.110723
C	-1.857545	-0.732986	0.072304
C	-1.351415	0.990092	-1.524969
C	-3.125671	-0.195954	0.245892
C	2.666542	-1.874580	-1.905846
C	3.303078	4.045819	2.873397
C	3.788619	-0.760854	-0.368913
C	-1.440771	-1.944872	0.847482
C	-2.614861	1.526387	-1.356060
C	-3.495360	0.928634	-0.469890
C	3.977296	-2.214104	-1.914526
H	1.863532	0.315065	1.452271
H	0.470577	1.144843	0.770828
H	1.367306	3.289533	1.074731
H	2.851167	3.687975	0.211941
H	2.706150	1.988608	2.756136
H	4.172943	2.356792	1.860115
H	-0.665540	1.446421	-2.226289
H	-3.827910	-0.644971	0.933986
H	1.830665	-2.200917	-2.498729
H	3.806569	4.809019	2.277104
H	2.325682	4.440126	3.157833
H	3.879689	3.912632	3.788783
H	3.991967	-0.078730	0.439400
H	-2.903984	2.406471	-1.914197
H	4.470078	-2.923024	-2.561048

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	1.729671
F2	C20	1.343731
F3	C20	1.334778
F4	C20	1.336492
O5	C11	1.417037
O5	C10	1.401212
N6	C19	1.370110
N6	C17	1.380766
N6	C9	1.394673
N7	C12	1.389349
N7	C9	1.261174
N8	C23	1.375023
N8	C19	1.294683
C9	C10	1.507029
C10	H25	1.095666
C10	H24	1.097936
C11	C13	1.519599
C11	H27	1.092209
C11	H26	1.098844
C12	C15	1.392594
C12	C14	1.399758
C13	H28	1.093557
C13	H29	1.093592
C13	C18	1.521872
C14	C16	1.388049
C14	C20	1.497755
C15	H30	1.081901
C15	C21	1.382909
C16	H31	1.080847
C16	C22	1.383370
C17	H32	1.075498
C17	C23	1.354041
C18	H33	1.091578
C18	H35	1.090023
C18	H34	1.091643
C19	H36	1.077039
C21	C22	1.384877
C21	H37	1.081507
C23	H38	1.078607

Solvation input


CPCM Dielectric	-0.02279372Eh
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	-1579.97784896	Eh
Nuclear Repulsion	2125.76628868	Eh
Electronic Energy	-3705.74413764	Eh
One Electron Energy	-6393.22627177	Eh
Two Electron Energy	2687.48213413	Eh
Potential Energy	-3154.89897314	Eh
Kinetic Energy	1574.92112418	Eh
Virial Ratio	2.00321078
Dispersion correction	-0.018115643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.15203	-35.80573	-0.65370
y	26.87425	-24.92205	1.95221
z	5.97315	-5.38013	0.59302
μ [Debye]			5.44569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97784896	Eh
Final Single Point Energy	-1579.9959646
CPCM Dielectric	-0.02279372	Eh
Nuclear Repulsion	2125.76628868	Eh
Dispersion correction	-0.018115643	Eh

Report data

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