triflumizole_E_CONF301_octanol

Title:	triflumizole_E_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211568
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_CONF301_octanol
Cl	-5.053599	1.330297	0.773089
F	-0.723275	-2.266331	-1.476978
F	-1.855897	-0.853219	-2.630182
F	0.090313	-0.319703	-1.893646
O	2.448338	1.106367	-0.425140
N	2.555104	-1.317736	0.971252
N	0.295111	-1.147153	0.952398
N	4.666578	-1.881023	1.261868
C	1.399064	-0.542266	0.875039
C	1.602094	0.937257	0.674933
C	2.700059	2.458126	-0.764695
C	-0.932640	-0.500569	0.877457
C	1.580402	3.101530	-1.565684
C	-1.652152	-0.435657	-0.321976
C	-1.514313	0.009222	2.035656
C	-2.918336	0.132827	-0.351002
C	2.601415	-2.696929	0.938010
C	1.961318	4.510550	-1.994920
C	3.839925	-0.888175	1.171653
C	-1.039583	-0.971011	-1.579922
C	-2.775315	0.575903	2.010191
C	-3.471244	0.632859	0.814284
C	3.905977	-3.016403	1.111506
H	2.025568	1.371971	1.592767
H	0.624381	1.408257	0.534218
H	3.616721	2.447435	-1.359229
H	2.910453	3.047481	0.138333
H	1.371737	2.487694	-2.445426
H	0.657941	3.138166	-0.979388
H	-0.973819	-0.051416	2.970961
H	-3.477892	0.191066	-1.273868
H	1.722813	-3.298530	0.786527
H	1.164417	4.973423	-2.577191
H	2.154248	5.155200	-1.135194
H	2.860521	4.509241	-2.614046
H	4.104989	0.152596	1.253596
H	-3.206815	0.967236	2.921375
H	4.345500	-4.001093	1.133908

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	1.729729
F2	C20	1.337349
F3	C20	1.335399
F4	C20	1.341376
O5	C11	1.416303
O5	C10	1.398173
N6	C9	1.395363
N6	C17	1.380371
N6	C19	1.369470
N7	C12	1.389626
N7	C9	1.261184
N8	C23	1.374849
N8	C19	1.295083
C9	C10	1.506736
C10	H24	1.100330
C10	H25	1.094333
C11	C13	1.519600
C11	H27	1.098665
C11	H26	1.092636
C12	C14	1.400197
C12	C15	1.392715
C13	C18	1.521407
C13	H29	1.093627
C13	H28	1.092832
C14	C20	1.498090
C14	C16	1.388250
C15	C21	1.382715
C15	H30	1.081946
C16	C22	1.383340
C16	H31	1.080822
C17	C23	1.354270
C17	H32	1.075552
C18	H34	1.091753
C18	H35	1.091735
C18	H33	1.090111
C19	H36	1.077116
C21	C22	1.384830
C21	H37	1.081476
C23	H38	1.078562

Solvation input


CPCM Dielectric	-0.02480036Eh
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	-1579.97702842	Eh
Nuclear Repulsion	2156.75645569	Eh
Electronic Energy	-3736.73348411	Eh
One Electron Energy	-6455.53622670	Eh
Two Electron Energy	2718.80274259	Eh
Potential Energy	-3154.90112666	Eh
Kinetic Energy	1574.92409824	Eh
Virial Ratio	2.00320836
Dispersion correction	-0.018601075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.79174	-28.59156	-0.79982
y	22.47083	-20.42816	2.04266
z	3.62187	-2.63868	0.98319
μ [Debye]			6.11029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97702842	Eh
Final Single Point Energy	-1579.9956295
CPCM Dielectric	-0.02480036	Eh
Nuclear Repulsion	2156.75645569	Eh
Dispersion correction	-0.018601075	Eh

Report data

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