triaziflam_CONF230_octanol

Title:	triaziflam_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371318
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF230_octanol
F	3.891548	-3.437180	2.104238
O	-1.886830	1.492327	-0.374988
N	-0.521112	-0.995215	-0.430086
N	0.944563	-2.269796	0.809307
N	2.686060	-3.387610	-0.307950
N	1.139443	-2.084025	-1.541702
N	2.841605	-3.196717	-2.579248
C	-1.297399	-0.539387	0.705179
C	-1.269203	0.977451	0.789067
C	2.501279	-3.634075	2.084195
C	-2.712352	-1.102805	0.666567
C	2.009741	-3.044680	0.770183
C	0.544689	-1.802133	-0.384332
C	-1.942656	2.827393	-0.565174
C	1.924711	-2.951253	3.304271
C	2.246151	-5.129739	2.100918
C	-1.455104	3.765293	0.333319
C	-2.541276	3.244039	-1.757543
C	-1.565102	5.129150	0.043876
C	-2.656498	4.591289	-2.051979
C	-2.164033	5.529675	-1.139780
C	2.202933	-2.876553	-1.452201
C	-1.026830	6.134824	1.018351
C	-3.299571	5.047472	-3.328059
H	-0.799372	-0.900835	1.604280
H	-1.801848	1.302496	1.690058
H	-0.232944	1.324713	0.865622
H	-0.798146	-0.680162	-1.348232
H	-2.689453	-2.191041	0.726707
H	-3.238228	-0.830194	-0.249297
H	-3.296665	-0.735401	1.511363
H	2.108423	-1.877045	3.296945
H	2.372407	-3.371334	4.205979
H	0.849435	-3.106936	3.364969
H	2.734676	-5.625711	1.262533
H	1.177240	-5.335390	2.037098
H	2.614419	-5.570925	3.028387
H	-2.915445	2.497761	-2.449243
H	-2.251543	6.587210	-1.364063
H	-1.481965	6.019124	2.003647
H	0.050692	6.020257	1.151332
H	-1.211539	7.155548	0.685186
H	-2.613627	5.652678	-3.923519
H	-4.177151	5.665868	-3.130580
H	3.660716	-3.778488	-2.549288
H	2.534494	-2.829494	-3.463278
H	-0.987022	3.464822	1.262596
H	-3.618902	4.206600	-3.942856

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C10	1.404285
O2	C14	1.349699
O2	C9	1.414774
N3	C13	1.337588
N3	H28	1.009454
N3	C8	1.448871
N4	C12	1.317794
N4	C13	1.342901
N5	C12	1.318097
N5	C22	1.343094
N6	C13	1.331428
N6	C22	1.329331
N7	H45	1.005136
N7	H46	1.005325
N7	C22	1.334407
C8	H25	1.089522
C8	C9	1.519418
C8	C11	1.523490
C9	H26	1.095970
C9	H27	1.095575
C10	C12	1.521717
C10	C16	1.517360
C10	C15	1.512370
C11	H30	1.090720
C11	H31	1.090911
C11	H29	1.090137
C14	C17	1.387319
C14	C18	1.397742
C15	H32	1.089829
C15	H33	1.090861
C15	H34	1.088182
C16	H37	1.091084
C16	H35	1.089740
C16	H36	1.090383
C17	C19	1.398565
C17	H47	1.083023
C18	H38	1.084150
C18	C20	1.383854
C19	C21	1.385706
C19	C23	1.500239
C20	C24	1.500009
C20	C21	1.398284
C21	H39	1.084593
C23	H40	1.091486
C23	H42	1.089492
C23	H41	1.091725
C24	H43	1.091497
C24	H44	1.091585
C24	H48	1.089501

Solvation input


CPCM Dielectric	-0.03112158Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29768565	Eh
Nuclear Repulsion	2017.33021486	Eh
Electronic Energy	-3128.62790051	Eh
One Electron Energy	-5521.57883093	Eh
Two Electron Energy	2392.95093043	Eh
Potential Energy	-2217.73705681	Eh
Kinetic Energy	1106.43937116	Eh
Virial Ratio	2.00439095
Dispersion correction	-0.019941092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.92236	15.82137	-1.10099
y	15.47769	-15.04801	0.42968
z	4.09026	-4.34944	-0.25917
μ [Debye]			3.07546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29768565	Eh
Final Single Point Energy	-1111.31762674
CPCM Dielectric	-0.03112158	Eh
Nuclear Repulsion	2017.33021486	Eh
Dispersion correction	-0.019941092	Eh

Report data

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