triaziflam_CONF134_octanol

Title:	triaziflam_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371353
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_CONF134_octanol
F	3.837626	-2.273330	0.785623
O	-2.454912	1.646374	-0.935493
N	-1.700018	-1.909951	-0.295088
N	0.586881	-1.679759	-0.153243
N	1.930119	-3.560676	-0.590818
N	-0.424920	-3.737560	-0.747827
N	0.926012	-5.529886	-1.167761
C	-2.000721	-0.550484	0.106509
C	-1.926026	0.350563	-1.134030
C	3.012170	-1.484597	-0.032012
C	-3.370271	-0.519076	0.764788
C	1.747536	-2.297739	-0.262956
C	-0.481781	-2.453325	-0.403247
C	-1.772776	2.576831	-0.230175
C	3.730647	-1.278901	-1.353404
C	2.767614	-0.175570	0.685373
C	-2.444788	3.788388	-0.046286
C	-0.497382	2.404108	0.288122
C	-1.850457	4.824716	0.652360
C	0.111466	3.444792	0.997018
C	-0.566563	4.640806	1.173636
C	0.800439	-4.246408	-0.826511
C	-2.569385	6.125582	0.855141
C	1.488334	3.249351	1.562005
H	-1.252832	-0.243570	0.838762
H	-0.899475	0.392700	-1.513280
H	-2.545433	-0.087483	-1.919193
H	-2.474930	-2.514056	-0.525628
H	-3.399667	-1.202378	1.613986
H	-4.159513	-0.808710	0.067148
H	-3.604460	0.475464	1.140899
H	3.956025	-2.230183	-1.835469
H	4.664803	-0.736317	-1.200905
H	3.113849	-0.693552	-2.035798
H	3.719757	0.310914	0.901687
H	2.229876	-0.316599	1.622742
H	2.186702	0.500482	0.061722
H	0.043521	1.474137	0.160130
H	-0.094675	5.446363	1.725677
H	-2.714991	6.337301	1.916049
H	-2.002508	6.961060	0.440397
H	-3.550169	6.122666	0.380719
H	1.825567	4.131928	2.104815
H	2.217727	3.046001	0.775977
H	1.836452	-5.952703	-1.219670
H	0.112378	-6.094847	-1.339012
H	-3.440212	3.906883	-0.459483
H	1.519267	2.404967	2.252877

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	1.404281
O2	C14	1.352233
O2	C9	1.413599
N3	C8	1.449087
N3	H28	1.009247
N3	C13	1.338303
N4	C12	1.319491
N4	C13	1.342738
N5	C22	1.342370
N5	C12	1.317513
N6	C13	1.330875
N6	C22	1.329143
N7	C22	1.333992
N7	H45	1.005172
N7	H46	1.005240
C8	C11	1.519863
C8	H25	1.090747
C8	C9	1.535058
C9	H26	1.095177
C9	H27	1.091801
C10	C12	1.521129
C10	C15	1.518090
C10	C16	1.512614
C11	H31	1.088767
C11	H30	1.092471
C11	H29	1.090368
C14	C17	1.397600
C14	C18	1.387478
C15	H33	1.091009
C15	H32	1.090009
C15	H34	1.090291
C16	H35	1.090887
C16	H37	1.087863
C16	H36	1.089822
C17	H47	1.084270
C17	C19	1.383948
C18	H38	1.083422
C18	C20	1.398661
C19	C21	1.397832
C19	C23	1.500077
C20	C24	1.501057
C20	C21	1.386134
C21	H39	1.084597
C23	H42	1.089505
C23	H41	1.091506
C23	H40	1.091582
C24	H48	1.091442
C24	H43	1.089638
C24	H44	1.091424

Solvation input


CPCM Dielectric	-0.03174607Eh
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	-1111.29491268	Eh
Nuclear Repulsion	2106.08310873	Eh
Electronic Energy	-3217.37802141	Eh
One Electron Energy	-5698.81340134	Eh
Two Electron Energy	2481.43537992	Eh
Potential Energy	-2217.72108123	Eh
Kinetic Energy	1106.42616854	Eh
Virial Ratio	2.00440042
Dispersion correction	-0.023251311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.35401	5.38487	-0.96914
y	21.72141	-22.10293	-0.38153
z	3.20274	-3.72951	-0.52677
μ [Debye]			2.96671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29491268	Eh
Final Single Point Energy	-1111.318164
CPCM Dielectric	-0.03174607	Eh
Nuclear Repulsion	2106.08310873	Eh
Dispersion correction	-0.023251311	Eh

Report data

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