triaziflam_CONF78_octanol

Title:	triaziflam_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371276
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_CONF78_octanol
F	2.556897	-0.058309	0.202909
O	-2.484851	1.595365	-0.712790
N	-1.703818	-1.990849	-0.274679
N	0.567115	-1.629375	-0.253990
N	1.984857	-3.371527	-0.957828
N	-0.358829	-3.700750	-0.941553
N	1.062275	-5.357983	-1.610846
C	-2.049292	-0.661025	0.189178
C	-1.975344	0.307518	-0.997761
C	2.980348	-1.296118	-0.288069
C	-3.434633	-0.703253	0.812397
C	1.748212	-2.153582	-0.508515
C	-0.466969	-2.451367	-0.495396
C	-1.780501	2.472808	0.038286
C	3.892298	-1.917603	0.753609
C	3.695564	-1.045029	-1.603156
C	-2.441397	3.665476	0.328299
C	-0.485211	2.263581	0.503534
C	-1.822305	4.651856	1.082366
C	0.143753	3.248714	1.265413
C	-0.527262	4.432669	1.546902
C	0.885370	-4.115593	-1.157481
C	-2.545528	5.922482	1.418059
C	1.530367	3.030904	1.797269
H	-1.328648	-0.368736	0.954833
H	-0.952895	0.361021	-1.384583
H	-2.608323	-0.075642	-1.800826
H	-2.458765	-2.617479	-0.511339
H	-3.465074	-1.427411	1.627262
H	-4.195856	-0.982027	0.080089
H	-3.708675	0.264758	1.228411
H	3.370658	-2.076292	1.698686
H	4.749782	-1.269067	0.938782
H	4.266435	-2.879564	0.408682
H	3.033869	-0.577209	-2.333884
H	4.060226	-1.978981	-2.026542
H	4.552849	-0.388600	-1.446615
H	0.053491	1.349282	0.286599
H	-0.034857	5.197088	2.138741
H	-1.890366	6.790054	1.332890
H	-3.403338	6.083578	0.765931
H	-2.915691	5.901895	2.445507
H	2.188911	3.862870	1.543355
H	1.978637	2.119970	1.406365
H	1.989983	-5.718172	-1.752269
H	0.275867	-5.969367	-1.746487
H	-3.448318	3.815175	-0.044886
H	1.524528	2.952453	2.886341

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	1.397334
O2	C14	1.352823
O2	C9	1.413986
N3	C13	1.338129
N3	H28	1.009266
N3	C8	1.450154
N4	C12	1.317029
N4	C13	1.342862
N5	C12	1.319573
N5	C22	1.342523
N6	C13	1.331055
N6	C22	1.329192
N7	H45	1.005176
N7	C22	1.334304
N7	H46	1.005299
C8	C11	1.519656
C8	H25	1.091324
C8	C9	1.533743
C9	H26	1.094484
C9	H27	1.091965
C10	C16	1.517904
C10	C12	1.517234
C10	C15	1.517560
C11	H30	1.092452
C11	H31	1.088674
C11	H29	1.090567
C14	C17	1.394040
C14	C18	1.392123
C15	H32	1.091083
C15	H34	1.088266
C15	H33	1.090948
C16	H35	1.091173
C16	H37	1.091028
C16	H36	1.088348
C17	H47	1.084236
C17	C19	1.387385
C18	H38	1.083145
C18	C20	1.395185
C19	C21	1.393188
C19	C23	1.500077
C20	C24	1.501003
C20	C21	1.389693
C21	H39	1.084930
C23	H41	1.089523
C23	H40	1.090492
C23	H42	1.092288
C24	H43	1.091018
C24	H44	1.087912
C24	H48	1.091910

Solvation input


CPCM Dielectric	-0.02966015Eh
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	-1111.29585609	Eh
Nuclear Repulsion	2117.34351569	Eh
Electronic Energy	-3228.63937178	Eh
One Electron Energy	-5722.30427461	Eh
Two Electron Energy	2493.66490283	Eh
Potential Energy	-2217.72158090	Eh
Kinetic Energy	1106.42572481	Eh
Virial Ratio	2.00440168
Dispersion correction	-0.022382018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88606	0.90790	0.02184
y	11.58973	-13.46458	-1.87485
z	6.13188	-6.41726	-0.28538
μ [Debye]			4.82070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29585609	Eh
Final Single Point Energy	-1111.31823811
CPCM Dielectric	-0.02966015	Eh
Nuclear Repulsion	2117.34351569	Eh
Dispersion correction	-0.022382018	Eh

Report data

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