triaziflam_CONF88_octanol

Title:	triaziflam_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371273
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_CONF88_octanol
F	3.858186	-1.979466	1.261165
O	-2.385769	1.449080	-1.471104
N	-1.707999	-2.020648	-0.405334
N	0.459829	-1.631948	0.266537
N	2.001607	-3.408548	0.185909
N	-0.235429	-3.752274	-0.520525
N	1.310663	-5.428692	-0.623496
C	-2.152959	-0.656222	-0.213549
C	-1.895687	0.124276	-1.508209
C	2.712796	-1.229400	0.995009
C	-3.622370	-0.652612	0.173896
C	1.655219	-2.169839	0.450220
C	-0.461314	-2.474180	-0.216911
C	-1.688437	2.425765	-0.845288
C	3.069420	-0.193113	-0.057662
C	2.266050	-0.601208	2.302434
C	-0.459327	2.249919	-0.225037
C	-2.288653	3.687435	-0.863937
C	0.178728	3.340258	0.373934
C	-1.667946	4.771355	-0.267256
C	-0.429131	4.585983	0.351667
C	1.007896	-4.167785	-0.311646
C	1.521830	3.153486	1.017449
C	-2.306809	6.128932	-0.283179
H	-1.571205	-0.225499	0.602200
H	-0.831959	0.100075	-1.766139
H	-2.436668	-0.360628	-2.324027
H	-2.359385	-2.674009	-0.814540
H	-3.779668	-1.222624	1.089703
H	-4.244214	-1.091099	-0.610489
H	-3.979522	0.360271	0.353943
H	3.434334	-0.667173	-0.970196
H	3.844449	0.478428	0.314387
H	2.198800	0.406029	-0.317489
H	2.050368	-1.362138	3.053982
H	1.365970	-0.007798	2.159110
H	3.046155	0.053354	2.692349
H	-3.249647	3.806706	-1.351863
H	0.064030	5.430250	0.821338
H	1.531781	2.295112	1.690024
H	2.297170	2.981312	0.268184
H	1.814275	4.031156	1.593192
H	-3.281144	6.112098	-0.770349
H	-1.684569	6.853275	-0.812084
H	2.231631	-5.786898	-0.438434
H	0.599534	-6.053891	-0.961421
H	0.021067	1.279507	-0.186882
H	-2.448079	6.512513	0.728797

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	1.394760
O2	C14	1.353452
O2	C9	1.413033
N3	C8	1.447905
N3	C13	1.339932
N3	H28	1.009274
N4	C12	1.323640
N4	C13	1.338500
N5	C12	1.313105
N5	C22	1.345906
N6	C13	1.332940
N6	C22	1.327455
N7	H45	1.005356
N7	C22	1.333718
N7	H46	1.005371
C8	H25	1.090599
C8	C11	1.519637
C8	C9	1.533464
C9	H26	1.094820
C9	H27	1.092406
C10	C16	1.517751
C10	C12	1.516473
C10	C15	1.519601
C11	H31	1.088993
C11	H29	1.090119
C11	H30	1.092804
C14	C18	1.397290
C14	C17	1.387928
C15	H33	1.090898
C15	H34	1.088329
C15	H32	1.091152
C16	H37	1.090435
C16	H36	1.087576
C16	H35	1.091035
C17	H47	1.083482
C17	C19	1.398113
C18	H38	1.084346
C18	C20	1.384264
C19	C23	1.500972
C19	C21	1.386297
C20	C21	1.397173
C20	C24	1.500472
C21	H39	1.084705
C23	H40	1.090533
C23	H42	1.089637
C23	H41	1.091876
C24	H43	1.089471
C24	H48	1.091415
C24	H44	1.091602

Solvation input


CPCM Dielectric	-0.03213230Eh
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	-1111.29594910	Eh
Nuclear Repulsion	2126.14258869	Eh
Electronic Energy	-3237.43853779	Eh
One Electron Energy	-5738.80378963	Eh
Two Electron Energy	2501.36525184	Eh
Potential Energy	-2217.73122110	Eh
Kinetic Energy	1106.43527201	Eh
Virial Ratio	2.00439310
Dispersion correction	-0.024210030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.67063	7.63668	-1.03395
y	21.72854	-22.15210	-0.42357
z	2.62248	-2.93084	-0.30836
μ [Debye]			2.94623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2959491	Eh
Final Single Point Energy	-1111.32015913
CPCM Dielectric	-0.0321323	Eh
Nuclear Repulsion	2126.14258869	Eh
Dispersion correction	-0.024210030	Eh

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