triaziflam_CONF191_octanol

Title:	triaziflam_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/294069
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF191_octanol
F	2.192771	-1.672848	2.578880
O	-2.774955	1.178897	-0.684138
N	-1.419663	-1.271055	-0.376835
N	0.623275	-1.754771	0.544979
N	2.222553	-2.868746	-0.773859
N	0.105468	-2.338826	-1.693764
N	1.701519	-3.400620	-2.934647
C	-1.883256	-0.567168	0.803572
C	-3.050886	0.329905	0.412006
C	2.778815	-2.344542	1.504234
C	-2.328422	-1.509728	1.914036
C	1.799624	-2.309463	0.344619
C	-0.200367	-1.800674	-0.514864
C	-2.032870	2.297781	-0.521671
C	3.021135	-3.779022	1.939310
C	4.065271	-1.620792	1.153300
C	-1.761063	3.006077	-1.695374
C	-1.571472	2.773489	0.696972
C	-1.042011	4.188081	-1.654742
C	-0.845884	3.967353	0.749276
C	-0.587419	4.662765	-0.421213
C	1.328558	-2.852846	-1.775801
C	-0.751465	4.954137	-2.910982
C	-0.362775	4.476603	2.075133
H	-1.060022	0.043931	1.180581
H	-3.892641	-0.286428	0.086847
H	-3.389281	0.893070	1.286596
H	-2.019117	-1.317535	-1.187169
H	-1.505595	-2.147324	2.233128
H	-3.149816	-2.149396	1.586087
H	-2.664826	-0.945192	2.785360
H	2.089487	-4.266262	2.231799
H	3.704935	-3.808366	2.789046
H	3.463887	-4.357236	1.130262
H	3.875793	-0.580983	0.882126
H	4.560960	-2.103015	0.312934
H	4.750546	-1.634814	2.002132
H	-1.764512	2.244821	1.621999
H	-0.023309	5.588251	-0.380380
H	-1.152736	5.967843	-2.858870
H	0.323104	5.046889	-3.079020
H	-1.183208	4.471476	-3.787136
H	-1.195862	4.672868	2.752760
H	0.201059	5.402636	1.967441
H	2.632716	-3.761609	-3.048218
H	1.088249	-3.380103	-3.731067
H	-2.125995	2.620456	-2.640689
H	0.284339	3.749574	2.569234

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	1.396239
O2	C9	1.413668
O2	C14	1.352400
N3	C8	1.450426
N3	C13	1.336500
N3	H28	1.009033
N4	C13	1.343041
N4	C12	1.315912
N5	C22	1.342895
N5	C12	1.320098
N6	C13	1.331521
N6	C22	1.329246
N7	C22	1.334946
N7	H46	1.005388
N7	H45	1.005156
C8	C9	1.523622
C8	C11	1.523063
C8	H25	1.092379
C9	H27	1.093880
C9	H26	1.092770
C10	C15	1.518467
C10	C12	1.518141
C10	C16	1.517214
C11	H30	1.091519
C11	H31	1.091363
C11	H29	1.088757
C14	C17	1.397548
C14	C18	1.387183
C15	H32	1.091293
C15	H33	1.091098
C15	H34	1.088540
C16	H35	1.091165
C16	H37	1.091015
C16	H36	1.088330
C17	C19	1.384132
C17	H47	1.084204
C18	C20	1.398043
C18	H38	1.082788
C19	C23	1.499799
C19	C21	1.397703
C20	C24	1.500209
C20	C21	1.385802
C21	H39	1.084625
C23	H41	1.091576
C23	H40	1.091482
C23	H42	1.089500
C24	H43	1.091665
C24	H48	1.091542
C24	H44	1.089515

Solvation input


CPCM Dielectric	-0.03319473Eh
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	-1111.29631516	Eh
Nuclear Repulsion	2094.48699812	Eh
Electronic Energy	-3205.78331328	Eh
One Electron Energy	-5676.57734670	Eh
Two Electron Energy	2470.79403342	Eh
Potential Energy	-2217.73249862	Eh
Kinetic Energy	1106.43618347	Eh
Virial Ratio	2.00439260
Dispersion correction	-0.020891025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53383	0.41166	-0.12217
y	10.80015	-11.22214	-0.42199
z	4.07761	-4.80871	-0.73110
μ [Debye]			2.16801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29631516	Eh
CPCM Dielectric	-0.03319473	Eh
Nuclear Repulsion	2094.48699812	Eh
Dispersion correction	-0.020891025	Eh

Report data

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