triaziflam_CONF64_octanol

Title:	triaziflam_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371282
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_CONF64_octanol
F	2.492411	0.153258	-0.829109
O	-2.660626	1.527158	-0.449932
N	-1.737441	-2.048412	-0.302139
N	0.512219	-1.580647	-0.321789
N	2.003437	-3.232115	-1.081303
N	-0.325377	-3.668654	-1.058209
N	1.166022	-5.238983	-1.783142
C	-2.119433	-0.765430	0.253177
C	-2.203811	0.260613	-0.881946
C	2.874899	-1.097543	-0.313094
C	-3.440395	-0.912965	0.989364
C	1.717954	-2.040745	-0.603332
C	-0.485303	-2.439159	-0.568216
C	-1.830798	2.374730	0.201771
C	3.048658	-0.948175	1.186686
C	4.164512	-1.492571	-0.998199
C	-2.423771	3.558499	0.646668
C	-0.479204	2.146943	0.427531
C	-1.676101	4.514139	1.314637
C	0.282732	3.104885	1.101837
C	-0.318306	4.276716	1.537206
C	0.931954	-4.019369	-1.296656
C	-2.306726	5.788974	1.792004
C	1.734491	2.843161	1.377793
H	-1.350652	-0.463149	0.966601
H	-1.244603	0.339366	-1.403366
H	-2.942747	-0.078913	-1.611032
H	-2.468845	-2.707535	-0.523756
H	-4.243115	-1.217564	0.313616
H	-3.735388	0.025683	1.455811
H	-3.359165	-1.659381	1.780076
H	2.127821	-0.610601	1.662574
H	3.840576	-0.232183	1.411634
H	3.326871	-1.903237	1.633300
H	4.545073	-2.431789	-0.601623
H	4.921772	-0.727193	-0.822403
H	4.036162	-1.609661	-2.074169
H	0.006843	1.239126	0.091777
H	0.275019	5.020069	2.058752
H	-3.375073	5.815909	1.580026
H	-2.178085	5.916119	2.868293
H	-1.852330	6.658678	1.313633
H	2.213990	2.316940	0.554061
H	1.857802	2.223503	2.269117
H	2.102874	-5.520011	-2.015387
H	0.402706	-5.854336	-2.005845
H	-3.479062	3.722166	0.459325
H	2.281778	3.769590	1.550818

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	1.406084
O2	C14	1.353407
O2	C9	1.414020
N3	C8	1.449254
N3	C13	1.338406
N3	H28	1.009212
N4	C12	1.320891
N4	C13	1.338962
N5	C12	1.315036
N5	C22	1.346930
N6	C13	1.333164
N6	C22	1.326928
N7	H45	1.005289
N7	C22	1.333760
N7	H46	1.005439
C8	C11	1.519434
C8	H25	1.091500
C8	C9	1.532445
C9	H26	1.094605
C9	H27	1.092186
C10	C15	1.517183
C10	C12	1.520654
C10	C16	1.512785
C11	H31	1.090395
C11	H30	1.088877
C11	H29	1.092600
C14	C17	1.396732
C14	C18	1.389122
C15	H32	1.090122
C15	H33	1.091045
C15	H34	1.090417
C16	H35	1.088223
C16	H37	1.089906
C16	H36	1.090940
C17	H47	1.084216
C17	C19	1.385078
C18	H38	1.083099
C18	C20	1.397458
C19	C21	1.396250
C19	C23	1.500257
C20	C24	1.500752
C20	C21	1.387076
C21	H39	1.084720
C23	H42	1.091650
C23	H41	1.091381
C23	H40	1.089507
C24	H44	1.092538
C24	H48	1.089831
C24	H43	1.088743

Solvation input


CPCM Dielectric	-0.02937340Eh
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	-1111.29576077	Eh
Nuclear Repulsion	2134.61399299	Eh
Electronic Energy	-3245.90975376	Eh
One Electron Energy	-5756.75995406	Eh
Two Electron Energy	2510.85020030	Eh
Potential Energy	-2217.72627355	Eh
Kinetic Energy	1106.43051278	Eh
Virial Ratio	2.00439725
Dispersion correction	-0.023547455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65811	0.66371	0.00559
y	11.04273	-13.00925	-1.96652
z	11.07495	-10.84418	0.23077
μ [Debye]			5.03283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29576077	Eh
Final Single Point Energy	-1111.31930822
CPCM Dielectric	-0.0293734	Eh
Nuclear Repulsion	2134.61399299	Eh
Dispersion correction	-0.023547455	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License