triaziflam_CONF185_octanol

Title:	triaziflam_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371341
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_CONF185_octanol
F	1.744900	-1.447397	2.850682
O	-2.180095	0.991315	-0.246568
N	-1.635800	-1.790400	-0.417742
N	0.359310	-1.926558	0.716511
N	2.265470	-2.660232	-0.451757
N	0.182249	-2.533973	-1.567877
N	2.056644	-3.265381	-2.646630
C	-2.360770	-1.191818	0.686874
C	-1.932149	0.248679	0.931323
C	2.508666	-2.061621	1.857657
C	-3.851990	-1.320647	0.418803
C	1.639775	-2.220348	0.623545
C	-0.332462	-2.090889	-0.422424
C	-1.617721	2.209281	-0.388824
C	2.929276	-3.426839	2.373838
C	3.700138	-1.163471	1.577190
C	-0.910242	2.862968	0.610627
C	-1.780520	2.812046	-1.639197
C	-0.344910	4.115966	0.358808
C	-1.229701	4.055954	-1.896166
C	-0.506412	4.699700	-0.887996
C	1.481802	-2.806776	-1.531797
C	0.412418	4.816238	1.448762
C	-1.393543	4.707874	-3.237608
H	-2.122755	-1.736944	1.603714
H	-2.493869	0.657870	1.779192
H	-0.870751	0.270930	1.192066
H	-2.108026	-1.864890	-1.305456
H	-4.143226	-2.367927	0.334701
H	-4.146481	-0.815020	-0.502109
H	-4.422622	-0.882538	1.236771
H	2.063881	-4.050410	2.603198
H	3.526904	-3.321919	3.280479
H	3.532438	-3.946658	1.631396
H	4.280130	-1.016199	2.488996
H	3.386301	-0.185713	1.209027
H	4.353317	-1.610842	0.831507
H	-2.336022	2.288668	-2.409394
H	-0.064940	5.670600	-1.085556
H	-0.264852	5.203694	2.213121
H	1.106934	4.141580	1.951335
H	0.984932	5.658893	1.062241
H	-1.889500	5.676133	-3.149305
H	-1.983829	4.093714	-3.916797
H	3.052283	-3.400918	-2.680023
H	1.532296	-3.311454	-3.503366
H	-0.782782	2.421787	1.591228
H	-0.426610	4.889708	-3.710440

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	1.395245
O2	C14	1.349052
O2	C9	1.414359
N3	C13	1.337537
N3	C8	1.450537
N3	H28	1.008257
N4	C13	1.342656
N4	C12	1.317022
N5	C12	1.319571
N5	C22	1.342422
N6	C13	1.331658
N6	C22	1.328368
N7	H46	1.005515
N7	H45	1.005377
N7	C22	1.335520
C8	H25	1.092890
C8	C9	1.522663
C8	C11	1.520591
C9	H27	1.093182
C9	H26	1.096288
C10	C16	1.518203
C10	C15	1.518939
C10	C12	1.517629
C11	H30	1.091083
C11	H29	1.090269
C11	H31	1.089326
C14	C17	1.388069
C14	C18	1.397591
C15	H33	1.090947
C15	H34	1.088686
C15	H32	1.091034
C16	H35	1.090628
C16	H36	1.090893
C16	H37	1.087578
C17	H47	1.082804
C17	C19	1.397504
C18	C20	1.384464
C18	H38	1.084302
C19	C21	1.386127
C19	C23	1.500642
C20	C21	1.397842
C20	C24	1.500437
C21	H39	1.084700
C23	H40	1.092274
C23	H41	1.090915
C23	H42	1.089605
C24	H43	1.091465
C24	H48	1.091601
C24	H44	1.089462

Solvation input


CPCM Dielectric	-0.03106233Eh
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	-1111.29791090	Eh
Nuclear Repulsion	2100.82424003	Eh
Electronic Energy	-3212.12215092	Eh
One Electron Energy	-5689.36799937	Eh
Two Electron Energy	2477.24584844	Eh
Potential Energy	-2217.74222169	Eh
Kinetic Energy	1106.44431079	Eh
Virial Ratio	2.00438666
Dispersion correction	-0.020632957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86277	2.12274	0.25996
y	12.88436	-13.26188	-0.37752
z	-0.24898	-0.62348	-0.87246
μ [Debye]			2.50504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2979109	Eh
Final Single Point Energy	-1111.31854386
CPCM Dielectric	-0.03106233	Eh
Nuclear Repulsion	2100.82424003	Eh
Dispersion correction	-0.020632957	Eh

Report data

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