triaziflam_CONF70_octanol

Title:	triaziflam_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371281
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_CONF70_octanol
F	2.554487	0.066972	-0.176031
O	-2.281216	1.430818	-1.426919
N	-1.690957	-2.086993	-0.452685
N	0.496956	-1.606541	0.050603
N	2.082771	-3.340876	-0.017545
N	-0.187229	-3.799384	-0.520228
N	1.387874	-5.452387	-0.548996
C	-2.149791	-0.725637	-0.256549
C	-1.790382	0.106217	-1.491931
C	2.792762	-1.094539	0.577282
C	-3.646533	-0.738514	0.003390
C	1.720343	-2.089743	0.165248
C	-0.428718	-2.506652	-0.304299
C	-1.664681	2.357260	-0.656842
C	2.623083	-0.743615	2.044056
C	4.198491	-1.555595	0.261716
C	-0.483457	2.148342	0.042682
C	-2.294618	3.603196	-0.609698
C	0.069963	3.187937	0.795643
C	-1.752605	4.639395	0.132238
C	-0.565571	4.419875	0.834577
C	1.077608	-4.168763	-0.360556
C	1.329373	2.951689	1.576779
C	-2.428151	5.977518	0.192020
H	-1.644320	-0.318653	0.621628
H	-0.710650	0.090389	-1.667599
H	-2.269772	-0.336389	-2.367768
H	-2.361587	-2.777584	-0.754539
H	-3.880782	-1.340187	0.881970
H	-4.196096	-1.148067	-0.847392
H	-4.020303	0.267054	0.188670
H	2.787603	-1.624771	2.665157
H	1.620376	-0.369435	2.251635
H	3.348026	0.014336	2.344409
H	4.319503	-1.798501	-0.793950
H	4.458212	-2.439397	0.840539
H	4.909060	-0.768801	0.518082
H	-3.212863	3.751358	-1.166791
H	-0.134209	5.225611	1.418764
H	2.049765	2.363530	1.009964
H	1.807583	3.889385	1.858517
H	1.121446	2.403374	2.498521
H	-3.298962	6.020879	-0.461336
H	-1.749590	6.779205	-0.104039
H	2.344555	-5.755821	-0.490868
H	0.688052	-6.103953	-0.859858
H	0.026916	1.193308	0.017308
H	-2.764209	6.204933	1.205602

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	1.404764
O2	C14	1.353303
O2	C9	1.414112
N3	C8	1.449927
N3	C13	1.338424
N3	H28	1.008849
N4	C12	1.320342
N4	C13	1.339040
N5	C12	1.315333
N5	C22	1.346628
N6	C13	1.332703
N6	C22	1.327309
N7	H45	1.005331
N7	C22	1.333966
N7	H46	1.005447
C8	H25	1.091939
C8	C11	1.519201
C8	C9	1.532098
C9	H26	1.094043
C9	H27	1.092156
C10	C15	1.517684
C10	C16	1.512689
C10	C12	1.519962
C11	H31	1.088669
C11	H29	1.090315
C11	H30	1.092512
C14	C18	1.396925
C14	C17	1.388622
C15	H34	1.090983
C15	H33	1.090193
C15	H32	1.090536
C16	H36	1.087932
C16	H35	1.089990
C16	H37	1.090723
C17	C19	1.397849
C17	H47	1.083150
C18	H38	1.084195
C18	C20	1.384903
C19	C23	1.500700
C19	C21	1.386755
C20	C21	1.396610
C20	C24	1.500170
C21	H39	1.084693
C23	H41	1.089649
C23	H42	1.092470
C23	H40	1.089117
C24	H44	1.091237
C24	H48	1.091788
C24	H43	1.089526

Solvation input


CPCM Dielectric	-0.02921894Eh
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	-1111.29556067	Eh
Nuclear Repulsion	2140.00094252	Eh
Electronic Energy	-3251.29650318	Eh
One Electron Energy	-5767.55380125	Eh
Two Electron Energy	2516.25729807	Eh
Potential Energy	-2217.73436762	Eh
Kinetic Energy	1106.43880695	Eh
Virial Ratio	2.00438954
Dispersion correction	-0.023738544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.08984	2.97930	-0.11054
y	12.52850	-14.45131	-1.92282
z	8.57564	-8.05915	0.51649
μ [Debye]			5.06846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29556067	Eh
Final Single Point Energy	-1111.31929921
CPCM Dielectric	-0.02921894	Eh
Nuclear Repulsion	2140.00094252	Eh
Dispersion correction	-0.023738544	Eh

Report data

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