triaziflam_CONF112_octanol

Title:	triaziflam_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371359
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_CONF112_octanol
F	3.790785	-2.326726	0.895898
O	-2.973055	1.603660	-0.280100
N	-1.753471	-1.864735	-0.486190
N	0.491252	-1.630964	-0.033266
N	1.968776	-3.322655	-0.729658
N	-0.344389	-3.497955	-1.219599
N	1.137809	-5.086522	-1.919788
C	-2.145507	-0.650266	0.195885
C	-2.675297	0.340879	-0.843751
C	2.851487	-1.395137	0.437216
C	-3.168684	-0.948512	1.280991
C	1.684906	-2.183151	-0.135018
C	-0.505079	-2.340036	-0.583064
C	-1.971502	2.472549	-0.004467
C	3.497348	-0.591322	-0.677545
C	2.460160	-0.523194	1.611757
C	-2.350543	3.626649	0.680999
C	-0.641894	2.291475	-0.372463
C	-1.415652	4.602766	0.992640
C	0.304817	3.269673	-0.067916
C	-0.087643	4.416348	0.609813
C	0.906905	-3.942999	-1.272837
C	-1.822571	5.848217	1.723856
C	1.741355	3.068304	-0.453260
H	-1.247423	-0.241716	0.658019
H	-1.974711	0.430888	-1.679301
H	-3.619073	-0.024299	-1.255793
H	-2.482370	-2.439774	-0.883129
H	-4.064610	-1.415833	0.865761
H	-3.475363	-0.037572	1.795131
H	-2.749882	-1.623064	2.028265
H	3.846567	-1.238380	-1.483220
H	4.346878	-0.021233	-0.297705
H	2.783275	0.116925	-1.098713
H	1.764650	0.255170	1.304539
H	3.346093	-0.035712	2.021020
H	1.987036	-1.101120	2.406416
H	-0.312331	1.402210	-0.894416
H	0.648782	5.176979	0.846762
H	-1.714531	6.731116	1.090676
H	-2.860314	5.803725	2.052563
H	-1.200315	6.012374	2.604943
H	2.173106	3.978445	-0.871972
H	1.851591	2.276838	-1.194060
H	2.062722	-5.480048	-1.938005
H	0.376611	-5.618073	-2.305541
H	-3.388616	3.754774	0.966552
H	2.349888	2.795041	0.411833

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	1.400189
O2	C14	1.354271
O2	C9	1.414559
N3	C8	1.447015
N3	C13	1.339320
N3	H28	1.009715
N4	C12	1.319119
N4	C13	1.340797
N5	C12	1.316301
N5	C22	1.344411
N6	C13	1.331080
N6	C22	1.329148
N7	H45	1.005315
N7	C22	1.333982
N7	H46	1.005373
C8	C11	1.520953
C8	H25	1.089512
C8	C9	1.530976
C9	H26	1.094105
C9	H27	1.092633
C10	C15	1.518535
C10	C12	1.519648
C10	C16	1.514255
C11	H31	1.090337
C11	H30	1.090048
C11	H29	1.092469
C14	C18	1.391426
C14	C17	1.394806
C15	H34	1.090365
C15	H33	1.091321
C15	H32	1.090757
C16	H36	1.090877
C16	H35	1.088103
C16	H37	1.090563
C17	H47	1.084229
C17	C19	1.387064
C18	H38	1.082515
C18	C20	1.394949
C19	C21	1.394602
C19	C23	1.500469
C20	C21	1.388598
C20	C24	1.500893
C21	H39	1.084908
C23	H40	1.091833
C23	H41	1.089467
C23	H42	1.091084
C24	H43	1.090910
C24	H44	1.089658
C24	H48	1.092415

Solvation input


CPCM Dielectric	-0.03309115Eh
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	-1111.29493344	Eh
Nuclear Repulsion	2122.10240457	Eh
Electronic Energy	-3233.39733801	Eh
One Electron Energy	-5730.87691537	Eh
Two Electron Energy	2497.47957736	Eh
Potential Energy	-2217.72824648	Eh
Kinetic Energy	1106.43331304	Eh
Virial Ratio	2.00439396
Dispersion correction	-0.023577278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.25166	4.31600	-0.93565
y	20.74793	-20.96624	-0.21831
z	4.37805	-5.14509	-0.76704
μ [Debye]			3.12491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29493344	Eh
Final Single Point Energy	-1111.31851072
CPCM Dielectric	-0.03309115	Eh
Nuclear Repulsion	2122.10240457	Eh
Dispersion correction	-0.023577278	Eh

Report data

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