triaziflam_CONF76_octanol

Title:	triaziflam_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371278
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_CONF76_octanol
F	2.078949	-0.426823	1.899268
O	-2.392768	1.440331	-1.359705
N	-1.721634	-2.071304	-0.432534
N	0.434580	-1.657940	0.257501
N	2.043487	-3.355334	0.000877
N	-0.192069	-3.739405	-0.681026
N	1.414657	-5.341287	-0.939061
C	-2.189746	-0.720608	-0.196179
C	-1.910551	0.114918	-1.450889
C	2.713159	-1.230961	0.943492
C	-3.668590	-0.752601	0.151018
C	1.651281	-2.156285	0.376090
C	-0.460025	-2.496282	-0.282519
C	-1.677632	2.394683	-0.719000
C	3.834460	-1.965013	1.648133
C	3.226902	-0.327140	-0.163775
C	-0.453112	2.182103	-0.092647
C	-2.247595	3.666402	-0.722110
C	0.204127	3.246728	0.523114
C	-1.605107	4.730124	-0.104396
C	-0.378021	4.508749	0.516861
C	1.070793	-4.118704	-0.529880
C	1.544400	3.031079	1.162391
C	-2.221495	6.098110	-0.126385
H	-1.634441	-0.315630	0.650785
H	-0.843534	0.096004	-1.694591
H	-2.443679	-0.329300	-2.294902
H	-2.349657	-2.707895	-0.900871
H	-3.840755	-1.354207	1.043541
H	-4.260829	-1.175473	-0.663953
H	-4.046296	0.248585	0.352072
H	4.393242	-2.585268	0.952181
H	3.457898	-2.606791	2.444985
H	4.527086	-1.245518	2.085968
H	2.413833	0.220142	-0.642265
H	3.731222	-0.916694	-0.929423
H	3.944489	0.392943	0.232158
H	-3.203471	3.815943	-1.212328
H	0.129703	5.332864	1.005477
H	1.758953	3.794686	1.909539
H	1.611055	2.057833	1.645156
H	2.342191	3.075082	0.417294
H	-3.274809	6.068694	0.155188
H	-2.170601	6.537123	-1.124900
H	2.343532	-5.687359	-0.771688
H	0.715085	-5.979863	-1.276530
H	0.001659	1.199340	-0.057706
H	-1.712123	6.777788	0.556036

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	1.400845
O2	C14	1.353776
O2	C9	1.413353
N3	C8	1.448921
N3	C13	1.339690
N3	H28	1.009456
N4	C12	1.320141
N4	C13	1.339685
N5	C22	1.345574
N5	C12	1.316180
N6	C13	1.332653
N6	C22	1.327228
N7	H45	1.005280
N7	C22	1.334309
N7	H46	1.005518
C8	H25	1.090742
C8	C11	1.519391
C8	C9	1.533085
C9	H26	1.094657
C9	H27	1.092663
C10	C16	1.518837
C10	C15	1.514156
C10	C12	1.518471
C11	H31	1.088787
C11	H29	1.090031
C11	H30	1.092587
C14	C18	1.393606
C14	C17	1.391746
C15	H34	1.090460
C15	H32	1.086878
C15	H33	1.090253
C16	H37	1.090969
C16	H36	1.090014
C16	H35	1.090666
C17	H47	1.083448
C17	C19	1.394472
C18	H38	1.084608
C18	C20	1.387756
C19	C23	1.500504
C19	C21	1.389832
C20	C24	1.500601
C20	C21	1.393093
C21	H39	1.084295
C23	H41	1.088445
C23	H40	1.089660
C23	H42	1.092509
C24	H48	1.089551
C24	H43	1.090697
C24	H44	1.091950

Solvation input


CPCM Dielectric	-0.03029082Eh
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	-1111.29576989	Eh
Nuclear Repulsion	2131.54020112	Eh
Electronic Energy	-3242.83597101	Eh
One Electron Energy	-5750.42569121	Eh
Two Electron Energy	2507.58972020	Eh
Potential Energy	-2217.73461597	Eh
Kinetic Energy	1106.43884608	Eh
Virial Ratio	2.00438969
Dispersion correction	-0.023552180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44025	0.68241	0.24216
y	14.26218	-15.84078	-1.57861
z	-0.17421	-0.73174	-0.90596
μ [Debye]			4.66709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29576989	Eh
Final Single Point Energy	-1111.31932207
CPCM Dielectric	-0.03029082	Eh
Nuclear Repulsion	2131.54020112	Eh
Dispersion correction	-0.023552180	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License