triaziflam_CONF249_octanol

Title:	triaziflam_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371311
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_CONF249_octanol
F	2.071004	-5.319021	1.922497
O	-1.636225	1.723088	-0.344599
N	-0.101382	-0.650921	-0.287513
N	1.049442	-2.248179	0.904081
N	2.419393	-3.757721	-0.267232
N	1.218614	-2.095560	-1.452398
N	2.565659	-3.583471	-2.540704
C	-0.829891	-0.157923	0.864789
C	-0.908525	1.356038	0.812248
C	2.291810	-3.946804	2.129969
C	-2.197652	-0.818035	0.993757
C	1.883933	-3.265216	0.831864
C	0.741633	-1.689977	-0.278021
C	-1.805714	3.031799	-0.631300
C	3.776168	-3.751717	2.372747
C	1.463824	-3.527570	3.323773
C	-1.327625	4.070196	0.154600
C	-2.515930	3.308147	-1.802681
C	-1.557942	5.395412	-0.228181
C	-2.751025	4.616161	-2.188631
C	-2.265117	5.656717	-1.390829
C	2.051260	-3.130474	-1.395947
C	-1.034392	6.511570	0.627034
C	-3.516098	4.922297	-3.441980
H	-0.241599	-0.395648	1.751361
H	-1.405195	1.722157	1.717582
H	0.101578	1.779201	0.785160
H	-0.380108	-0.319675	-1.199418
H	-2.818510	-0.645531	0.114136
H	-2.730585	-0.434827	1.865355
H	-2.088922	-1.895587	1.120695
H	4.366945	-4.128689	1.538557
H	4.086103	-4.270292	3.281233
H	4.007793	-2.693929	2.498207
H	0.398421	-3.684494	3.157942
H	1.615650	-2.474297	3.551659
H	1.765166	-4.102901	4.200228
H	-2.881554	2.484497	-2.405398
H	-2.444240	6.684292	-1.688064
H	-1.279226	7.486719	0.207348
H	-1.451339	6.470284	1.635034
H	0.050968	6.458454	0.730185
H	-3.804261	4.014515	-3.970872
H	-2.926492	5.533568	-4.127422
H	3.185805	-4.374431	-2.539279
H	2.312321	-3.160369	-3.416640
H	-0.776156	3.878944	1.066778
H	-4.427331	5.481885	-3.222600

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	1.405268
O2	C14	1.350425
O2	C9	1.415121
N3	H28	1.009447
N3	C13	1.338059
N3	C8	1.449680
N4	C12	1.317556
N4	C13	1.343019
N5	C12	1.318063
N5	C22	1.342743
N6	C22	1.329486
N6	C13	1.330853
N7	H45	1.005087
N7	C22	1.334272
N7	H46	1.005216
C8	C11	1.524189
C8	C9	1.516912
C8	H25	1.090234
C9	H26	1.095607
C9	H27	1.095495
C10	C12	1.521842
C10	C15	1.516680
C10	C16	1.512113
C11	H31	1.090437
C11	H30	1.091123
C11	H29	1.090392
C14	C18	1.397465
C14	C17	1.387255
C15	H33	1.091021
C15	H32	1.089495
C15	H34	1.090094
C16	H37	1.090865
C16	H35	1.089591
C16	H36	1.088286
C17	C19	1.398487
C17	H47	1.082942
C18	H38	1.084135
C18	C20	1.383881
C19	C21	1.385687
C19	C23	1.500435
C20	C21	1.398339
C20	C24	1.499980
C21	H39	1.084594
C23	H40	1.089493
C23	H41	1.091610
C23	H42	1.091544
C24	H43	1.089419
C24	H44	1.091384
C24	H48	1.091610

Solvation input


CPCM Dielectric	-0.03105047Eh
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	-1111.29766220	Eh
Nuclear Repulsion	2010.37392193	Eh
Electronic Energy	-3121.67158414	Eh
One Electron Energy	-5507.61365716	Eh
Two Electron Energy	2385.94207303	Eh
Potential Energy	-2217.74529471	Eh
Kinetic Energy	1106.44763251	Eh
Virial Ratio	2.00438342
Dispersion correction	-0.020013595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40934	9.45937	0.05003
y	23.32847	-21.72022	1.60825
z	4.71155	-4.85068	-0.13913
μ [Debye]			4.10508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2976622	Eh
Final Single Point Energy	-1111.3176758
CPCM Dielectric	-0.03105047	Eh
Nuclear Repulsion	2010.37392193	Eh
Dispersion correction	-0.020013595	Eh

Report data

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