triaziflam_CONF121_octanol

Title:	triaziflam_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371358
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_CONF121_octanol
F	3.885868	-1.527497	-1.163733
O	-2.647751	1.547878	-0.605328
N	-1.669599	-1.975330	-0.141079
N	0.612531	-1.670531	-0.114617
N	1.984096	-3.398637	-0.930817
N	-0.368306	-3.662628	-0.938418
N	1.008190	-5.310273	-1.716138
C	-1.986253	-0.642071	0.329763
C	-2.102114	0.276819	-0.893182
C	3.031383	-1.413914	-0.056651
C	-3.265882	-0.686936	1.148313
C	1.782098	-2.209712	-0.399837
C	-0.444292	-2.446078	-0.405134
C	-1.906627	2.505163	-0.003176
C	2.767297	0.058130	0.167842
C	3.726995	-2.052960	1.131631
C	-2.597617	3.680287	0.304259
C	-0.556333	2.394524	0.296562
C	-1.948531	4.741938	0.909543
C	0.108750	3.462067	0.907508
C	-0.588940	4.621405	1.208770
C	0.864453	-4.093398	-1.186488
C	-2.685492	6.006940	1.236129
C	1.566414	3.334472	1.240227
H	-1.168985	-0.312965	0.971990
H	-1.135138	0.361815	-1.400547
H	-2.800524	-0.173842	-1.601580
H	-2.439764	-2.559846	-0.431751
H	-3.503368	0.291478	1.562809
H	-3.155739	-1.377205	1.984935
H	-4.117862	-1.013353	0.547478
H	2.288333	0.520121	-0.695357
H	3.708119	0.575982	0.359082
H	2.124777	0.206586	1.032540
H	4.649613	-1.519450	1.365477
H	3.969431	-3.097200	0.934561
H	3.087890	-2.014977	2.014053
H	0.001035	1.494057	0.068130
H	-0.072025	5.448033	1.683921
H	-2.605655	6.250123	2.297001
H	-2.277615	6.856010	0.684579
H	-3.744321	5.931523	0.991121
H	1.732461	2.579003	2.010625
H	1.975192	4.274314	1.609854
H	1.918998	-5.636591	-1.989855
H	0.201650	-5.839964	-1.998871
H	-3.651676	3.751185	0.060788
H	2.151280	3.036973	0.368723

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	1.403095
O2	C14	1.352127
O2	C9	1.412859
N3	C8	1.448979
N3	C13	1.338920
N3	H28	1.009606
N4	C12	1.319073
N4	C13	1.342665
N5	C12	1.317682
N5	C22	1.342260
N6	C13	1.330473
N6	C22	1.329209
N7	H45	1.005473
N7	C22	1.334906
N7	H46	1.005494
C8	C11	1.519700
C8	H25	1.090272
C8	C9	1.534072
C9	H26	1.095302
C9	H27	1.092108
C10	C15	1.512300
C10	C12	1.520455
C10	C16	1.517982
C11	H30	1.090201
C11	H29	1.088807
C11	H31	1.092438
C14	C17	1.397462
C14	C18	1.387580
C15	H33	1.090821
C15	H32	1.089933
C15	H34	1.087462
C16	H35	1.091119
C16	H37	1.090214
C16	H36	1.089977
C17	H47	1.084133
C17	C19	1.383757
C18	H38	1.083366
C18	C20	1.398298
C19	C21	1.397338
C19	C23	1.500000
C20	C24	1.500589
C20	C21	1.386216
C21	H39	1.084566
C23	H41	1.091554
C23	H40	1.091312
C23	H42	1.089420
C24	H48	1.090914
C24	H43	1.091704
C24	H44	1.089507

Solvation input


CPCM Dielectric	-0.03174779Eh
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	-1111.29489644	Eh
Nuclear Repulsion	2107.58714309	Eh
Electronic Energy	-3218.88203953	Eh
One Electron Energy	-5701.84116127	Eh
Two Electron Energy	2482.95912174	Eh
Potential Energy	-2217.73665842	Eh
Kinetic Energy	1106.44176199	Eh
Virial Ratio	2.00438625
Dispersion correction	-0.023343584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.29572	5.36708	-0.92864
y	18.25411	-19.00923	-0.75512
z	12.82408	-12.27334	0.55074
μ [Debye]			3.34890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29489644	Eh
Final Single Point Energy	-1111.31824002
CPCM Dielectric	-0.03174779	Eh
Nuclear Repulsion	2107.58714309	Eh
Dispersion correction	-0.023343584	Eh

Report data

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