triaziflam_CONF337_octanol

Title:	triaziflam_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371291
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_CONF337_octanol
F	3.831304	-1.468221	0.080608
O	-1.998626	1.340962	0.614854
N	-1.651228	-2.114811	-0.495680
N	0.516527	-2.015102	0.253055
N	2.114712	-3.440040	-0.714916
N	-0.141425	-3.549512	-1.426294
N	1.446140	-4.936806	-2.305603
C	-2.096448	-1.021835	0.345800
C	-1.661528	0.300228	-0.280766
C	2.838124	-1.891856	0.982272
C	-3.601802	-1.115068	0.524764
C	1.738680	-2.487797	0.114982
C	-0.395126	-2.573815	-0.559078
C	-1.613065	2.602224	0.324070
C	2.397979	-0.682303	1.776049
C	3.442324	-2.961230	1.872004
C	-1.958278	3.576314	1.265309
C	-0.915133	2.959224	-0.821263
C	-1.605762	4.900187	1.067368
C	-0.552172	4.293486	-1.028720
C	-0.898683	5.249093	-0.087527
C	1.125739	-3.951636	-1.464716
C	-1.965977	5.952499	2.074057
C	0.205777	4.665802	-2.269037
H	-1.610899	-1.117414	1.319706
H	-0.581511	0.282021	-0.456654
H	-2.161618	0.438735	-1.247454
H	-2.310231	-2.518137	-1.144497
H	-3.880103	-2.067334	0.977297
H	-4.120994	-1.027848	-0.432536
H	-3.967631	-0.322757	1.175726
H	3.248317	-0.272458	2.322845
H	1.635855	-0.952652	2.504905
H	1.989493	0.100948	1.138022
H	3.830517	-3.794044	1.286889
H	2.691639	-3.353699	2.558838
H	4.255170	-2.546894	2.470306
H	-0.640186	2.223609	-1.566684
H	-0.616651	6.284125	-0.247299
H	-2.556721	6.750111	1.620299
H	-2.543413	5.540879	2.901111
H	-1.072976	6.419891	2.493504
H	1.135646	4.100229	-2.351568
H	0.459549	5.725168	-2.282006
H	2.403925	-5.227175	-2.399513
H	0.756945	-5.318666	-2.929687
H	-2.504097	3.281679	2.154496
H	-0.374831	4.453615	-3.168895

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	1.406724
O2	C9	1.413824
O2	C14	1.350553
N3	C8	1.449450
N3	H28	1.008920
N3	C13	1.338841
N4	C12	1.317635
N4	C13	1.342696
N5	C12	1.317914
N5	C22	1.342385
N6	C22	1.329994
N6	C13	1.329817
N7	C22	1.334282
N7	H45	1.005229
N7	H46	1.005131
C8	C11	1.518819
C8	H25	1.092422
C8	C9	1.526300
C9	H26	1.094397
C9	H27	1.097160
C10	C12	1.521879
C10	C15	1.512226
C10	C16	1.516655
C11	H31	1.088733
C11	H29	1.090435
C11	H30	1.092516
C14	C17	1.397839
C14	C18	1.387929
C15	H32	1.090887
C15	H34	1.089689
C15	H33	1.088647
C16	H37	1.091035
C16	H35	1.089327
C16	H36	1.090551
C17	H47	1.084150
C17	C19	1.384228
C18	C20	1.398225
C18	H38	1.082764
C19	C21	1.398384
C19	C23	1.500179
C20	C24	1.500497
C20	C21	1.385315
C21	H39	1.084601
C23	H42	1.091715
C23	H40	1.091357
C23	H41	1.089441
C24	H44	1.089415
C24	H48	1.091730
C24	H43	1.091485

Solvation input


CPCM Dielectric	-0.03178303Eh
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	-1111.29688113	Eh
Nuclear Repulsion	2062.00390559	Eh
Electronic Energy	-3173.30078671	Eh
One Electron Energy	-5611.13190275	Eh
Two Electron Energy	2437.83111604	Eh
Potential Energy	-2217.73794999	Eh
Kinetic Energy	1106.44106886	Eh
Virial Ratio	2.00438868
Dispersion correction	-0.020443445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.69640	8.53012	-1.16628
y	17.32819	-18.10460	-0.77641
z	6.28880	-6.82877	-0.53996
μ [Debye]			3.81656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29688113	Eh
Final Single Point Energy	-1111.31732457
CPCM Dielectric	-0.03178303	Eh
Nuclear Repulsion	2062.00390559	Eh
Dispersion correction	-0.020443445	Eh

Report data

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