triaziflam_CONF228_octanol

Title:	triaziflam_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371319
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_CONF228_octanol
F	3.146343	-4.916542	1.914077
O	-1.693171	1.667115	-0.390548
N	-0.206146	-0.745521	-0.355913
N	0.992090	-2.291059	0.856582
N	2.529870	-3.671048	-0.269805
N	1.259752	-2.074791	-1.482803
N	2.764800	-3.433488	-2.529853
C	-0.975111	-0.276029	0.778718
C	-1.023354	1.240617	0.780942
C	2.247272	-3.874528	2.142899
C	-2.358677	-0.912701	0.826728
C	1.906142	-3.244877	0.805138
C	0.702191	-1.727773	-0.322343
C	-1.842720	2.989329	-0.620858
C	2.933581	-2.856996	3.037629
C	1.012592	-4.470423	2.793628
C	-1.391466	3.984667	0.233714
C	-2.501325	3.328225	-1.806047
C	-1.597135	5.328798	-0.092997
C	-2.711781	4.655562	-2.136961
C	-2.253431	5.652144	-1.269788
C	2.163425	-3.043915	-1.404679
C	-1.101156	6.396734	0.836717
C	-3.421580	5.028626	-3.404836
H	-0.430038	-0.557261	1.679749
H	-1.551424	1.582490	1.678075
H	-0.005397	1.644278	0.813679
H	-0.450438	-0.399143	-1.271831
H	-2.934331	-0.708293	-0.076669
H	-2.925603	-0.539887	1.681229
H	-2.274644	-1.994708	0.932293
H	3.835697	-2.459674	2.569419
H	3.213410	-3.314669	3.987613
H	2.267547	-2.022100	3.248480
H	0.547784	-5.220491	2.151988
H	0.273928	-3.698386	2.998856
H	1.277281	-4.944641	3.739738
H	-2.846970	2.538248	-2.463222
H	-2.414103	6.694349	-1.523628
H	-1.550019	6.302930	1.827301
H	-0.019620	6.334977	0.971452
H	-1.330745	7.393613	0.461810
H	-4.333550	5.591579	-3.197112
H	-3.700315	4.149753	-3.985167
H	3.441808	-4.176211	-2.511986
H	2.521010	-3.015087	-3.410910
H	-0.879845	3.745317	1.157716
H	-2.796858	5.661007	-4.038079

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	1.395164
O2	C9	1.415254
O2	C14	1.350429
N3	H28	1.009238
N3	C13	1.338291
N3	C8	1.448833
N4	C13	1.338356
N4	C12	1.322084
N5	C22	1.347411
N5	C12	1.313834
N6	C22	1.327377
N6	C13	1.333403
N7	C22	1.333955
N7	H45	1.005135
N7	H46	1.005363
C8	C9	1.517415
C8	C11	1.523782
C8	H25	1.089978
C9	H26	1.095711
C9	H27	1.095559
C10	C16	1.517555
C10	C12	1.517378
C10	C15	1.518859
C11	H31	1.090387
C11	H30	1.091131
C11	H29	1.090544
C14	C17	1.387307
C14	C18	1.397599
C15	H34	1.088628
C15	H32	1.091283
C15	H33	1.090980
C16	H37	1.090902
C16	H36	1.088018
C16	H35	1.091032
C17	C19	1.398473
C17	H47	1.082970
C18	H38	1.084165
C18	C20	1.384059
C19	C21	1.385682
C19	C23	1.500284
C20	C24	1.500166
C20	C21	1.398302
C21	H39	1.084639
C23	H40	1.091574
C23	H42	1.089511
C23	H41	1.091644
C24	H48	1.091412
C24	H43	1.091675
C24	H44	1.089447

Solvation input


CPCM Dielectric	-0.03162137Eh
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	-1111.29873346	Eh
Nuclear Repulsion	2012.95453917	Eh
Electronic Energy	-3124.25327263	Eh
One Electron Energy	-5512.72359074	Eh
Two Electron Energy	2388.47031812	Eh
Potential Energy	-2217.73870207	Eh
Kinetic Energy	1106.43996861	Eh
Virial Ratio	2.00439135
Dispersion correction	-0.020056235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13602	14.43245	-0.70357
y	21.98620	-20.64971	1.33649
z	5.24188	-5.28374	-0.04186
μ [Debye]			3.84054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29873346	Eh
Final Single Point Energy	-1111.31878969
CPCM Dielectric	-0.03162137	Eh
Nuclear Repulsion	2012.95453917	Eh
Dispersion correction	-0.020056235	Eh

Report data

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