triaziflam_CONF15_water

Title:	triaziflam_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371261
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_CONF15_water
F	2.909216	-1.906989	1.865774
O	-2.783007	0.862688	-0.964373
N	-2.089283	-1.673943	-0.077033
N	0.034332	-1.151883	0.659329
N	1.857206	-1.569659	-0.762588
N	-0.338151	-2.117094	-1.469300
N	1.465361	-2.468410	-2.825059
C	-2.782401	-0.805194	0.854452
C	-3.535253	0.290255	0.091650
C	2.295724	-0.703875	1.447497
C	-3.761071	-1.577773	1.723100
C	1.318652	-1.151923	0.367477
C	-0.764919	-1.630049	-0.307658
C	-1.614950	1.502563	-0.681849
C	3.378995	0.198934	0.896421
C	1.629987	-0.091138	2.658117
C	-0.631255	1.444122	-1.664260
C	-1.386001	2.197836	0.499531
C	0.592765	2.070610	-1.470127
C	-0.166706	2.841458	0.700583
C	0.812549	2.769746	-0.285024
C	0.977187	-2.044882	-1.658150
C	1.678757	1.937133	-2.495022
C	0.077369	3.615902	1.961767
H	-2.028574	-0.351982	1.495560
H	-4.413528	-0.138225	-0.395301
H	-3.895710	1.045611	0.796383
H	-2.638027	-2.010352	-0.856356
H	-3.239240	-2.307641	2.341162
H	-4.496565	-2.107540	1.114744
H	-4.300833	-0.902938	2.388324
H	2.942153	1.127686	0.528601
H	3.920119	-0.267747	0.075581
H	4.090323	0.456264	1.682191
H	2.384235	0.147188	3.408883
H	0.894389	-0.755857	3.106972
H	1.126342	0.837637	2.391103
H	-2.142409	2.247973	1.273571
H	1.765978	3.261546	-0.125402
H	2.372031	2.776910	-2.460599
H	2.260688	1.028922	-2.321229
H	1.274682	1.871132	-3.505017
H	-0.244973	4.653770	1.851487
H	1.135462	3.634325	2.221591
H	2.458494	-2.488636	-2.978934
H	0.859122	-2.887066	-3.509077
H	-0.820874	0.890215	-2.576508
H	-0.472147	3.197229	2.804391

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	1.413793
O2	C9	1.417300
O2	C14	1.361476
N3	C8	1.450104
N3	C13	1.345011
N3	H28	1.010760
N4	C13	1.342575
N4	C12	1.317063
N5	C22	1.342498
N5	C12	1.319693
N6	C13	1.329946
N6	C22	1.330787
N7	H45	1.005186
N7	C22	1.333929
N7	H46	1.005325
C8	C9	1.532534
C8	C11	1.519613
C8	H25	1.088428
C9	H27	1.094139
C9	H26	1.091826
C10	C16	1.511375
C10	C12	1.523765
C10	C15	1.514010
C11	H29	1.089502
C11	H31	1.090536
C11	H30	1.091651
C14	C18	1.389777
C14	C17	1.391475
C15	H32	1.090276
C15	H34	1.090707
C15	H33	1.088294
C16	H35	1.090568
C16	H36	1.088314
C16	H37	1.089760
C17	C19	1.388668
C17	H47	1.083958
C18	C20	1.393324
C18	H38	1.083423
C19	C23	1.499201
C19	C21	1.393401
C20	C24	1.499974
C20	C21	1.391224
C21	H39	1.084607
C23	H40	1.089513
C23	H41	1.092563
C23	H42	1.089827
C24	H48	1.089619
C24	H43	1.092353
C24	H44	1.089683

Solvation input


CPCM Dielectric	-0.03865884Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.28014589	Eh
Nuclear Repulsion	2288.56836154	Eh
Electronic Energy	-3399.84850743	Eh
One Electron Energy	-6064.94323687	Eh
Two Electron Energy	2665.09472944	Eh
Potential Energy	-2217.72947978	Eh
Kinetic Energy	1106.44933389	Eh
Virial Ratio	2.00436605
Dispersion correction	-0.029872875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.86286	2.76857	-1.09429
y	14.19094	-13.55687	0.63408
z	6.58268	-6.92297	-0.34029
μ [Debye]			3.32900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28014589	Eh
Final Single Point Energy	-1111.31001876
CPCM Dielectric	-0.03865884	Eh
Nuclear Repulsion	2288.56836154	Eh
Dispersion correction	-0.029872875	Eh

Report data

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