triaziflam_CONF13_water

Title:	triaziflam_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371262
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_CONF13_water
F	2.927887	-1.895219	1.847860
O	-2.782285	0.866737	-0.975865
N	-2.091149	-1.675745	-0.087006
N	0.034413	-1.163236	0.647424
N	1.855842	-1.582068	-0.775279
N	-0.341730	-2.122713	-1.482808
N	1.462134	-2.491149	-2.833443
C	-2.773724	-0.797050	0.843700
C	-3.535476	0.287826	0.076705
C	2.293815	-0.702541	1.430847
C	-3.737497	-1.556767	1.739705
C	1.318126	-1.161751	0.354240
C	-0.766595	-1.637767	-0.319910
C	-1.615596	1.506880	-0.684927
C	3.361375	0.215553	0.874781
C	1.622171	-0.094130	2.640497
C	-0.620442	1.444065	-1.655029
C	-1.399180	2.205715	0.496880
C	0.602562	2.068736	-1.447360
C	-0.181559	2.846899	0.711918
C	0.808896	2.770986	-0.262043
C	0.974391	-2.055723	-1.670655
C	1.703647	1.925225	-2.454286
C	0.049472	3.620247	1.975867
H	-2.010228	-0.335618	1.467545
H	-4.406889	-0.149868	-0.414678
H	-3.906296	1.041029	0.778323
H	-2.643975	-2.006515	-0.866128
H	-4.260701	-0.871636	2.407858
H	-3.203752	-2.278596	2.356386
H	-4.486880	-2.093049	1.155625
H	3.903086	-0.240670	0.049265
H	4.073758	0.476752	1.658026
H	2.910488	1.140885	0.515813
H	1.106821	0.827349	2.370564
H	2.374770	0.156513	3.388740
H	0.896363	-0.766769	3.092231
H	-2.165594	2.260488	1.260536
H	1.761907	3.259161	-0.090882
H	1.318243	1.892887	-3.473135
H	2.421055	2.742520	-2.387392
H	2.253843	0.995808	-2.288623
H	-0.272501	4.657762	1.863887
H	1.104697	3.638203	2.246280
H	2.454894	-2.508371	-2.990006
H	0.853391	-2.900171	-3.520365
H	-0.798982	0.886311	-2.566959
H	-0.508534	3.199073	2.811674

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	1.413658
O2	C9	1.417864
O2	C14	1.362201
N3	C8	1.450595
N3	C13	1.345411
N3	H28	1.010968
N4	C13	1.342583
N4	C12	1.316768
N5	C22	1.342760
N5	C12	1.319704
N6	C13	1.329667
N6	C22	1.331146
N7	H45	1.005177
N7	C22	1.334003
N7	H46	1.004853
C8	C9	1.531504
C8	C11	1.519491
C8	H25	1.088590
C9	H27	1.094116
C9	H26	1.091968
C10	C16	1.511464
C10	C12	1.523787
C10	C15	1.513866
C11	H30	1.089136
C11	H29	1.090677
C11	H31	1.091019
C14	C18	1.389919
C14	C17	1.391178
C15	H34	1.090136
C15	H33	1.090499
C15	H32	1.087689
C16	H36	1.090456
C16	H37	1.087798
C16	H35	1.089758
C17	C19	1.388913
C17	H47	1.083782
C18	C20	1.392824
C18	H38	1.083310
C19	C23	1.498961
C19	C21	1.393092
C20	C24	1.499670
C20	C21	1.391174
C21	H39	1.084362
C23	H41	1.089550
C23	H42	1.092692
C23	H40	1.089787
C24	H48	1.089647
C24	H43	1.092082
C24	H44	1.089470

Solvation input


CPCM Dielectric	-0.03857623Eh
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	-1111.28016815	Eh
Nuclear Repulsion	2289.61424100	Eh
Electronic Energy	-3400.89440915	Eh
One Electron Energy	-6066.99252093	Eh
Two Electron Energy	2666.09811178	Eh
Potential Energy	-2217.73636277	Eh
Kinetic Energy	1106.45619462	Eh
Virial Ratio	2.00435984
Dispersion correction	-0.029981105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90253	2.80205	-1.10048
y	14.24920	-13.60616	0.64304
z	6.73768	-7.07792	-0.34023
μ [Debye]			3.35316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28016815	Eh
Final Single Point Energy	-1111.31014925
CPCM Dielectric	-0.03857623	Eh
Nuclear Repulsion	2289.614241	Eh
Dispersion correction	-0.029981105	Eh

Report data

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