triaziflam_CONF151_gas

Title:	triaziflam_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371421
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_CONF151_gas
F	2.657423	-2.272229	2.674168
O	-1.861023	1.434561	-0.065029
N	-1.025639	-1.299857	-0.087013
N	0.938626	-2.145584	0.753645
N	2.259368	-3.515001	-0.630413
N	0.244371	-2.591306	-1.468074
N	1.563762	-3.924140	-2.768097
C	-1.336734	-0.556582	1.112659
C	-1.018604	0.920965	0.939785
C	2.992350	-3.110200	1.623698
C	-2.781147	-0.799409	1.531007
C	1.989598	-2.895591	0.505293
C	0.085505	-2.029357	-0.272183
C	-1.804225	2.747506	-0.370955
C	2.895577	-4.546339	2.116349
C	4.397495	-2.754134	1.169793
C	-2.727786	3.190003	-1.319936
C	-0.909177	3.643890	0.192989
C	-2.762096	4.517011	-1.702523
C	-0.934581	4.987512	-0.187413
C	-1.857087	5.411503	-1.127130
C	1.345042	-3.321004	-1.589265
C	-3.756820	4.998921	-2.718150
C	0.039673	5.949290	0.429444
H	-0.669797	-0.927456	1.891270
H	-1.178981	1.445464	1.890536
H	0.037178	1.035656	0.667079
H	-1.606657	-1.172981	-0.899866
H	-2.945905	-1.858049	1.725273
H	-3.487989	-0.479168	0.765510
H	-3.014263	-0.249909	2.443486
H	1.889577	-4.767624	2.474170
H	3.594458	-4.713870	2.936547
H	3.132355	-5.240497	1.312183
H	4.695320	-3.373727	0.327243
H	5.105179	-2.909544	1.984772
H	4.455720	-1.710048	0.861189
H	-0.181773	3.323924	0.928286
H	-1.878686	6.455010	-1.420379
H	-4.398920	5.777545	-2.303932
H	-3.257553	5.423926	-3.590161
H	-4.399600	4.192035	-3.067028
H	-0.065890	5.980411	1.514936
H	-0.105938	6.961563	0.055433
H	2.413464	-4.434979	-2.913128
H	0.938481	-3.762564	-3.534423
H	-3.420529	2.475870	-1.748610
H	1.070466	5.663555	0.214418

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	1.384868
O2	C14	1.349311
O2	C9	1.408226
N3	C8	1.445147
N3	H28	1.007179
N3	C13	1.342050
N4	C12	1.314812
N4	C13	1.339271
N5	C22	1.339038
N5	C12	1.321466
N6	C13	1.330857
N6	C22	1.326131
N7	H45	1.001990
N7	C22	1.342109
N7	H46	1.002167
C8	C11	1.523256
C8	H25	1.090224
C8	C9	1.521262
C9	H26	1.097610
C9	H27	1.096448
C10	C15	1.521370
C10	C16	1.518962
C10	C12	1.517366
C11	H31	1.090372
C11	H29	1.088854
C11	H30	1.090030
C14	C17	1.396185
C14	C18	1.386596
C15	H32	1.090431
C15	H33	1.090516
C15	H34	1.088394
C16	H36	1.090486
C16	H37	1.090295
C16	H35	1.087422
C17	C19	1.381485
C17	H47	1.083347
C18	C20	1.396664
C18	H38	1.082662
C19	C23	1.501070
C19	C21	1.396508
C20	C21	1.383421
C20	C24	1.501566
C21	H39	1.084144
C23	H41	1.091009
C23	H40	1.090928
C23	H42	1.089012
C24	H44	1.088937
C24	H48	1.091061
C24	H43	1.091057

Total SCF energy

	Value	Units
Total Energy	-1111.26474305	Eh
Nuclear Repulsion	2032.78840982	Eh
Electronic Energy	-3144.05315287	Eh
One Electron Energy	-5551.87373527	Eh
Two Electron Energy	2407.82058241	Eh
Potential Energy	-2217.77494903	Eh
Kinetic Energy	1106.51020598	Eh
Virial Ratio	2.00429688
Dispersion correction	-0.019868297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.50477	5.48740	-0.01737
y	14.32978	-14.48165	-0.15188
z	0.02137	-0.77057	-0.74921
μ [Debye]			1.94357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26474305	Eh
Final Single Point Energy	-1111.28461135
Nuclear Repulsion	2032.78840982	Eh
Dispersion correction	-0.019868297	Eh

Report data

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