triaziflam_CONF204_gas

Title:	triaziflam_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371399
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_CONF204_gas
F	3.782195	-3.368264	1.872023
O	-1.956261	1.229691	-0.368832
N	-1.215291	-1.505131	-0.448256
N	0.622437	-2.148337	0.781950
N	2.473315	-3.067259	-0.345400
N	0.570269	-2.357002	-1.573793
N	2.400458	-3.232535	-2.618814
C	-1.888544	-0.892757	0.674081
C	-1.519063	0.580038	0.800121
C	2.503140	-2.883954	2.082196
C	-3.391432	-1.110906	0.558711
C	1.832927	-2.687319	0.734799
C	0.029915	-2.012452	-0.406832
C	-1.717482	2.547500	-0.530059
C	2.616534	-1.560647	2.822097
C	1.731741	-3.922295	2.882898
C	-1.051246	3.340008	0.391393
C	-2.191412	3.107709	-1.717869
C	-0.852686	4.697615	0.129164
C	-2.001907	4.449489	-1.986294
C	-1.328153	5.239042	-1.051665
C	1.787864	-2.871197	-1.483269
C	-0.126517	5.545103	1.133257
C	-2.507361	5.058453	-3.261624
H	-1.524287	-1.384791	1.576700
H	-1.995166	1.009202	1.691763
H	-0.433142	0.672601	0.922785
H	-1.564695	-1.308052	-1.371972
H	-3.798242	-0.672652	-0.352459
H	-3.912107	-0.654834	1.400285
H	-3.622941	-2.174927	0.556447
H	3.203778	-0.842536	2.249446
H	3.104804	-1.709002	3.785488
H	1.630758	-1.135012	2.994338
H	1.692033	-4.873176	2.351169
H	0.711510	-3.587426	3.058534
H	2.212977	-4.090496	3.846846
H	-2.709383	2.472269	-2.426109
H	-1.175417	6.292956	-1.255791
H	-0.647152	5.559291	2.092124
H	0.879821	5.166191	1.318008
H	-0.032466	6.575868	0.794935
H	-3.209229	5.869316	-3.061240
H	-3.018769	4.325507	-3.883818
H	3.324088	-3.619697	-2.579100
H	1.941355	-3.104419	-3.500203
H	-0.675303	2.927157	1.319074
H	-1.690210	5.478263	-3.850095

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	1.383731
O2	C14	1.348937
O2	C9	1.406998
N3	H28	1.007062
N3	C8	1.444961
N3	C13	1.345224
N4	C12	1.325900
N4	C13	1.335197
N5	C12	1.311976
N5	C22	1.342769
N6	C13	1.331351
N6	C22	1.324813
N7	H45	1.002279
N7	C22	1.339888
N7	H46	1.002016
C8	C11	1.523014
C8	C9	1.523656
C8	H25	1.090643
C9	H26	1.098126
C9	H27	1.096740
C10	C12	1.517672
C10	C16	1.521293
C10	C15	1.520346
C11	H30	1.089656
C11	H29	1.089859
C11	H31	1.088918
C14	C18	1.396186
C14	C17	1.386006
C15	H32	1.090169
C15	H33	1.090201
C15	H34	1.087468
C16	H37	1.090447
C16	H36	1.088052
C16	H35	1.090178
C17	C19	1.396885
C17	H47	1.082761
C18	C20	1.381426
C18	H38	1.083366
C19	C21	1.383318
C19	C23	1.501253
C20	C24	1.500929
C20	C21	1.396735
C21	H39	1.084311
C23	H40	1.091187
C23	H41	1.091065
C23	H42	1.088937
C24	H48	1.090997
C24	H43	1.090996
C24	H44	1.088978

Total SCF energy

	Value	Units
Total Energy	-1111.26395628	Eh
Nuclear Repulsion	2055.55288578	Eh
Electronic Energy	-3166.81684206	Eh
One Electron Energy	-5597.15765201	Eh
Two Electron Energy	2430.34080996	Eh
Potential Energy	-2217.77072749	Eh
Kinetic Energy	1106.50677121	Eh
Virial Ratio	2.00429928
Dispersion correction	-0.020449612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.12367	13.35600	-0.76768
y	19.18395	-18.70944	0.47451
z	5.45336	-5.66813	-0.21477
μ [Debye]			2.35800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26395628	Eh
Final Single Point Energy	-1111.28440589
Nuclear Repulsion	2055.55288578	Eh
Dispersion correction	-0.020449612	Eh

Report data

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