triaziflam_CONF294_gas

Title:	triaziflam_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371385
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_CONF294_gas
F	3.878696	-2.502639	1.296030
O	-1.999382	1.378701	0.312389
N	-1.578307	-2.108753	-0.645136
N	0.481100	-2.035431	0.363886
N	2.153072	-3.531407	-0.342867
N	0.007619	-3.584335	-1.360697
N	1.666410	-5.015650	-2.003802
C	-2.088945	-0.984687	0.109090
C	-1.560374	0.314081	-0.494269
C	2.626385	-1.931014	1.433286
C	-3.607606	-1.040782	0.134076
C	1.700536	-2.552662	0.405161
C	-0.325779	-2.588863	-0.542711
C	-1.580511	2.630423	0.031803
C	2.757896	-0.436173	1.189079
C	2.117125	-2.240739	2.832292
C	-0.758117	2.957855	-1.036063
C	-2.027382	3.628963	0.899071
C	-0.377531	4.285576	-1.242414
C	-1.655703	4.945626	0.704222
C	-0.827541	5.264043	-0.374157
C	1.253738	-4.014467	-1.214758
C	0.503828	4.630496	-2.407882
C	-2.113774	6.022133	1.644224
H	-1.706625	-1.062377	1.129038
H	-0.466198	0.272576	-0.526839
H	-1.927452	0.420939	-1.524744
H	-2.146186	-2.513824	-1.370366
H	-4.014924	-0.208673	0.703677
H	-3.953029	-1.966499	0.593950
H	-4.025285	-0.984149	-0.874447
H	3.422869	0.008997	1.929628
H	1.788134	0.051139	1.259524
H	3.168992	-0.237255	0.199357
H	1.121243	-1.826577	2.976654
H	2.783536	-1.810180	3.580281
H	2.068344	-3.317269	2.998152
H	-2.668316	3.353118	1.727626
H	-0.533073	6.295352	-0.533297
H	1.408467	4.021007	-2.418001
H	-0.009514	4.461747	-3.356136
H	0.810375	5.675191	-2.383114
H	-1.285462	6.388636	2.253184
H	-2.886590	5.664694	2.323148
H	2.603428	-5.359608	-1.911668
H	1.039035	-5.421534	-2.671411
H	-0.401066	2.200759	-1.722519
H	-2.517297	6.877858	1.101956

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	1.383430
O2	C9	1.406002
O2	C14	1.349440
N3	C8	1.446766
N3	H28	1.006244
N3	C13	1.345297
N4	C13	1.333889
N4	C12	1.325238
N5	C12	1.312355
N5	C22	1.342514
N6	C13	1.330872
N6	C22	1.326320
N7	C22	1.339872
N7	H45	1.002396
N7	H46	1.002019
C8	C11	1.519902
C8	H25	1.092016
C8	C9	1.526508
C9	H26	1.095447
C9	H27	1.099110
C10	C15	1.520356
C10	C16	1.520688
C10	C12	1.516800
C11	H29	1.087547
C11	H30	1.089841
C11	H31	1.093061
C14	C18	1.396041
C14	C17	1.387041
C15	H32	1.090311
C15	H33	1.087600
C15	H34	1.090008
C16	H37	1.090324
C16	H35	1.088187
C16	H36	1.090400
C17	C19	1.396520
C17	H47	1.082544
C18	H38	1.083231
C18	C20	1.381924
C19	C23	1.501359
C19	C21	1.383393
C20	C21	1.396475
C20	C24	1.500767
C21	H39	1.084267
C23	H42	1.089023
C23	H41	1.091413
C23	H40	1.090849
C24	H48	1.090482
C24	H43	1.091447
C24	H44	1.089011

Total SCF energy

	Value	Units
Total Energy	-1111.26356744	Eh
Nuclear Repulsion	2064.61894630	Eh
Electronic Energy	-3175.88251374	Eh
One Electron Energy	-5615.26596915	Eh
Two Electron Energy	2439.38345541	Eh
Potential Energy	-2217.76973949	Eh
Kinetic Energy	1106.50617205	Eh
Virial Ratio	2.00429947
Dispersion correction	-0.020640679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41446	10.55874	-0.85572
y	22.28808	-22.41695	-0.12887
z	1.91215	-2.59126	-0.67910
μ [Debye]			2.79603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26356744	Eh
Final Single Point Energy	-1111.28420812
Nuclear Repulsion	2064.6189463	Eh
Dispersion correction	-0.020640679	Eh

Report data

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