triaziflam_CONF212_gas

Title:	triaziflam_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371397
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_CONF212_gas
F	3.545038	-4.356369	1.936958
O	-1.824905	1.555387	-0.372132
N	-0.556034	-0.963277	-0.399332
N	0.901916	-2.245606	0.841498
N	2.528511	-3.517701	-0.288555
N	0.996261	-2.188081	-1.521737
N	2.584412	-3.450641	-2.567451
C	-1.288012	-0.465224	0.740807
C	-1.213673	1.052116	0.791670
C	2.418432	-3.580071	2.141671
C	-2.722615	-0.983664	0.749665
C	1.927644	-3.082709	0.794105
C	0.474252	-1.823505	-0.351391
C	-1.842899	2.887703	-0.589035
C	2.808798	-2.411766	3.032918
C	1.350427	-4.454725	2.780711
C	-1.309158	3.826024	0.280212
C	-2.448971	3.302057	-1.776388
C	-1.377580	5.185520	-0.032641
C	-2.524527	4.644476	-2.094288
C	-1.984289	5.581881	-1.210852
C	2.013175	-3.032104	-1.429448
C	-0.786699	6.190237	0.913236
C	-3.175748	5.098591	-3.367921
H	-0.772889	-0.836111	1.627352
H	-1.724445	1.417484	1.692007
H	-0.163806	1.363632	0.848892
H	-0.839386	-0.671245	-1.320520
H	-3.271212	-0.674563	-0.139820
H	-3.264584	-0.610896	1.619826
H	-2.728569	-2.072069	0.791557
H	3.171935	-2.777094	3.993971
H	1.953445	-1.763598	3.208606
H	3.598850	-1.817252	2.573388
H	1.110169	-5.305200	2.142096
H	0.439064	-3.882952	2.944926
H	1.698726	-4.836736	3.741001
H	-2.860023	2.554188	-2.443540
H	-2.040271	6.636975	-1.454220
H	-0.921028	7.208723	0.552130
H	-1.247254	6.126607	1.900318
H	0.283902	6.026184	1.045712
H	-2.475866	5.655252	-3.992739
H	-4.021135	5.758048	-3.165917
H	3.372115	-4.069086	-2.524579
H	2.262200	-3.102828	-3.450226
H	-0.833607	3.527887	1.206024
H	-3.545467	4.258743	-3.954283

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	1.383397
O2	C14	1.349977
O2	C9	1.407594
N3	C13	1.343049
N3	C8	1.443525
N3	H28	1.007054
N4	C13	1.335683
N4	C12	1.324804
N5	C22	1.342763
N5	C12	1.312407
N6	C22	1.324766
N6	C13	1.332336
N7	C22	1.340349
N7	H45	1.002391
N7	H46	1.002041
C8	C11	1.525432
C8	C9	1.520011
C8	H25	1.090354
C9	H26	1.097720
C9	H27	1.096603
C10	C16	1.521192
C10	C12	1.517951
C10	C15	1.520409
C11	H30	1.090810
C11	H31	1.089227
C11	H29	1.089810
C14	C18	1.396001
C14	C17	1.385971
C15	H34	1.090320
C15	H32	1.090393
C15	H33	1.087482
C16	H37	1.090597
C16	H36	1.088335
C16	H35	1.090349
C17	H47	1.082664
C17	C19	1.396706
C18	H38	1.083219
C18	C20	1.381614
C19	C23	1.501093
C19	C21	1.383249
C20	C24	1.500817
C20	C21	1.396798
C21	H39	1.084244
C23	H42	1.091169
C23	H40	1.088924
C23	H41	1.091096
C24	H43	1.090919
C24	H44	1.091040
C24	H48	1.088971

Total SCF energy

	Value	Units
Total Energy	-1111.26395328	Eh
Nuclear Repulsion	2021.82929290	Eh
Electronic Energy	-3133.09324618	Eh
One Electron Energy	-5529.66013616	Eh
Two Electron Energy	2396.56688998	Eh
Potential Energy	-2217.77046997	Eh
Kinetic Energy	1106.50651669	Eh
Virial Ratio	2.00429951
Dispersion correction	-0.020031163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.26130	14.58888	-0.67242
y	20.81703	-20.01938	0.79765
z	5.17873	-5.39559	-0.21686
μ [Debye]			2.70844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26395328	Eh
Final Single Point Energy	-1111.28398444
Nuclear Repulsion	2021.8292929	Eh
Dispersion correction	-0.020031163	Eh

Report data

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