triaziflam_CONF122_gas

Title:	triaziflam_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371426
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_CONF122_gas
F	4.005908	-2.112354	1.067125
O	-2.771771	1.501664	-1.015105
N	-1.566330	-1.944972	-0.579109
N	0.576152	-1.695712	0.235430
N	2.117083	-3.444110	-0.098862
N	-0.092093	-3.634979	-0.944434
N	1.452236	-5.286163	-1.266218
C	-2.047920	-0.663418	-0.116792
C	-2.253667	0.236817	-1.339783
C	2.777787	-1.486318	1.181356
C	-3.325156	-0.828270	0.694226
C	1.764258	-2.269270	0.367656
C	-0.322117	-2.431660	-0.422194
C	-1.950366	2.493292	-0.600044
C	2.919619	-0.067631	0.659179
C	2.367769	-1.516010	2.646528
C	-0.571471	2.387495	-0.478986
C	-2.584760	3.700399	-0.305022
C	0.177776	3.498636	-0.086444
C	-1.852327	4.802806	0.094893
C	-0.465504	4.691872	0.195186
C	1.140909	-4.085233	-0.760364
C	1.668987	3.386225	0.047343
C	-2.530274	6.105203	0.406988
H	-1.269764	-0.243045	0.520670
H	-1.321978	0.309104	-1.911557
H	-2.996553	-0.221214	-1.999262
H	-2.204803	-2.555307	-1.063383
H	-3.688719	0.132547	1.053581
H	-3.148151	-1.467851	1.558138
H	-4.121755	-1.279586	0.097274
H	3.661494	0.476340	1.244716
H	1.970582	0.458242	0.729588
H	3.237702	-0.061701	-0.383928
H	3.095157	-0.976134	3.253660
H	2.311756	-2.541585	3.012273
H	1.392874	-1.050559	2.779650
H	-3.661565	3.761949	-0.405440
H	0.118441	5.553839	0.498305
H	1.947275	2.961809	1.014050
H	2.096092	2.742477	-0.721545
H	2.150611	4.360238	-0.029877
H	-2.182069	6.900336	-0.253830
H	-2.322706	6.423304	1.429792
H	2.383341	-5.640353	-1.154011
H	0.772480	-5.806971	-1.786600
H	-0.053422	1.458324	-0.684088
H	-3.611327	6.034118	0.296523

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	1.383203
O2	C14	1.352889
O2	C9	1.404879
N3	C8	1.445007
N3	C13	1.345196
N3	H28	1.007312
N4	C12	1.325914
N4	C13	1.334532
N5	C22	1.342214
N5	C12	1.312392
N6	C13	1.331774
N6	C22	1.325483
N7	H45	1.002496
N7	C22	1.339793
N7	H46	1.002051
C8	C11	1.521926
C8	H25	1.090228
C8	C9	1.532469
C9	H26	1.095534
C9	H27	1.093885
C10	C16	1.521751
C10	C12	1.517354
C10	C15	1.518373
C11	H30	1.089375
C11	H29	1.088340
C11	H31	1.092981
C14	C18	1.395206
C14	C17	1.388236
C15	H32	1.090475
C15	H33	1.087277
C15	H34	1.090543
C16	H37	1.088479
C16	H36	1.090280
C16	H35	1.090490
C17	H47	1.083421
C17	C19	1.396458
C18	H38	1.083227
C18	C20	1.382639
C19	C23	1.501414
C19	C21	1.384535
C20	C21	1.394863
C20	C24	1.501084
C21	H39	1.084371
C23	H41	1.089963
C23	H42	1.089324
C23	H40	1.091831
C24	H43	1.090946
C24	H44	1.091055
C24	H48	1.089005

Total SCF energy

	Value	Units
Total Energy	-1111.26063475	Eh
Nuclear Repulsion	2104.62279387	Eh
Electronic Energy	-3215.88342862	Eh
One Electron Energy	-5695.12960150	Eh
Two Electron Energy	2479.24617288	Eh
Potential Energy	-2217.75998944	Eh
Kinetic Energy	1106.49935469	Eh
Virial Ratio	2.00430301
Dispersion correction	-0.022883566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84811	8.09175	-0.75636
y	20.70856	-21.04898	-0.34041
z	5.62154	-5.84968	-0.22814
μ [Debye]			2.18655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26063475	Eh
Final Single Point Energy	-1111.28351831
Nuclear Repulsion	2104.62279387	Eh
Dispersion correction	-0.022883566	Eh

Report data

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