triaziflam_CONF319_water

Title:	triaziflam_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371214
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_CONF319_water
F	1.257710	-2.277515	3.188143
O	-1.395373	0.739091	0.474842
N	-1.880165	-1.881947	-0.370291
N	0.050442	-1.905385	0.899034
N	2.126911	-1.945279	-0.209470
N	0.117160	-2.001516	-1.464093
N	2.154041	-2.100493	-2.489474
C	-2.709939	-1.235885	0.632451
C	-2.730150	0.271902	0.403608
C	2.085428	-1.738625	2.196423
C	-4.122825	-1.788667	0.580107
C	1.368035	-1.897191	0.868919
C	-0.532841	-1.915136	-0.306648
C	-1.019155	1.837931	-0.217471
C	3.403967	-2.479826	2.258442
C	2.244675	-0.254627	2.483052
C	0.344453	1.939425	-0.499689
C	-1.895816	2.830772	-0.629843
C	0.836623	3.033698	-1.192015
C	-1.410281	3.936555	-1.333365
C	-0.053376	4.026443	-1.609681
C	1.443636	-2.020103	-1.363809
C	2.302133	3.153975	-1.487464
C	-2.359037	5.014733	-1.767540
H	-2.283668	-1.444360	1.612937
H	-3.165013	0.483466	-0.579890
H	-3.352776	0.760760	1.159947
H	-2.239708	-1.813173	-1.313177
H	-4.755583	-1.292166	1.315399
H	-4.131524	-2.855559	0.798702
H	-4.573326	-1.638974	-0.403097
H	3.280855	-3.539387	2.032405
H	3.830811	-2.387712	3.257660
H	4.119080	-2.064874	1.552897
H	1.282100	0.258041	2.465426
H	2.889202	0.210874	1.738344
H	2.701534	-0.102312	3.461933
H	-2.954529	2.767509	-0.408051
H	0.323069	4.880911	-2.161213
H	2.477814	3.448615	-2.522444
H	2.768183	3.913807	-0.857081
H	2.825565	2.215103	-1.310080
H	-3.207260	4.603774	-2.316341
H	-1.867362	5.745328	-2.408348
H	3.157215	-2.151541	-2.453701
H	1.692626	-2.191691	-3.377909
H	1.014311	1.147573	-0.181807
H	-2.766205	5.550438	-0.908074

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	1.399653
O2	C14	1.352141
O2	C9	1.415969
N3	C13	1.349235
N3	H28	1.011452
N3	C8	1.453070
N4	C13	1.339397
N4	C12	1.317963
N5	C12	1.319518
N5	C22	1.343489
N6	C13	1.330279
N6	C22	1.330391
N7	H45	1.005109
N7	C22	1.333514
N7	H46	1.005255
C8	C11	1.518076
C8	H25	1.089276
C8	C9	1.525188
C9	H26	1.095962
C9	H27	1.094849
C10	C16	1.519791
C10	C12	1.517255
C10	C15	1.513859
C11	H29	1.089748
C11	H30	1.089090
C11	H31	1.091810
C14	C18	1.387198
C14	C17	1.396200
C15	H34	1.086906
C15	H33	1.090467
C15	H32	1.090376
C16	H36	1.089356
C16	H37	1.090930
C16	H35	1.090729
C17	H47	1.084799
C17	C19	1.385273
C18	H38	1.083544
C18	C20	1.397656
C19	C23	1.499825
C19	C21	1.397171
C20	C21	1.387668
C20	C24	1.500371
C21	H39	1.084442
C23	H40	1.090349
C23	H41	1.091755
C23	H42	1.089462
C24	H48	1.091534
C24	H44	1.089104
C24	H43	1.090666

Solvation input


CPCM Dielectric	-0.04147878Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.28337728	Eh
Nuclear Repulsion	2176.33878850	Eh
Electronic Energy	-3287.62216577	Eh
One Electron Energy	-5840.75589062	Eh
Two Electron Energy	2553.13372485	Eh
Potential Energy	-2217.73197139	Eh
Kinetic Energy	1106.44859411	Eh
Virial Ratio	2.00436964
Dispersion correction	-0.023776873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.98351	3.50500	-0.47851
y	15.79487	-14.87942	0.91546
z	-4.89537	3.01347	-1.88190
μ [Debye]			5.45664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28337728	Eh
Final Single Point Energy	-1111.30715415
CPCM Dielectric	-0.04147878	Eh
Nuclear Repulsion	2176.3387885	Eh
Dispersion correction	-0.023776873	Eh

Report data

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