triaziflam_CONF186_water

Title:	triaziflam_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371246
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_CONF186_water
F	1.736415	-1.469771	2.874295
O	-2.183458	0.965777	-0.260888
N	-1.660192	-1.838745	-0.380656
N	0.347735	-1.949917	0.743374
N	2.265708	-2.600442	-0.456380
N	0.171549	-2.493575	-1.558342
N	2.054257	-3.161895	-2.661524
C	-2.383032	-1.204707	0.707316
C	-1.940367	0.234059	0.926929
C	2.506540	-2.053990	1.866945
C	-3.873754	-1.321018	0.434571
C	1.636411	-2.204727	0.633822
C	-0.345300	-2.094200	-0.397456
C	-1.610963	2.182208	-0.407519
C	2.946709	-3.421052	2.359574
C	3.681116	-1.129752	1.604201
C	-0.899443	2.830790	0.591958
C	-1.767981	2.782693	-1.659594
C	-0.321506	4.077799	0.337648
C	-1.205368	4.021335	-1.918305
C	-0.476383	4.660159	-0.910735
C	1.477174	-2.740805	-1.534256
C	0.445031	4.770089	1.425886
C	-1.364124	4.673476	-3.259951
H	-2.159968	-1.732346	1.636867
H	-2.495523	0.660580	1.769839
H	-0.878430	0.254259	1.182673
H	-2.121356	-1.873414	-1.277311
H	-4.154274	-0.846186	-0.507436
H	-4.441109	-0.843269	1.232591
H	-4.181291	-2.366016	0.386759
H	2.089872	-4.066131	2.558425
H	3.526733	-3.322815	3.277917
H	3.574077	-3.911562	1.618024
H	3.349660	-0.158739	1.234354
H	4.355276	-1.559743	0.867613
H	4.245064	-0.974588	2.524365
H	-2.327673	2.264090	-2.429854
H	-0.025077	5.625961	-1.110100
H	0.998705	5.626495	1.043201
H	-0.223574	5.133673	2.208687
H	1.156453	4.095536	1.903832
H	-0.395313	4.859483	-3.726314
H	-1.863152	5.639855	-3.172219
H	3.051427	-3.282229	-2.701910
H	1.523165	-3.206209	-3.513939
H	-0.777503	2.391160	1.573747
H	-1.948947	4.057706	-3.941897

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	1.396123
O2	C14	1.352389
O2	C9	1.416126
N3	C8	1.451959
N3	H28	1.008893
N3	C13	1.339582
N4	C12	1.318186
N4	C13	1.342612
N5	C12	1.319525
N5	C22	1.342872
N6	C22	1.329045
N6	C13	1.332025
N7	H46	1.005303
N7	H45	1.005216
N7	C22	1.334569
C8	H25	1.091891
C8	C9	1.521259
C8	C11	1.519924
C9	H27	1.092485
C9	H26	1.095726
C10	C16	1.517524
C10	C15	1.518318
C10	C12	1.516720
C11	H29	1.091574
C11	H31	1.090360
C11	H30	1.089482
C14	C17	1.387758
C14	C18	1.397472
C15	H33	1.090611
C15	H34	1.088158
C15	H32	1.090797
C16	H37	1.090328
C16	H35	1.090649
C16	H36	1.087173
C17	C19	1.397754
C17	H47	1.082614
C18	C20	1.384810
C18	H38	1.084207
C19	C23	1.500369
C19	C21	1.386214
C20	C21	1.398110
C20	C24	1.500168
C21	H39	1.084526
C23	H41	1.091789
C23	H42	1.090677
C23	H40	1.089235
C24	H44	1.091153
C24	H43	1.091186
C24	H48	1.089147

Solvation input


CPCM Dielectric	-0.03559321Eh
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	-1111.28520906	Eh
Nuclear Repulsion	2103.51311887	Eh
Electronic Energy	-3214.79832793	Eh
One Electron Energy	-5694.88635422	Eh
Two Electron Energy	2480.08802629	Eh
Potential Energy	-2217.73185275	Eh
Kinetic Energy	1106.44664368	Eh
Virial Ratio	2.00437307
Dispersion correction	-0.020692032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76990	2.10113	0.33123
y	12.98591	-13.26745	-0.28154
z	-0.36466	-0.54037	-0.90502
μ [Debye]			2.55201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28520906	Eh
Final Single Point Energy	-1111.30590109
CPCM Dielectric	-0.03559321	Eh
Nuclear Repulsion	2103.51311887	Eh
Dispersion correction	-0.020692032	Eh

Report data

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