triaziflam_CONF49_water

Title:	triaziflam_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371208
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_CONF49_water
F	3.295437	-1.543084	1.447370
O	-2.101317	0.880165	-1.209085
N	-2.040487	-1.908278	-0.410381
N	0.078178	-1.285434	0.259917
N	1.924041	-2.388732	-0.695926
N	-0.273634	-2.953526	-1.383772
N	1.549423	-3.989880	-2.281969
C	-2.750865	-0.901607	0.349944
C	-3.186060	0.248851	-0.554062
C	2.325548	-0.661753	0.938982
C	-3.973205	-1.514911	1.013839
C	1.369253	-1.511525	0.117927
C	-0.713139	-2.040472	-0.518696
C	-1.330209	1.770942	-0.537392
C	3.030751	0.330455	0.032939
C	1.671944	0.023877	2.118057
C	-0.223948	2.252184	-1.240484
C	-1.580282	2.218421	0.752714
C	0.627940	3.180141	-0.664192
C	-0.727918	3.155549	1.342130
C	0.366498	3.627177	0.633193
C	1.047575	-3.091371	-1.432859
C	1.816858	3.698815	-1.416831
C	-0.993250	3.609931	2.746856
H	-2.078530	-0.531982	1.123003
H	-3.818695	-0.143046	-1.353252
H	-3.789552	0.967814	0.007751
H	-2.592240	-2.473122	-1.039859
H	-3.684657	-2.312704	1.696977
H	-4.659986	-1.931264	0.274231
H	-4.515994	-0.763715	1.587042
H	2.302931	0.986067	-0.445203
H	3.594484	-0.174657	-0.750846
H	3.715943	0.955210	0.607687
H	1.169011	-0.684269	2.776168
H	0.938113	0.755869	1.785281
H	2.428761	0.555054	2.696159
H	-2.424761	1.856602	1.325441
H	1.031571	4.349312	1.093571
H	1.662013	4.732630	-1.732308
H	2.714263	3.686319	-0.797245
H	2.016272	3.109495	-2.310899
H	-0.355657	4.448072	3.024719
H	-0.808173	2.803684	3.459552
H	2.540459	-4.151856	-2.321337
H	0.939401	-4.573995	-2.826828
H	-0.034706	1.887702	-2.243814
H	-2.031069	3.918474	2.878418

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	1.405663
O2	C14	1.356194
O2	C9	1.415726
N3	C13	1.338305
N3	H28	1.009813
N3	C8	1.447797
N4	C12	1.318390
N4	C13	1.342573
N5	C12	1.318954
N5	C22	1.343490
N6	C13	1.332362
N6	C22	1.329287
N7	H45	1.004957
N7	C22	1.334225
N7	H46	1.005081
C8	H25	1.089164
C8	C11	1.520202
C8	C9	1.526491
C9	H26	1.092023
C9	H27	1.093958
C10	C15	1.517466
C10	C16	1.512450
C10	C12	1.520113
C11	H30	1.091805
C11	H29	1.089225
C11	H31	1.089714
C14	C17	1.396333
C14	C18	1.388217
C15	H32	1.090032
C15	H34	1.090936
C15	H33	1.089611
C16	H35	1.089735
C16	H37	1.090469
C16	H36	1.088605
C17	H47	1.084127
C17	C19	1.385254
C18	H38	1.082624
C18	C20	1.397192
C19	C23	1.499671
C19	C21	1.396926
C20	C24	1.500040
C20	C21	1.386640
C21	H39	1.084320
C23	H41	1.090586
C23	H42	1.089230
C23	H40	1.091914
C24	H44	1.091890
C24	H48	1.090677
C24	H43	1.089134

Solvation input


CPCM Dielectric	-0.04087314Eh
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	-1111.28453309	Eh
Nuclear Repulsion	2217.91679628	Eh
Electronic Energy	-3329.20132937	Eh
One Electron Energy	-5923.73225226	Eh
Two Electron Energy	2594.53092289	Eh
Potential Energy	-2217.72973440	Eh
Kinetic Energy	1106.44520130	Eh
Virial Ratio	2.00437377
Dispersion correction	-0.026474393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.58217	6.69459	-1.88758
y	17.60223	-17.49589	0.10633
z	6.74963	-6.99700	-0.24737
μ [Debye]			4.84642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28453309	Eh
Final Single Point Energy	-1111.31100749
CPCM Dielectric	-0.04087314	Eh
Nuclear Repulsion	2217.91679628	Eh
Dispersion correction	-0.026474393	Eh

Report data

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