triaziflam_CONF70_water

Title:	triaziflam_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371204
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_CONF70_water
F	2.530451	0.083911	-0.188041
O	-2.277220	1.425043	-1.437993
N	-1.700748	-2.091695	-0.436950
N	0.488659	-1.599590	0.053567
N	2.080777	-3.328997	-0.007606
N	-0.189620	-3.795735	-0.516111
N	1.391357	-5.441721	-0.538198
C	-2.162213	-0.728359	-0.258683
C	-1.795011	0.094520	-1.496872
C	2.781828	-1.073772	0.569775
C	-3.660914	-0.740560	-0.012574
C	1.714544	-2.077485	0.167616
C	-0.434365	-2.503143	-0.299077
C	-1.658322	2.347359	-0.658628
C	2.619429	-0.718043	2.035763
C	4.190805	-1.519443	0.248680
C	-0.481165	2.128594	0.044183
C	-2.281532	3.596617	-0.609491
C	0.076029	3.162733	0.802433
C	-1.735336	4.627507	0.137013
C	-0.551719	4.398621	0.842428
C	1.076758	-4.159757	-0.351008
C	1.333190	2.917734	1.584195
C	-2.402700	5.969455	0.197415
H	-1.666561	-0.313135	0.620614
H	-0.715860	0.072389	-1.671676
H	-2.277533	-0.346135	-2.371131
H	-2.372452	-2.782300	-0.735847
H	-3.903928	-1.336382	0.867064
H	-4.199855	-1.156060	-0.866791
H	-4.035860	0.265990	0.163428
H	2.764670	-1.603308	2.655282
H	1.626368	-0.319936	2.243183
H	3.361442	0.023597	2.334088
H	4.307260	-1.776440	-0.803770
H	4.470081	-2.387432	0.841472
H	4.889169	-0.716929	0.488057
H	-3.197311	3.753878	-1.167728
H	-0.116716	5.199877	1.429588
H	2.072720	2.376334	0.995965
H	1.784297	3.851880	1.916166
H	1.130879	2.317475	2.473808
H	-3.268996	6.018899	-0.460828
H	-1.716683	6.766756	-0.091683
H	2.346348	-5.745954	-0.462708
H	0.692535	-6.100281	-0.835697
H	0.022588	1.170206	0.018005
H	-2.742017	6.195067	1.209805

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	1.406309
O2	C14	1.356876
O2	C9	1.416433
N3	C8	1.450315
N3	C13	1.338665
N3	H28	1.008693
N4	C12	1.320676
N4	C13	1.338932
N5	C12	1.315717
N5	C22	1.347643
N6	C13	1.333341
N6	C22	1.327962
N7	H45	1.005119
N7	C22	1.333208
N7	H46	1.005266
C8	H25	1.091442
C8	C11	1.518823
C8	C9	1.531365
C9	H26	1.093441
C9	H27	1.091482
C10	C15	1.517247
C10	C16	1.512263
C10	C12	1.519298
C11	H31	1.088441
C11	H29	1.089873
C11	H30	1.092147
C14	C18	1.396943
C14	C17	1.388344
C15	H34	1.090693
C15	H33	1.089808
C15	H32	1.090226
C16	H36	1.087567
C16	H35	1.089615
C16	H37	1.090432
C17	C19	1.398160
C17	H47	1.083033
C18	H38	1.083979
C18	C20	1.385039
C19	C23	1.500543
C19	C21	1.386754
C20	C21	1.396764
C20	C24	1.499949
C21	H39	1.084433
C23	H41	1.089188
C23	H42	1.092086
C23	H40	1.089051
C24	H44	1.090819
C24	H48	1.091316
C24	H43	1.089127

Solvation input


CPCM Dielectric	-0.03358727Eh
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	-1111.28340501	Eh
Nuclear Repulsion	2142.54917687	Eh
Electronic Energy	-3253.83258189	Eh
One Electron Energy	-5772.82510670	Eh
Two Electron Energy	2518.99252482	Eh
Potential Energy	-2217.72388467	Eh
Kinetic Energy	1106.44047966	Eh
Virial Ratio	2.00437703
Dispersion correction	-0.023855698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.02748	2.92844	-0.09905
y	12.51328	-14.47902	-1.96574
z	8.55990	-7.97485	0.58505
μ [Debye]			5.21919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28340501	Eh
Final Single Point Energy	-1111.30726071
CPCM Dielectric	-0.03358727	Eh
Nuclear Repulsion	2142.54917687	Eh
Dispersion correction	-0.023855698	Eh

Report data

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