triaziflam_CONF6_water

Title:	triaziflam_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371206
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_CONF6_water
F	3.169328	0.298258	0.553199
O	-2.807919	0.752461	-0.665620
N	-2.015288	-1.867844	-0.139819
N	0.131929	-1.306178	0.492648
N	1.832142	-1.325028	-1.131504
N	-0.369985	-1.981606	-1.717878
N	1.315536	-1.986517	-3.256598
C	-2.669991	-1.130250	0.925677
C	-3.491624	0.022558	0.340417
C	2.401892	-0.725913	1.135590
C	-3.574016	-2.026447	1.755183
C	1.374303	-1.132582	0.091320
C	-0.719267	-1.700395	-0.467186
C	-1.664258	1.422240	-0.351933
C	1.801646	-0.173745	2.409056
C	3.324684	-1.896656	1.420182
C	-1.435679	2.019129	0.879766
C	-0.703736	1.498774	-1.358448
C	-0.236455	2.693826	1.112192
C	0.498025	2.153286	-1.134034
C	0.722956	2.744624	0.109246
C	0.911189	-1.759676	-2.005927
C	0.008527	3.351670	2.438042
C	1.559745	2.186743	-2.192295
H	-1.888795	-0.732686	1.570963
H	-4.375923	-0.375888	-0.161045
H	-3.845718	0.668850	1.149245
H	-2.609110	-2.115758	-0.919825
H	-2.997382	-2.811993	2.241835
H	-4.341303	-2.497050	1.137920
H	-4.076730	-1.451101	2.533267
H	1.127091	0.659229	2.217677
H	2.601061	0.172917	3.065074
H	1.247184	-0.941549	2.943865
H	2.754867	-2.733037	1.825473
H	4.077885	-1.617651	2.158032
H	3.830391	-2.238534	0.517932
H	-0.890801	1.020118	-2.312452
H	1.664621	3.248324	0.297970
H	1.073703	3.436542	2.650973
H	-0.406228	4.361884	2.457068
H	-0.457158	2.798287	3.253275
H	1.791285	3.209479	-2.493978
H	1.257175	1.635029	-3.081793
H	2.271250	-1.821440	-3.520069
H	0.665230	-2.298189	-3.956758
H	-2.172067	1.964495	1.672514
H	2.487962	1.746483	-1.826468

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	1.406081
O2	C9	1.418563
O2	C14	1.361971
N3	C8	1.451882
N3	C13	1.347174
N3	H28	1.011185
N4	C13	1.342096
N4	C12	1.317077
N5	C12	1.319830
N5	C22	1.342270
N6	C13	1.328649
N6	C22	1.331778
N7	H45	1.005016
N7	C22	1.333841
N7	H46	1.005118
C8	C9	1.531854
C8	C11	1.519378
C8	H25	1.088448
C9	H27	1.094202
C9	H26	1.091883
C10	C15	1.512250
C10	C12	1.520467
C10	C16	1.517622
C11	H29	1.089229
C11	H31	1.090486
C11	H30	1.091426
C14	C17	1.387663
C14	C18	1.393389
C15	H33	1.090687
C15	H32	1.088805
C15	H34	1.087645
C16	H36	1.090678
C16	H37	1.089346
C16	H35	1.090177
C17	C19	1.395484
C17	H47	1.083375
C18	C20	1.386714
C18	H38	1.083618
C19	C23	1.500218
C19	C21	1.388867
C20	C24	1.499428
C20	C21	1.394998
C21	H39	1.084465
C23	H42	1.089817
C23	H41	1.092207
C23	H40	1.089561
C24	H43	1.091152
C24	H48	1.090525
C24	H44	1.089561

Solvation input


CPCM Dielectric	-0.03908975Eh
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	-1111.28090937	Eh
Nuclear Repulsion	2302.10519470	Eh
Electronic Energy	-3413.38610408	Eh
One Electron Energy	-6092.69745274	Eh
Two Electron Energy	2679.31134866	Eh
Potential Energy	-2217.73100842	Eh
Kinetic Energy	1106.45009904	Eh
Virial Ratio	2.00436604
Dispersion correction	-0.029869271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.36061	3.20893	-1.15168
y	3.22150	-4.09052	-0.86902
z	12.41694	-12.01111	0.40583
μ [Debye]			3.80953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28090937	Eh
Final Single Point Energy	-1111.31077865
CPCM Dielectric	-0.03908975	Eh
Nuclear Repulsion	2302.1051947	Eh
Dispersion correction	-0.029869271	Eh

Report data

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