triaziflam_CONF177_water

Title:	triaziflam_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371251
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_CONF177_water
F	2.361835	-1.811891	2.523036
O	-2.044504	1.129511	0.079103
N	-1.573623	-1.696673	-0.055696
N	0.577789	-2.058729	0.675747
N	2.146618	-2.939625	-0.841361
N	-0.076163	-2.531607	-1.554141
N	1.482651	-3.402970	-2.977236
C	-1.984048	-0.998355	1.148363
C	-1.475104	0.434338	1.173659
C	2.855615	-2.493349	1.408981
C	-3.495002	-1.083952	1.287619
C	1.778616	-2.485916	0.341588
C	-0.322993	-2.099599	-0.318824
C	-1.645725	2.397910	-0.167920
C	3.144332	-3.920950	1.838308
C	4.102965	-1.763105	0.947883
C	-2.227701	3.011882	-1.280132
C	-0.720453	3.086984	0.603498
C	-1.883176	4.307089	-1.626759
C	-0.364884	4.394493	0.259668
C	-0.945403	4.991700	-0.848128
C	1.170625	-2.943272	-1.763793
C	-2.499992	4.972874	-2.820596
C	0.627480	5.135777	1.105797
H	-1.530836	-1.494084	2.007462
H	-1.755778	0.903812	2.123128
H	-0.383079	0.440718	1.108455
H	-2.197573	-1.651493	-0.846922
H	-3.819268	-0.556561	2.182848
H	-3.818023	-2.120086	1.376971
H	-4.012956	-0.645585	0.434927
H	2.239616	-4.419153	2.188817
H	3.879715	-3.931513	2.643689
H	3.548338	-4.498268	1.009156
H	4.560902	-2.272228	0.103610
H	4.834606	-1.729599	1.755475
H	3.876463	-0.740558	0.643962
H	-0.260544	2.634097	1.472711
H	-0.667687	6.005115	-1.116395
H	-3.210099	4.319088	-3.324890
H	-3.028799	5.883787	-2.535909
H	-1.739675	5.262890	-3.547578
H	1.515558	4.533431	1.300407
H	0.201004	5.395159	2.076603
H	2.434159	-3.643829	-3.193747
H	0.811254	-3.353693	-3.723668
H	-2.949385	2.460736	-1.872398
H	0.947158	6.061411	0.629153

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	1.396181
O2	C14	1.352361
O2	C9	1.416169
N3	C13	1.340023
N3	C8	1.451156
N3	H28	1.008659
N4	C13	1.342479
N4	C12	1.317625
N5	C12	1.319335
N5	C22	1.342928
N6	C13	1.331752
N6	C22	1.329625
N7	C22	1.334588
N7	H45	1.005116
N7	H46	1.005168
C8	C9	1.520616
C8	C11	1.519770
C8	H25	1.090504
C9	H26	1.095753
C9	H27	1.093989
C10	C12	1.516348
C10	C15	1.518461
C10	C16	1.517152
C11	H29	1.088451
C11	H30	1.088990
C11	H31	1.089736
C14	C18	1.387817
C14	C17	1.397381
C15	H33	1.090660
C15	H34	1.088122
C15	H32	1.090676
C16	H37	1.090538
C16	H35	1.087065
C16	H36	1.090241
C17	C19	1.384344
C17	H47	1.084144
C18	C20	1.397937
C18	H38	1.082661
C19	C21	1.397990
C19	C23	1.499659
C20	C21	1.385955
C20	C24	1.500074
C21	H39	1.084483
C23	H42	1.091189
C23	H41	1.091076
C23	H40	1.089037
C24	H43	1.090585
C24	H44	1.091616
C24	H48	1.089120

Solvation input


CPCM Dielectric	-0.03544735Eh
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	-1111.28617154	Eh
Nuclear Repulsion	2076.02929656	Eh
Electronic Energy	-3187.31546810	Eh
One Electron Energy	-5639.76566187	Eh
Two Electron Energy	2452.45019376	Eh
Potential Energy	-2217.74597491	Eh
Kinetic Energy	1106.45980337	Eh
Virial Ratio	2.00436199
Dispersion correction	-0.020301272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.74819	2.89215	0.14395
y	13.72797	-13.95521	-0.22725
z	0.28726	-1.22298	-0.93572
μ [Debye]			2.47475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28617154	Eh
Final Single Point Energy	-1111.30647281
CPCM Dielectric	-0.03544735	Eh
Nuclear Repulsion	2076.02929656	Eh
Dispersion correction	-0.020301272	Eh

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