triaziflam_CONF179_water

Title:	triaziflam_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371249
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_CONF179_water
F	2.314505	-1.740250	2.506106
O	-2.068177	1.098237	0.089290
N	-1.620791	-1.728455	-0.066170
N	0.540024	-2.033309	0.661613
N	2.128141	-2.877374	-0.856165
N	-0.107578	-2.535832	-1.563546
N	1.470500	-3.369499	-2.987206
C	-2.049421	-1.041501	1.138176
C	-1.532698	0.387630	1.190779
C	2.832897	-2.392673	1.386741
C	-3.563380	-1.119948	1.243058
C	1.751189	-2.427968	0.325631
C	-0.362014	-2.102628	-0.330038
C	-1.631410	2.356366	-0.147613
C	3.191940	-3.807745	1.804702
C	4.042407	-1.603587	0.920551
C	-2.158174	2.978897	-1.282329
C	-0.717953	3.025760	0.654439
C	-1.768134	4.263074	-1.621716
C	-0.315924	4.321586	0.317515
C	-0.840904	4.927364	-0.813034
C	1.149478	-2.913850	-1.774889
C	-2.321980	4.938408	-2.840863
C	0.669598	5.037893	1.192754
H	-1.617007	-1.548380	2.002153
H	-1.834441	0.848400	2.138001
H	-0.439732	0.386977	1.154019
H	-2.249459	-1.708923	-0.854753
H	-3.892969	-2.155112	1.337078
H	-4.058732	-0.689740	0.370629
H	-3.908053	-0.579020	2.124186
H	2.313753	-4.354861	2.149929
H	3.927056	-3.788973	2.610164
H	3.624577	-4.356111	0.970352
H	4.521693	-2.093199	0.076227
H	4.774186	-1.532851	1.725778
H	3.766493	-0.593845	0.614260
H	-0.302534	2.566352	1.542440
H	-0.527075	5.931530	-1.076364
H	-3.038459	4.305656	-3.362711
H	-2.826354	5.870684	-2.582056
H	-1.528449	5.193578	-3.545149
H	1.000828	5.972351	0.741573
H	1.552284	4.425675	1.382794
H	2.425786	-3.596077	-3.202693
H	0.791402	-3.354140	-3.728132
H	-2.871792	2.442684	-1.897853
H	0.233881	5.276360	2.164871

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	1.395480
O2	C14	1.352693
O2	C9	1.415972
N3	C13	1.339459
N3	C8	1.451234
N3	H28	1.008696
N4	C12	1.317407
N4	C13	1.342330
N5	C12	1.319356
N5	C22	1.342820
N6	C22	1.329569
N6	C13	1.331895
N7	C22	1.334310
N7	H45	1.005158
N7	H46	1.005177
C8	C9	1.520587
C8	C11	1.519614
C8	H25	1.091038
C9	H26	1.095713
C9	H27	1.093584
C10	C16	1.517532
C10	C15	1.518562
C10	C12	1.515682
C11	H31	1.089857
C11	H29	1.090428
C11	H30	1.091597
C14	C17	1.397357
C14	C18	1.387725
C15	H33	1.090650
C15	H34	1.088127
C15	H32	1.090747
C16	H37	1.090652
C16	H35	1.087344
C16	H36	1.090364
C17	C19	1.384350
C17	H47	1.084272
C18	C20	1.397966
C18	H38	1.082670
C19	C21	1.398214
C19	C23	1.499714
C20	C24	1.500131
C20	C21	1.385898
C21	H39	1.084519
C23	H41	1.091106
C23	H42	1.091248
C23	H40	1.089056
C24	H44	1.090899
C24	H48	1.091663
C24	H43	1.089261

Solvation input


CPCM Dielectric	-0.03550787Eh
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	-1111.28594294	Eh
Nuclear Repulsion	2082.69957597	Eh
Electronic Energy	-3193.98551891	Eh
One Electron Energy	-5653.15728812	Eh
Two Electron Energy	2459.17176922	Eh
Potential Energy	-2217.74223394	Eh
Kinetic Energy	1106.45629100	Eh
Virial Ratio	2.00436497
Dispersion correction	-0.020377495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37613	2.52177	0.14564
y	13.64212	-13.90346	-0.26135
z	0.27242	-1.20329	-0.93087
μ [Debye]			2.48529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28594294	Eh
Final Single Point Energy	-1111.30632043
CPCM Dielectric	-0.03550787	Eh
Nuclear Repulsion	2082.69957597	Eh
Dispersion correction	-0.020377495	Eh

Report data

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