triaziflam_CONF20_water

Title:	triaziflam_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371242
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_CONF20_water
F	1.371580	-0.474793	2.967332
O	-2.816942	1.024579	0.505822
N	-1.788902	-1.496963	-0.474420
N	0.134057	-1.459921	0.788715
N	2.183472	-1.059576	-0.294101
N	0.188860	-1.217084	-1.565481
N	2.207150	-0.867491	-2.571980
C	-2.695890	-1.419620	0.656866
C	-2.624348	-0.076018	1.385753
C	2.130778	-1.310263	2.125830
C	-4.099727	-1.723478	0.160523
C	1.441603	-1.267529	0.772253
C	-0.454576	-1.381559	-0.409580
C	-1.723148	1.521482	-0.147438
C	2.069940	-2.717402	2.689633
C	3.544543	-0.773631	2.110093
C	-0.516405	1.769876	0.501284
C	-1.862653	1.816874	-1.496054
C	0.563836	2.282759	-0.206884
C	-0.791593	2.341807	-2.216076
C	0.417926	2.557719	-1.565312
C	1.500414	-1.051523	-1.455845
C	1.860645	2.563746	0.493206
C	-0.937373	2.618808	-3.683010
H	-2.416011	-2.178616	1.391573
H	-3.427871	-0.033814	2.122959
H	-1.683640	0.006455	1.930160
H	-2.187410	-1.303908	-1.381501
H	-4.145758	-2.704216	-0.312642
H	-4.438979	-0.982086	-0.565118
H	-4.801496	-1.722719	0.993480
H	2.596563	-3.409055	2.031720
H	1.041946	-3.063389	2.789676
H	2.548352	-2.758063	3.668783
H	3.949191	-0.781891	3.122594
H	3.591228	0.245844	1.728450
H	4.189108	-1.395044	1.492431
H	-2.806588	1.617788	-1.991183
H	1.260302	2.952654	-2.122587
H	1.930636	2.025788	1.437661
H	2.716490	2.285432	-0.121639
H	1.962227	3.628063	0.715332
H	-0.098153	3.197668	-4.066421
H	-1.853509	3.169623	-3.898021
H	3.194067	-0.684232	-2.521380
H	1.742479	-0.795784	-3.460531
H	-0.400991	1.565374	1.558195
H	-0.982883	1.689365	-4.254087

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	1.408019
O2	C14	1.367496
O2	C9	1.422211
N3	C8	1.452039
N3	H28	1.009393
N3	C13	1.340876
N4	C13	1.337363
N4	C12	1.321727
N5	C22	1.347695
N5	C12	1.315570
N6	C22	1.326501
N6	C13	1.333105
N7	H46	1.005278
N7	C22	1.333829
N7	H45	1.005062
C8	C9	1.530249
C8	H25	1.092795
C8	C11	1.519686
C9	H27	1.090006
C9	H26	1.091285
C10	C15	1.517108
C10	C12	1.519526
C10	C16	1.512268
C11	H30	1.091471
C11	H29	1.089886
C11	H31	1.089173
C14	C17	1.392397
C14	C18	1.387618
C15	H33	1.089260
C15	H34	1.090535
C15	H32	1.090213
C16	H35	1.090397
C16	H36	1.089569
C16	H37	1.087715
C17	H47	1.082683
C17	C19	1.389774
C18	H38	1.084344
C18	C20	1.393254
C19	C23	1.500264
C19	C21	1.393635
C20	C24	1.499959
C20	C21	1.390341
C21	H39	1.084494
C23	H42	1.091984
C23	H40	1.089171
C23	H41	1.089937
C24	H43	1.089208
C24	H44	1.090382
C24	H48	1.091817

Solvation input


CPCM Dielectric	-0.03524702Eh
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	-1111.28017243	Eh
Nuclear Repulsion	2293.96886526	Eh
Electronic Energy	-3405.24903770	Eh
One Electron Energy	-6076.12854485	Eh
Two Electron Energy	2670.87950715	Eh
Potential Energy	-2217.73210714	Eh
Kinetic Energy	1106.45193470	Eh
Virial Ratio	2.00436371
Dispersion correction	-0.029473648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26605	0.34696	0.61301
y	1.50378	-2.25768	-0.75390
z	-2.73224	1.51555	-1.21669
μ [Debye]			3.95777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28017243	Eh
Final Single Point Energy	-1111.30964608
CPCM Dielectric	-0.03524702	Eh
Nuclear Repulsion	2293.96886526	Eh
Dispersion correction	-0.029473648	Eh

Report data

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