triafamone_CONF3_gas

Title:	triafamone_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429116
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
triafamone_CONF3_gas
S	0.488249	1.250650	-1.081575
F	2.813033	1.623187	1.871459
F	1.137488	3.646294	-0.334363
F	2.814132	2.397768	-0.973080
O	-0.856576	1.736412	-1.301033
O	1.110085	0.247330	-1.910412
O	0.638298	-3.116012	-0.882005
O	-3.482976	-0.551273	-2.198821
O	-3.192819	-0.816834	2.278823
N	0.616554	0.763634	0.486675
N	-1.411518	-1.390492	1.068361
N	-1.553997	-1.334265	-1.282212
N	-3.402234	-0.681921	0.020096
C	1.645128	-0.137707	0.853181
C	1.584668	-1.498079	0.539938
C	2.742293	0.325392	1.569727
C	-0.164220	1.418456	1.536320
C	1.547035	2.738392	-1.232547
C	2.628131	-2.336979	0.918082
C	0.470673	-2.115695	-0.239246
C	3.761311	-0.507467	1.980340
C	3.699766	-1.849458	1.643772
C	-0.923750	-1.546967	-0.143106
C	-2.783686	-0.866946	-1.138908
C	-2.676428	-0.968107	1.078939
C	-2.843241	-0.637392	-3.468004
C	-4.526072	-0.336413	2.375048
H	-1.114327	1.752988	1.129539
H	0.354870	2.269035	1.972952
H	-0.369953	0.680038	2.306563
H	1.459562	3.139111	-2.246317
H	2.584854	-3.382582	0.648164
H	4.593402	-0.100670	2.538900
H	4.495890	-2.514817	1.947847
H	-1.957352	-0.004808	-3.506958
H	-3.579071	-0.289394	-4.187579
H	-2.552943	-1.660978	-3.702502
H	-4.629758	0.653224	1.929574
H	-4.741731	-0.284976	3.438710
H	-5.233184	-1.008085	1.888805

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O6	1.442325
S1	C18	1.832265
S1	N10	1.647135
S1	O5	1.446610
F2	C16	1.334286
F3	C18	1.341175
F4	C18	1.337491
O7	C20	1.200779
O8	C26	1.423904
O8	C24	1.308462
O9	C25	1.315015
O9	C27	1.420432
N10	C14	1.415877
N10	C17	1.462927
N11	C25	1.333611
N11	C23	1.315315
N12	C23	1.319097
N12	C24	1.323276
N13	C25	1.315236
N13	C24	1.326697
C14	C15	1.397279
C14	C16	1.389845
C15	C20	1.493172
C15	C19	1.391244
C16	C21	1.378642
C17	H29	1.087928
C17	H30	1.086675
C17	H28	1.086318
C18	H31	1.093598
C19	C22	1.383006
C19	H32	1.080747
C20	C23	1.509010
C21	H33	1.081595
C21	C22	1.384921
C22	H34	1.081193
C26	H37	1.089491
C26	H35	1.089256
C26	H36	1.086433
C27	H38	1.090220
C27	H39	1.086523
C27	H40	1.089763

Total SCF energy

	Value	Units
Total Energy	-1834.30399305	Eh
Nuclear Repulsion	3074.67243977	Eh
Electronic Energy	-4908.97643282	Eh
One Electron Energy	-8638.14767294	Eh
Two Electron Energy	3729.17124012	Eh
Potential Energy	-3662.42969842	Eh
Kinetic Energy	1828.12570537	Eh
Virial Ratio	2.00337957
Dispersion correction	-0.026220276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.66789	16.83068	0.16279
y	-8.08517	8.90842	0.82325
z	3.45728	-2.64919	0.80809
μ [Debye]			2.96123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.30399305	Eh
Final Single Point Energy	-1834.33021333
Nuclear Repulsion	3074.67243977	Eh
Dispersion correction	-0.026220276	Eh

Report data

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