triafamone_CONF10_gas

Title:	triafamone_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429119
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_CONF10_gas
S	0.189838	1.609698	0.698814
F	3.344479	1.071796	-1.307476
F	0.881633	3.951214	1.535428
F	2.543299	2.580001	1.179681
O	0.338746	0.928268	1.958596
O	-1.060583	2.162073	0.229037
O	0.063411	-2.506013	2.032835
O	-4.082328	0.004400	0.656472
O	-2.137469	-1.876166	-2.934209
N	0.773759	0.618696	-0.490255
N	-0.983286	-1.791176	-1.029359
N	-2.003066	-0.885360	0.891394
N	-3.173840	-0.924834	-1.149811
C	1.808596	-0.294277	-0.179580
C	1.565505	-1.459768	0.549059
C	3.104997	-0.044279	-0.610553
C	0.432561	0.878549	-1.886753
C	1.369910	3.018524	0.709470
C	2.621489	-2.309510	0.859411
C	0.210669	-1.829925	1.052253
C	4.150485	-0.901643	-0.344759
C	3.899955	-2.040053	0.404427
C	-1.003678	-1.449254	0.240601
C	-3.054646	-0.614326	0.135673
C	-2.121870	-1.519465	-1.668816
C	-3.983114	0.434922	2.011403
C	-3.308657	-1.601470	-3.689908
H	1.035839	1.669708	-2.333251
H	-0.617350	1.145388	-1.968499
H	0.588675	-0.042143	-2.442747
H	1.489137	3.427860	-0.296724
H	2.427624	-3.195699	1.447112
H	5.143156	-0.666769	-0.704212
H	4.710470	-2.717833	0.633681
H	-3.141843	1.112996	2.148616
H	-3.869287	-0.408039	2.692169
H	-4.915128	0.952961	2.218921
H	-4.180320	-2.113960	-3.283383
H	-3.102529	-1.967513	-4.691939
H	-3.523892	-0.533207	-3.725107

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	1.445462
S1	C18	1.837791
S1	O5	1.439990
S1	N10	1.654368
F2	C16	1.337414
F3	C18	1.338108
F4	C18	1.337999
O7	C20	1.200134
O8	C24	1.307740
O8	C26	1.425142
O9	C25	1.314800
O9	C27	1.420641
N10	C17	1.460872
N10	C14	1.414541
N11	C23	1.315342
N11	C25	1.333831
N12	C24	1.323025
N12	C23	1.319198
N13	C24	1.327815
N13	C25	1.315140
C14	C16	1.388846
C14	C15	1.395843
C15	C20	1.491912
C15	C19	1.390497
C16	C21	1.377957
C17	H30	1.086819
C17	H28	1.090522
C17	H29	1.086369
C18	H31	1.092793
C19	C22	1.383507
C19	H32	1.080883
C20	C23	1.509413
C21	C22	1.385649
C21	H33	1.081558
C22	H34	1.081146
C26	H36	1.089487
C26	H37	1.086314
C26	H35	1.089196
C27	H39	1.086528
C27	H38	1.089819
C27	H40	1.090299

Total SCF energy

	Value	Units
Total Energy	-1834.30214048	Eh
Nuclear Repulsion	3060.12486495	Eh
Electronic Energy	-4894.42700543	Eh
One Electron Energy	-8608.74986452	Eh
Two Electron Energy	3714.32285909	Eh
Potential Energy	-3662.42896420	Eh
Kinetic Energy	1828.12682372	Eh
Virial Ratio	2.00337795
Dispersion correction	-0.025974850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.09545	14.78306	0.68761
y	-10.56970	10.81646	0.24676
z	-11.34467	9.61065	-1.73402
μ [Debye]			4.78273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.30214048	Eh
Final Single Point Energy	-1834.32811533
Nuclear Repulsion	3060.12486495	Eh
Dispersion correction	-0.025974850	Eh

Report data

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