triafamone_CONF13_water

Title:	triafamone_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429102
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_CONF13_water
S	0.203862	1.520838	0.965251
F	3.255174	1.270659	-1.176411
F	0.864841	3.755580	2.039543
F	2.541884	2.518351	1.396803
O	0.452388	0.729775	2.154559
O	-1.108275	2.057420	0.665083
O	0.125421	-2.625654	1.882192
O	-4.077109	-0.189251	0.603209
O	-2.001883	-1.646467	-3.108737
N	0.717624	0.659720	-0.337974
N	-0.908780	-1.758322	-1.177327
N	-1.978683	-1.061973	0.805041
N	-3.099453	-0.890681	-1.259903
C	1.789559	-0.251912	-0.175783
C	1.595529	-1.502750	0.416416
C	3.064625	0.075925	-0.612644
C	0.353468	1.143912	-1.676920
C	1.327891	2.973002	1.053197
C	2.672942	-2.364932	0.592710
C	0.263259	-1.924244	0.909419
C	4.134152	-0.784722	-0.479696
C	3.930720	-2.011373	0.133377
C	-0.955891	-1.533254	0.114838
C	-3.017461	-0.728332	0.054420
C	-2.031460	-1.419771	-1.818550
C	-4.083608	0.050994	2.013130
C	-3.132812	-1.284663	-3.904475
H	-0.727250	1.189791	-1.779514
H	0.730748	0.430521	-2.403377
H	0.774440	2.123798	-1.900363
H	1.362570	3.517908	0.107649
H	2.521702	-3.326863	1.063735
H	5.112256	-0.489397	-0.836119
H	4.761371	-2.692876	0.253308
H	-3.990958	-0.877418	2.575129
H	-5.046925	0.505782	2.225977
H	-3.287512	0.736242	2.301712
H	-2.867175	-1.548724	-4.923819
H	-3.330668	-0.214913	-3.848679
H	-4.022704	-1.837852	-3.607351

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	1.449043
S1	C18	1.838466
S1	O5	1.449827
S1	N10	1.644345
F2	C16	1.334740
F3	C18	1.341537
F4	C18	1.341101
O7	C20	1.207171
O8	C24	1.309439
O8	C26	1.430258
O9	C25	1.310286
O9	C27	1.429371
N10	C17	1.469635
N10	C14	1.416483
N11	C23	1.312465
N11	C25	1.336486
N12	C23	1.320829
N12	C24	1.324314
N13	C25	1.316295
N13	C24	1.326848
C14	C16	1.387126
C14	C15	1.397477
C15	C20	1.481773
C15	C19	1.391135
C16	C21	1.379230
C17	H29	1.085821
C17	H30	1.089642
C17	H28	1.086546
C18	H31	1.091873
C19	C22	1.384917
C19	H32	1.081688
C20	C23	1.506837
C21	C22	1.386332
C21	H33	1.082101
C22	H34	1.081116
C26	H35	1.089209
C26	H37	1.089318
C26	H36	1.086331
C27	H38	1.085980
C27	H40	1.089132
C27	H39	1.089323

Solvation input


CPCM Dielectric	-0.05231968Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1834.32850342	Eh
Nuclear Repulsion	3057.50208122	Eh
Electronic Energy	-4891.83058464	Eh
One Electron Energy	-8604.65076383	Eh
Two Electron Energy	3712.82017919	Eh
Potential Energy	-3662.36128907	Eh
Kinetic Energy	1828.03278565	Eh
Virial Ratio	2.00344399
Dispersion correction	-0.025974518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.20440	15.36547	1.16107
y	-9.52798	10.39426	0.86628
z	-12.90526	9.76297	-3.14230
μ [Debye]			8.79497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32850342	Eh
Final Single Point Energy	-1834.35447794
CPCM Dielectric	-0.05231968	Eh
Nuclear Repulsion	3057.50208122	Eh
Dispersion correction	-0.025974518	Eh

Report data

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