Oxazosulfyl_CONF5_water

Title:	Oxazosulfyl_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352074
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11F3N2O5S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Oxazosulfyl_CONF5_water
S	3.748672	-1.442707	-0.378116
S	-4.180787	-0.655103	-0.281483
F	-4.335570	0.640749	1.980344
F	-5.004205	1.768650	0.266786
F	-6.234457	0.179920	1.058455
O	1.091806	1.541562	-1.116170
O	2.669541	-1.378769	-1.363685
O	5.027403	-2.010602	-0.803589
O	-4.960937	-0.638481	-1.506701
O	-4.059729	-1.866062	0.511507
N	0.883453	0.202277	0.654127
N	3.362594	2.481353	0.433214
C	4.074020	0.224279	0.165232
C	3.091300	1.209352	0.182797
C	-0.341426	0.308816	0.022810
C	3.195147	-2.305888	1.085922
C	-2.600308	0.058619	-0.558480
C	-0.199442	1.147551	-1.078385
C	1.666964	0.921775	-0.058826
C	-1.567568	-0.262903	0.313081
C	-2.448726	0.906261	-1.664405
C	-1.220879	1.474454	-1.946229
C	5.379918	0.574775	0.472336
C	2.749746	-3.715842	0.746573
C	-4.993833	0.577119	0.836994
C	5.653059	1.897494	0.765296
C	4.616689	2.814428	0.711057
H	4.035634	-2.294916	1.781428
H	2.383462	-1.718437	1.514077
H	-1.693716	-0.924115	1.159723
H	-3.284227	1.116188	-2.316973
H	-1.079637	2.124746	-2.797414
H	6.172877	-0.160667	0.470460
H	3.549990	-4.305533	0.303068
H	1.892335	-3.718536	0.076260
H	2.449076	-4.208952	1.669711
H	6.655921	2.216809	1.008528
H	4.802267	3.862561	0.906819

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	O8	1.462424
S1	O7	1.462860
S1	C16	1.787422
S1	C13	1.783233
S2	C25	1.852135
S2	C17	1.756144
S2	O9	1.452608
S2	O10	1.452553
F3	C25	1.320836
F4	C25	1.320981
F5	C25	1.321348
O6	C18	1.350553
O6	C19	1.353853
N11	C15	1.382114
N11	C19	1.280574
N12	C27	1.326985
N12	C14	1.324498
C13	C23	1.386553
C13	C14	1.391552
C14	C19	1.473029
C15	C20	1.383671
C15	C18	1.391498
C16	C24	1.517073
C16	H28	1.090994
C16	H29	1.089609
C17	C20	1.389081
C17	C21	1.401622
C18	C22	1.379620
C20	H30	1.081627
C21	C22	1.381983
C21	H31	1.080730
C22	H32	1.080437
C23	H33	1.081509
C23	C26	1.382034
C24	H35	1.088338
C24	H36	1.088919
C24	H34	1.088496
C26	C27	1.384837
C26	H37	1.080211
C27	H38	1.082287

Solvation input


CPCM Dielectric	-0.04617707Eh
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	-2159.91844497	Eh
Nuclear Repulsion	2943.01782662	Eh
Electronic Energy	-5102.93627159	Eh
One Electron Energy	-8823.52868845	Eh
Two Electron Energy	3720.59241687	Eh
Potential Energy	-4312.97355100	Eh
Kinetic Energy	2153.05510603	Eh
Virial Ratio	2.00318772
Dispersion correction	-0.020167610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.16091	-36.02738	3.13353
y	-10.11677	12.30964	2.19287
z	0.58202	1.35521	1.93723
μ [Debye]			10.89733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91844497	Eh
Final Single Point Energy	-2159.93861258
CPCM Dielectric	-0.04617707	Eh
Nuclear Repulsion	2943.01782662	Eh
Dispersion correction	-0.020167610	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License