Oxazosulfyl_CONF1_water

Title:	Oxazosulfyl_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352083
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_CONF1_water
S	3.596140	-1.499713	-0.526430
S	-4.230581	-0.660732	-0.360331
F	-4.436838	0.583612	1.926960
F	-5.048340	1.754251	0.220508
F	-6.315318	0.163295	0.946471
O	1.060127	1.546385	-1.013381
O	2.438805	-1.354097	-1.408601
O	4.824957	-2.055797	-1.090335
O	-4.979236	-0.615078	-1.604379
O	-4.131447	-1.890151	0.406749
N	0.815898	0.141639	0.701842
N	3.355764	2.353262	0.624502
C	4.004064	0.117705	0.111623
C	3.048079	1.116546	0.264311
C	-0.397755	0.281781	0.055593
C	3.135553	-2.463382	0.904190
C	-2.644134	0.058539	-0.580320
C	-0.233963	1.161992	-1.009534
C	1.614512	0.879024	0.025889
C	-1.629550	-0.299202	0.298143
C	-2.471902	0.952981	-1.645797
C	-1.238613	1.530524	-1.880009
C	5.332670	0.418496	0.376285
C	4.274293	-2.647482	1.885081
C	-5.065251	0.550818	0.765507
C	5.646827	1.702370	0.780909
C	4.627129	2.634475	0.879534
H	2.277882	-1.961739	1.352397
H	2.795804	-3.417208	0.492181
H	-1.772204	-0.996262	1.112735
H	-3.294581	1.192382	-2.304485
H	-1.079778	2.217145	-2.698995
H	6.110259	-0.324096	0.260728
H	3.920487	-3.268530	2.706635
H	4.607639	-1.702159	2.311865
H	5.126246	-3.151197	1.433012
H	6.667144	1.981965	0.999684
H	4.843819	3.654020	1.171084

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	C16	1.785349
S1	O8	1.461920
S1	O7	1.462482
S1	C13	1.785932
S2	C25	1.852576
S2	C17	1.755722
S2	O9	1.452661
S2	O10	1.452484
F3	C25	1.320966
F4	C25	1.321197
F5	C25	1.321208
O6	C18	1.349978
O6	C19	1.353808
N11	C15	1.382111
N11	C19	1.280013
N12	C14	1.324339
N12	C27	1.326835
C13	C23	1.387701
C13	C14	1.391008
C14	C19	1.472541
C15	C20	1.383362
C15	C18	1.391436
C16	H28	1.090016
C16	C24	1.514189
C16	H29	1.093144
C17	C20	1.388905
C17	C21	1.401760
C18	C22	1.379443
C20	H30	1.081574
C21	C22	1.381815
C21	H31	1.080733
C22	H32	1.080470
C23	H33	1.081407
C23	C26	1.382298
C24	H35	1.089449
C24	H34	1.088958
C24	H36	1.088080
C26	H37	1.080316
C26	C27	1.385038
C27	H38	1.082325

Solvation input


CPCM Dielectric	-0.04657356Eh
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	-2159.91889660	Eh
Nuclear Repulsion	2946.27022165	Eh
Electronic Energy	-5106.18911825	Eh
One Electron Energy	-8830.03069025	Eh
Two Electron Energy	3723.84157201	Eh
Potential Energy	-4312.98318071	Eh
Kinetic Energy	2153.06428411	Eh
Virial Ratio	2.00318365
Dispersion correction	-0.020650511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.50905	-40.02102	3.48803
y	-7.89518	9.94777	2.05260
z	3.59627	-1.51971	2.07656
μ [Debye]			11.56214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.9188966	Eh
Final Single Point Energy	-2159.93954711
CPCM Dielectric	-0.04657356	Eh
Nuclear Repulsion	2946.27022165	Eh
Dispersion correction	-0.020650511	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License