Oxazosulfyl_CONF4_water

Title:	Oxazosulfyl_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352075
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_CONF4_water
S	3.196775	-0.560210	1.634389
S	-4.181097	-0.199501	-1.152466
F	-3.556484	-1.798351	0.814477
F	-4.316673	0.123160	1.433343
F	-5.664493	-1.365803	0.636335
O	1.129990	1.983135	-0.571753
O	4.210169	-0.697909	2.679220
O	1.992906	0.213846	1.941236
O	-5.194463	0.823300	-1.337842
O	-4.127807	-1.367570	-2.014231
N	1.030932	-0.186195	-1.076506
N	3.820107	1.519384	-1.754474
C	3.982506	0.211854	0.230916
C	3.250109	0.850043	-0.764891
C	-0.253237	0.318406	-1.002330
C	2.741060	-2.194735	1.070787
C	-2.588651	0.525617	-1.003974
C	-0.179337	1.671427	-0.686630
C	1.777089	0.817170	-0.802276
C	-1.480523	-0.293442	-1.178171
C	-2.506822	1.886929	-0.682041
C	-1.275113	2.494087	-0.523823
C	5.367260	0.250274	0.174244
C	1.912192	-2.907158	2.123450
C	-4.448024	-0.858146	0.558202
C	5.959990	0.932039	-0.872582
C	5.146165	1.557551	-1.802400
H	2.192720	-2.074906	0.137235
H	3.677114	-2.713979	0.860744
H	-1.556426	-1.341224	-1.435471
H	-3.402554	2.479959	-0.562694
H	-1.186743	3.543627	-0.282953
H	5.972610	-0.229290	0.931024
H	2.448768	-3.017997	3.064291
H	1.679042	-3.905261	1.756186
H	0.969968	-2.395633	2.310882
H	7.035217	0.989989	-0.959160
H	5.579554	2.112884	-2.623994

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	1.463769
S1	C16	1.788014
S1	O7	1.462053
S1	C13	1.784150
S2	O10	1.452537
S2	C25	1.852417
S2	O9	1.451688
S2	C17	1.756055
F3	C25	1.320797
F4	C25	1.321396
F5	C25	1.320461
O6	C18	1.350813
O6	C19	1.353275
N11	C15	1.381743
N11	C19	1.280115
N12	C27	1.327473
N12	C14	1.323703
C13	C14	1.391159
C13	C23	1.386446
C14	C19	1.473861
C15	C18	1.391328
C15	C20	1.382573
C16	C24	1.517454
C16	H28	1.089291
C16	H29	1.090839
C17	C21	1.401252
C17	C20	1.388938
C18	C22	1.379855
C20	H30	1.081578
C21	C22	1.382310
C21	H31	1.080863
C22	H32	1.080445
C23	C26	1.382743
C23	H33	1.081271
C24	H35	1.088784
C24	H34	1.088752
C24	H36	1.088382
C26	H37	1.080262
C26	C27	1.384969
C27	H38	1.082237

Solvation input


CPCM Dielectric	-0.04509231Eh
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	-2159.91797654	Eh
Nuclear Repulsion	2974.06483650	Eh
Electronic Energy	-5133.98281305	Eh
One Electron Energy	-8885.52301559	Eh
Two Electron Energy	3751.54020254	Eh
Potential Energy	-4312.98462083	Eh
Kinetic Energy	2153.06664429	Eh
Virial Ratio	2.00318213
Dispersion correction	-0.020494328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.89055	-31.10821	3.78234
y	-3.43726	3.40523	-0.03203
z	0.61370	-1.17580	-0.56210
μ [Debye]			9.71987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91797654	Eh
Final Single Point Energy	-2159.93847087
CPCM Dielectric	-0.04509231	Eh
Nuclear Repulsion	2974.0648365	Eh
Dispersion correction	-0.020494328	Eh

Report data

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