Oxazosulfyl_CONF4_gas

Title:	Oxazosulfyl_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352097
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_gas
S	3.227157	-0.624312	1.629668
S	-4.176193	-0.251682	-1.146980
F	-3.661638	-1.622513	1.033862
F	-4.544201	0.314708	1.381102
F	-5.758298	-1.302347	0.624131
O	1.122087	2.024069	-0.652604
O	4.289492	-0.826845	2.603047
O	2.040835	0.141953	1.976670
O	-5.151635	0.765194	-1.474391
O	-4.051077	-1.487639	-1.887893
N	1.045101	-0.183387	-0.932320
N	3.819451	1.621040	-1.674085
C	3.987050	0.187917	0.223495
C	3.251617	0.890270	-0.728440
C	-0.242477	0.309742	-0.912820
C	2.732759	-2.234322	1.008156
C	-2.584424	0.491780	-0.965151
C	-0.179717	1.689403	-0.732924
C	1.778853	0.851927	-0.764606
C	-1.465532	-0.324176	-1.044492
C	-2.512752	1.877949	-0.779646
C	-1.287921	2.509899	-0.663255
C	5.370653	0.234077	0.160685
C	1.994234	-2.999140	2.094578
C	-4.558709	-0.751177	0.596438
C	5.961615	0.973402	-0.848183
C	5.141116	1.659521	-1.730742
H	2.106508	-2.063394	0.132734
H	3.647115	-2.743977	0.700973
H	-1.537582	-1.389291	-1.214751
H	-3.421233	2.462583	-0.746177
H	-1.210241	3.579058	-0.527824
H	5.967217	-0.279731	0.902359
H	2.615770	-3.152310	2.974811
H	1.708816	-3.977124	1.710004
H	1.086003	-2.479889	2.394274
H	7.036947	1.036572	-0.935841
H	5.566158	2.269762	-2.518729

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	C13	1.792896
S1	O7	1.455006
S1	O8	1.454281
S1	C16	1.795227
S2	O10	1.446442
S2	C25	1.853462
S2	C17	1.766218
S2	O9	1.446624
F3	C25	1.324878
F4	C25	1.323639
F5	C25	1.320443
O6	C18	1.346531
O6	C19	1.348259
N11	C15	1.378918
N11	C19	1.279998
N12	C27	1.323438
N12	C14	1.323142
C13	C14	1.392961
C13	C23	1.385797
C14	C19	1.473707
C15	C18	1.392755
C15	C20	1.383854
C16	H29	1.090943
C16	H28	1.089849
C16	C24	1.520092
C17	C21	1.400362
C17	C20	1.387083
C18	C22	1.380646
C20	H30	1.081041
C21	H31	1.080858
C21	C22	1.383155
C22	H32	1.080498
C23	C26	1.383348
C23	H33	1.081650
C24	H35	1.088951
C24	H34	1.088383
C24	H36	1.088266
C26	H37	1.080747
C26	C27	1.386682
C27	H38	1.083503

Total SCF energy

	Value	Units
Total Energy	-2159.89175036	Eh
Nuclear Repulsion	2967.02767731	Eh
Electronic Energy	-5126.91942766	Eh
One Electron Energy	-8870.98482011	Eh
Two Electron Energy	3744.06539245	Eh
Potential Energy	-4313.01601649	Eh
Kinetic Energy	2153.12426613	Eh
Virial Ratio	2.00314310
Dispersion correction	-0.020306886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.48924	-32.87458	2.61466
y	-4.04050	4.19028	0.14979
z	0.08285	-0.48361	-0.40075
μ [Debye]			6.73432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.89175036	Eh
Final Single Point Energy	-2159.91205724
Nuclear Repulsion	2967.02767731	Eh
Dispersion correction	-0.020306886	Eh

Report data

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