Oxazosulfyl_CONF2_gas

Title:	Oxazosulfyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352099
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_CONF2_gas
S	3.056595	-1.566071	-0.251346
S	-4.266040	0.418287	0.445279
F	-3.307475	-2.004696	0.221310
F	-5.446128	-1.848463	-0.041590
F	-4.111494	-1.203046	-1.611452
O	1.128819	1.869335	-1.027503
O	1.891443	-1.314569	-1.081974
O	4.087860	-2.494629	-0.686812
O	-4.323970	0.206349	1.875246
O	-5.259289	1.182146	-0.277067
N	0.918061	0.748729	0.884872
N	3.791620	2.395887	0.106793
C	3.877195	0.012511	0.012094
C	3.185207	1.221680	0.051308
C	-0.335423	0.980915	0.361787
C	2.514108	-2.063671	1.385122
C	-2.651265	0.955207	-0.015757
C	-0.189685	1.678859	-0.834299
C	1.713447	1.260562	0.023985
C	-1.590088	0.606726	0.805607
C	-2.498985	1.668535	-1.210624
C	-1.243670	2.057155	-1.641551
C	5.262753	0.043577	0.048889
C	3.663758	-2.301363	2.343991
C	-4.284309	-1.278632	-0.301757
C	5.894769	1.271415	0.138227
C	5.113953	2.417339	0.155455
H	1.824554	-1.294532	1.732264
H	1.942343	-2.977479	1.202888
H	-1.728941	0.070614	1.733978
H	-3.370151	1.923766	-1.797289
H	-1.102529	2.605561	-2.561687
H	5.829869	-0.875636	-0.010717
H	4.343461	-3.067278	1.975987
H	3.268206	-2.635920	3.302146
H	4.232063	-1.390360	2.531574
H	6.972728	1.342222	0.173623
H	5.572422	3.397821	0.205330

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	1.794415
S1	O8	1.454427
S1	O7	1.452851
S1	C13	1.798529
S2	C17	1.763047
S2	O9	1.446748
S2	C25	1.854166
S2	O10	1.446308
F3	C25	1.324754
F4	C25	1.319931
F5	C25	1.323208
O6	C18	1.346128
O6	C19	1.348340
N11	C19	1.278960
N11	C15	1.377952
N12	C14	1.322716
N12	C27	1.323402
C13	C23	1.386395
C13	C14	1.393727
C14	C19	1.472527
C15	C18	1.392475
C15	C20	1.382454
C16	H28	1.089756
C16	C24	1.515791
C16	H29	1.093238
C17	C21	1.399905
C17	C20	1.386425
C18	C22	1.380452
C20	H30	1.081004
C21	C22	1.382946
C21	H31	1.080856
C22	H32	1.080426
C23	H33	1.081724
C23	C26	1.383839
C24	H36	1.089993
C24	H35	1.089243
C24	H34	1.088140
C26	H37	1.080862
C26	C27	1.386763
C27	H38	1.083525

Total SCF energy

	Value	Units
Total Energy	-2159.89066820	Eh
Nuclear Repulsion	2987.28357822	Eh
Electronic Energy	-5147.17424641	Eh
One Electron Energy	-8911.51072248	Eh
Two Electron Energy	3764.33647607	Eh
Potential Energy	-4313.04087425	Eh
Kinetic Energy	2153.15020605	Eh
Virial Ratio	2.00313051
Dispersion correction	-0.021006842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.14430	-35.28654	2.85776
y	1.97092	-1.40635	0.56457
z	9.30478	-8.87587	0.42892
μ [Debye]			7.48408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.8906682	Eh
Final Single Point Energy	-2159.91167504
Nuclear Repulsion	2987.28357822	Eh
Dispersion correction	-0.021006842	Eh

Report data

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