Oxazosulfyl_CONF13_water

Title:	Oxazosulfyl_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352080
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_CONF13_water
S	3.616975	-1.380948	0.632812
S	-4.348722	0.666954	-0.494033
F	-5.977539	-0.639447	1.058844
F	-4.279561	-1.790614	0.378559
F	-4.023395	-0.294839	1.912474
O	1.361844	0.140146	-1.087607
O	4.687710	-1.957783	1.444401
O	2.259850	-1.384979	1.179399
O	-4.649772	1.945934	0.124059
O	-5.074274	0.224116	-1.671572
N	0.692121	1.621842	0.435719
N	3.443883	2.598501	-0.012303
C	4.057284	0.320874	0.321496
C	3.114374	1.317777	0.070159
C	-0.415055	1.042027	-0.152144
C	3.643403	-2.199402	-0.957230
C	-2.618798	0.481236	-0.727911
C	0.014737	0.115870	-1.097461
C	1.683581	1.047686	-0.136935
C	-1.767219	1.246430	0.057619
C	-2.176387	-0.450232	-1.677892
C	-0.824110	-0.648482	-1.882347
C	5.389676	0.679673	0.460047
C	3.118821	-3.617476	-0.818583
C	-4.681180	-0.607577	0.809887
C	5.729797	2.014497	0.344581
C	4.719880	2.934642	0.121547
H	3.044876	-1.614124	-1.652530
H	4.681939	-2.174458	-1.290221
H	-2.121698	1.966191	0.782736
H	-2.883569	-1.018287	-2.265676
H	-0.458852	-1.357704	-2.611199
H	6.149213	-0.060325	0.670601
H	3.696878	-4.202526	-0.105120
H	3.197288	-4.107498	-1.787385
H	2.071661	-3.632851	-0.522953
H	6.755424	2.337937	0.445552
H	4.945447	3.991126	0.055534

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	1.463066
S1	O7	1.462152
S1	C16	1.788519
S1	C13	1.785214
S2	C17	1.755513
S2	O10	1.452284
S2	O9	1.452053
S2	C25	1.853420
F3	C25	1.320432
F4	C25	1.321710
F5	C25	1.321433
O6	C19	1.353115
O6	C18	1.347362
N11	C19	1.280852
N11	C15	1.381161
N12	C27	1.326301
N12	C14	1.325002
C13	C23	1.386795
C13	C14	1.395014
C14	C19	1.470716
C15	C20	1.383520
C15	C18	1.391442
C16	C24	1.518336
C16	H29	1.090900
C16	H28	1.088222
C17	C20	1.388440
C17	C21	1.402078
C18	C22	1.379835
C20	H30	1.081437
C21	C22	1.381940
C21	H31	1.080871
C22	H32	1.080571
C23	H33	1.081123
C23	C26	1.382306
C24	H36	1.088199
C24	H34	1.088790
C24	H35	1.088511
C26	H37	1.080148
C26	C27	1.384321
C27	H38	1.082311

Solvation input


CPCM Dielectric	-0.05308596Eh
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	-2159.91910882	Eh
Nuclear Repulsion	2956.61083120	Eh
Electronic Energy	-5116.52994003	Eh
One Electron Energy	-8850.39824483	Eh
Two Electron Energy	3733.86830481	Eh
Potential Energy	-4312.98672189	Eh
Kinetic Energy	2153.06761306	Eh
Virial Ratio	2.00318220
Dispersion correction	-0.020462645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.57261	-36.02596	4.54665
y	-6.74761	5.78018	-0.96744
z	-10.91491	8.33632	-2.57859
μ [Debye]			13.51154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91910882	Eh
Final Single Point Energy	-2159.93957147
CPCM Dielectric	-0.05308596	Eh
Nuclear Repulsion	2956.6108312	Eh
Dispersion correction	-0.020462645	Eh

Report data

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