Oxazosulfyl_CONF9_water

Title:	Oxazosulfyl_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352072
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_CONF9_water
S	3.827201	-1.449600	-0.574449
S	-4.347995	-0.724867	0.230654
F	-4.919352	1.661098	-0.676908
F	-6.368394	0.830001	0.693131
F	-4.485699	1.589188	1.434690
O	1.191124	0.492183	-0.824465
O	5.001594	-2.272887	-0.289776
O	2.507827	-1.983253	-0.236435
O	-5.023697	-1.309262	-0.914182
O	-4.438330	-1.337530	1.544531
N	0.627536	0.335405	1.327007
N	3.138231	1.912618	1.545766
C	4.041094	0.076070	0.327105
C	2.970531	0.846214	0.777180
C	-0.488575	0.108791	0.547367
C	3.857577	-0.996086	-2.303451
C	-2.675811	-0.359591	-0.157716
C	-0.126979	0.206777	-0.792599
C	1.564044	0.532240	0.476426
C	-1.792512	-0.184967	0.899227
C	-2.306461	-0.252547	-1.505568
C	-0.998324	0.036059	-1.849354
C	5.329329	0.448865	0.684075
C	5.173254	-0.383921	-2.735441
C	-5.080282	0.964318	0.433651
C	5.498931	1.576107	1.465099
C	4.372250	2.266894	1.877718
H	3.653079	-1.932069	-2.830316
H	3.017200	-0.324358	-2.473165
H	-2.086678	-0.278438	1.935576
H	-3.033236	-0.405866	-2.290877
H	-0.688346	0.115847	-2.881476
H	6.187131	-0.130477	0.371451
H	5.374026	0.559704	-2.229542
H	5.117636	-0.174534	-3.802781
H	6.011184	-1.058847	-2.573611
H	6.484377	1.902868	1.763265
H	4.466019	3.141858	2.507811

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	1.462801
S1	C13	1.784998
S1	O7	1.462204
S1	C16	1.787749
S2	C17	1.755123
S2	O10	1.452511
S2	O9	1.452150
S2	C25	1.852241
F3	C25	1.320887
F4	C25	1.320834
F5	C25	1.321390
O6	C18	1.349025
O6	C19	1.353880
N11	C15	1.380180
N11	C19	1.280343
N12	C27	1.326087
N12	C14	1.325166
C13	C14	1.393483
C13	C23	1.387787
C14	C19	1.472154
C15	C18	1.391353
C15	C20	1.382154
C16	H29	1.089153
C16	C24	1.514057
C16	H28	1.093376
C17	C20	1.388466
C17	C21	1.401636
C18	C22	1.380260
C20	H30	1.081337
C21	C22	1.383006
C21	H31	1.080934
C22	H32	1.080615
C23	C26	1.381824
C23	H33	1.081293
C24	H36	1.088044
C24	H35	1.089106
C24	H34	1.089344
C26	H37	1.080176
C26	C27	1.384504
C27	H38	1.082299

Solvation input


CPCM Dielectric	-0.05365629Eh
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	-2159.91973648	Eh
Nuclear Repulsion	2942.35771768	Eh
Electronic Energy	-5102.27745417	Eh
One Electron Energy	-8821.94178695	Eh
Two Electron Energy	3719.66433279	Eh
Potential Energy	-4312.98547898	Eh
Kinetic Energy	2153.06574250	Eh
Virial Ratio	2.00318336
Dispersion correction	-0.020719368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.16600	-42.90385	4.26215
y	-2.41477	5.62113	3.20635
z	-13.24629	10.59339	-2.65290
μ [Debye]			15.14120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91973648	Eh
Final Single Point Energy	-2159.94045585
CPCM Dielectric	-0.05365629	Eh
Nuclear Repulsion	2942.35771768	Eh
Dispersion correction	-0.020719368	Eh

Report data

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