Oxazosulfyl_CONF14_water

Title:	Oxazosulfyl_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352079
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_CONF14_water
S	3.895188	-1.543576	-0.398002
S	-4.268601	-0.754136	0.269572
F	-6.356650	0.706561	0.747966
F	-4.489218	1.591905	1.381719
F	-5.010359	1.552755	-0.712568
O	1.207226	0.639422	-0.902384
O	4.793348	-2.434925	0.333034
O	2.467533	-1.859252	-0.415132
O	-4.922877	-1.404394	-0.852380
O	-4.315808	-1.333810	1.600552
N	0.731594	0.344990	1.255945
N	3.235002	2.086611	1.247617
C	4.104567	0.084175	0.300907
C	3.048397	0.923521	0.638176
C	-0.414483	0.155138	0.507764
C	4.502610	-1.388087	-2.071179
C	-2.619623	-0.313734	-0.144467
C	-0.105071	0.336835	-0.836295
C	1.631855	0.598050	0.381654
C	-1.701830	-0.175678	0.888970
C	-2.299842	-0.128349	-1.496824
C	-1.012103	0.209707	-1.869076
C	5.401462	0.485021	0.594931
C	3.697884	-0.431324	-2.922818
C	-5.088415	0.896704	0.431619
C	5.591486	1.708875	1.204171
C	4.475410	2.467242	1.519303
H	5.548695	-1.087915	-1.989543
H	4.476910	-2.407276	-2.466381
H	-1.958771	-0.326484	1.928460
H	-3.049461	-0.257610	-2.264919
H	-0.740752	0.352991	-2.905207
H	6.251456	-0.143005	0.361485
H	2.666266	-0.756544	-3.037002
H	4.146938	-0.400122	-3.914424
H	3.712420	0.583490	-2.527036
H	6.582973	2.062241	1.447156
H	4.585883	3.423390	2.014365

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	1.462239
S1	C13	1.783784
S1	C16	1.786801
S1	O7	1.461372
S2	O10	1.452501
S2	C17	1.756278
S2	O9	1.452477
S2	C25	1.850305
F3	C25	1.320852
F4	C25	1.320996
F5	C25	1.321234
O6	C19	1.353061
O6	C18	1.348351
N11	C19	1.280193
N11	C15	1.381778
N12	C27	1.325634
N12	C14	1.326280
C13	C23	1.388908
C13	C14	1.390592
C14	C19	1.475915
C15	C20	1.382758
C15	C18	1.391131
C16	H28	1.091358
C16	H29	1.093431
C16	C24	1.512702
C17	C21	1.401962
C17	C20	1.389027
C18	C22	1.380400
C20	H30	1.081342
C21	C22	1.382434
C21	H31	1.081021
C22	H32	1.080615
C23	C26	1.380254
C23	H33	1.082314
C24	H35	1.088993
C24	H34	1.087677
C24	H36	1.089359
C26	H37	1.080257
C26	C27	1.385660
C27	H38	1.082363

Solvation input


CPCM Dielectric	-0.05511094Eh
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	-2159.91878598	Eh
Nuclear Repulsion	2948.89086446	Eh
Electronic Energy	-5108.80965045	Eh
One Electron Energy	-8835.45832257	Eh
Two Electron Energy	3726.64867213	Eh
Potential Energy	-4312.98077527	Eh
Kinetic Energy	2153.06198929	Eh
Virial Ratio	2.00318467
Dispersion correction	-0.021065891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.06431	-40.24798	4.81633
y	-2.55976	5.60854	3.04878
z	-13.93672	11.07078	-2.86594
μ [Debye]			16.21693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91878598	Eh
Final Single Point Energy	-2159.93985187
CPCM Dielectric	-0.05511094	Eh
Nuclear Repulsion	2948.89086446	Eh
Dispersion correction	-0.021065891	Eh

Report data

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