Oxazosulfyl_CONF10_water

Title:	Oxazosulfyl_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352082
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_CONF10_water
S	3.486232	-1.439791	-0.747538
S	-4.402905	0.669754	0.392036
F	-4.084729	0.105130	-2.143095
F	-4.554920	-1.595064	-0.902438
F	-6.091317	-0.157330	-1.388710
O	1.257205	-0.087648	1.173940
O	2.113485	-1.330973	-1.240617
O	4.512822	-1.909994	-1.676281
O	-5.164344	0.054116	1.464915
O	-4.623186	2.055398	0.015498
N	0.697662	1.576529	-0.198679
N	3.469549	2.390784	0.531146
C	3.993960	0.180767	-0.189789
C	3.091346	1.157521	0.228912
C	-0.449636	0.953779	0.252518
C	3.520785	-2.479563	0.707645
C	-2.690118	0.367433	0.623644
C	-0.088056	-0.088219	1.100984
C	1.645402	0.915649	0.353569
C	-1.783673	1.211265	-0.005139
C	-2.315867	-0.686709	1.468357
C	-0.980977	-0.932765	1.727400
C	5.339577	0.508278	-0.275590
C	4.897907	-2.590346	1.327706
C	-4.807515	-0.317550	-1.121734
C	5.731072	1.788757	0.066577
C	4.758078	2.695045	0.451846
H	2.790171	-2.077468	1.407690
H	3.153379	-3.447119	0.355554
H	-2.085010	2.026083	-0.649375
H	-3.063495	-1.312290	1.934948
H	-0.668554	-1.734776	2.380618
H	6.071166	-0.213546	-0.611394
H	5.256357	-1.634153	1.706936
H	5.630779	-2.993938	0.632277
H	4.834537	-3.271848	2.174860
H	6.769068	2.084183	0.020298
H	5.027339	3.710323	0.713267

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	O7	1.462670
S1	C16	1.788820
S1	O8	1.462033
S1	C13	1.787479
S2	O9	1.452539
S2	O10	1.452692
S2	C17	1.754617
S2	C25	1.852020
F3	C25	1.320703
F4	C25	1.320582
F5	C25	1.321020
O6	C18	1.347238
O6	C19	1.352890
N11	C15	1.381191
N11	C19	1.280606
N12	C14	1.324885
N12	C27	1.326337
C13	C14	1.394299
C13	C23	1.387556
C14	C19	1.471324
C15	C20	1.382874
C15	C18	1.391544
C16	C24	1.514336
C16	H28	1.088825
C16	H29	1.093215
C17	C20	1.388907
C17	C21	1.401720
C18	C22	1.379479
C20	H30	1.081560
C21	C22	1.381875
C21	H31	1.080743
C22	H32	1.080520
C23	H33	1.081211
C23	C26	1.382018
C24	H34	1.089315
C24	H36	1.089096
C24	H35	1.087938
C26	H37	1.080210
C26	C27	1.384380
C27	H38	1.082419

Solvation input


CPCM Dielectric	-0.05315884Eh
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	-2159.91968933	Eh
Nuclear Repulsion	2951.25603689	Eh
Electronic Energy	-5111.17572623	Eh
One Electron Energy	-8839.71275230	Eh
Two Electron Energy	3728.53702607	Eh
Potential Energy	-4312.99009665	Eh
Kinetic Energy	2153.07040731	Eh
Virial Ratio	2.00318117
Dispersion correction	-0.020762336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.45957	-40.76876	4.69081
y	-6.82496	5.39154	-1.43342
z	13.63858	-11.11362	2.52496
μ [Debye]			14.02230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91968933	Eh
Final Single Point Energy	-2159.94045167
CPCM Dielectric	-0.05315884	Eh
Nuclear Repulsion	2951.25603689	Eh
Dispersion correction	-0.020762336	Eh

Report data

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