Oxazosulfyl_CONF2_octanol

Title:	Oxazosulfyl_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352088
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_octanol
S	3.125700	-1.595080	-0.221044
S	-4.299412	0.485890	0.433895
F	-3.471863	-1.983067	0.210244
F	-5.599791	-1.706888	-0.048943
F	-4.233927	-1.135416	-1.620323
O	1.113263	1.805819	-1.054379
O	1.936553	-1.390397	-1.043164
O	4.168696	-2.491688	-0.709956
O	-4.373322	0.273463	1.867214
O	-5.288845	1.280332	-0.268050
N	0.886801	0.702024	0.865499
N	3.732353	2.380965	0.089538
C	3.894624	0.002923	0.023683
C	3.162889	1.187387	0.042753
C	-0.364423	0.949526	0.339636
C	2.630810	-2.134366	1.410869
C	-2.678541	0.976881	-0.031525
C	-0.209330	1.639444	-0.859849
C	1.691592	1.198792	0.004306
C	-1.624255	0.601575	0.790123
C	-2.516245	1.678954	-1.233446
C	-1.253901	2.035315	-1.669988
C	5.278494	0.076737	0.087500
C	3.802790	-2.349163	2.345337
C	-4.405778	-1.206836	-0.312061
C	5.868995	1.324891	0.169242
C	5.054786	2.446273	0.155025
H	1.927528	-1.389838	1.784890
H	2.078995	-3.061758	1.232267
H	-1.762497	0.068496	1.721149
H	-3.375269	1.953904	-1.829676
H	-1.105030	2.576206	-2.593884
H	5.886388	-0.817625	0.063457
H	4.500558	-3.091667	1.962008
H	3.421712	-2.715394	3.298080
H	4.345464	-1.425671	2.546396
H	6.943398	1.428064	0.224674
H	5.485380	3.439329	0.194918

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	1.788543
S1	O8	1.459720
S1	O7	1.460085
S1	C13	1.790181
S2	O9	1.450859
S2	C25	1.852859
S2	O10	1.450118
S2	C17	1.756391
F3	C25	1.321943
F4	C25	1.320966
F5	C25	1.321432
O6	C18	1.347136
O6	C19	1.350467
N11	C15	1.379620
N11	C19	1.279109
N12	C27	1.325663
N12	C14	1.323294
C13	C23	1.387306
C13	C14	1.392392
C14	C19	1.471843
C15	C18	1.392410
C15	C20	1.382456
C16	H28	1.090330
C16	C24	1.514234
C16	H29	1.093826
C17	C21	1.401378
C17	C20	1.388337
C18	C22	1.379916
C20	H30	1.081709
C21	C22	1.382416
C21	H31	1.081208
C22	H32	1.080884
C23	H33	1.081664
C23	C26	1.383207
C24	H36	1.089843
C24	H35	1.089525
C24	H34	1.088638
C26	C27	1.385870
C26	H37	1.080768
C27	H38	1.083126

Solvation input


CPCM Dielectric	-0.03779706Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2159.91518716	Eh
Nuclear Repulsion	2975.01998515	Eh
Electronic Energy	-5134.93517230	Eh
One Electron Energy	-8887.45394756	Eh
Two Electron Energy	3752.51877525	Eh
Potential Energy	-4313.00938588	Eh
Kinetic Energy	2153.09419873	Eh
Virial Ratio	2.00316799
Dispersion correction	-0.020814661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.23421	-35.39841	3.83580
y	1.56021	-0.79691	0.76330
z	9.45981	-8.77028	0.68953
μ [Debye]			10.09430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91518716	Eh
Final Single Point Energy	-2159.93600182
CPCM Dielectric	-0.03779706	Eh
Nuclear Repulsion	2975.01998515	Eh
Dispersion correction	-0.020814661	Eh

Report data

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