Oxazosulfyl_CONF1_octanol

Title:	Oxazosulfyl_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352095
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_CONF1_octanol
S	3.673516	-1.512026	-0.530495
S	-4.208904	-0.668731	-0.335782
F	-4.387468	0.571225	1.957491
F	-5.099009	1.719829	0.274614
F	-6.276328	0.075767	1.032067
O	1.060775	1.575562	-1.047658
O	2.590915	-1.363448	-1.500229
O	4.947717	-2.066795	-0.980739
O	-4.972846	-0.615718	-1.568378
O	-4.081998	-1.899834	0.421758
N	0.867415	0.095047	0.603281
N	3.372774	2.369120	0.503007
C	4.035323	0.113181	0.118912
C	3.074845	1.117890	0.190857
C	-0.364259	0.260496	0.002520
C	3.092537	-2.471167	0.861246
C	-2.630700	0.067346	-0.569766
C	-0.229428	1.187185	-1.027690
C	1.644440	0.870028	-0.055459
C	-1.590390	-0.326662	0.261035
C	-2.485946	0.998954	-1.607358
C	-1.259469	1.586111	-1.854857
C	5.349588	0.425333	0.434254
C	4.146687	-2.661766	1.931344
C	-5.048381	0.514458	0.814630
C	5.649458	1.724848	0.798645
C	4.630894	2.664406	0.798027
H	2.203214	-1.964991	1.237928
H	2.780844	-3.423699	0.423623
H	-1.710249	-1.055485	1.051500
H	-3.326924	1.259226	-2.235011
H	-1.124284	2.302540	-2.652724
H	6.128736	-0.323354	0.384256
H	3.724583	-3.277906	2.724711
H	4.451384	-1.717245	2.381876
H	5.029080	-3.172355	1.550143
H	6.659559	2.010501	1.055573
H	4.837099	3.698551	1.045215

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	1.787297
S1	O8	1.460848
S1	O7	1.460987
S1	C13	1.787157
S2	C25	1.851514
S2	C17	1.757067
S2	O9	1.451107
S2	O10	1.451064
F3	C25	1.321423
F4	C25	1.321779
F5	C25	1.321962
O6	C18	1.347538
O6	C19	1.350149
N11	C15	1.380329
N11	C19	1.279962
N12	C27	1.325555
N12	C14	1.323547
C13	C23	1.387145
C13	C14	1.391810
C14	C19	1.472469
C15	C20	1.383829
C15	C18	1.392216
C16	H28	1.090412
C16	C24	1.514157
C16	H29	1.093610
C17	C20	1.388423
C17	C21	1.401943
C18	C22	1.379975
C20	H30	1.081843
C21	C22	1.382120
C21	H31	1.081172
C22	H32	1.080804
C23	H33	1.081713
C23	C26	1.382549
C24	H35	1.089926
C24	H34	1.089602
C24	H36	1.088408
C26	C27	1.385728
C26	H37	1.080701
C27	H38	1.083087

Solvation input


CPCM Dielectric	-0.03843519Eh
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	-2159.91584113	Eh
Nuclear Repulsion	2942.67980202	Eh
Electronic Energy	-5102.59564315	Eh
One Electron Energy	-8822.69554723	Eh
Two Electron Energy	3720.09990408	Eh
Potential Energy	-4312.99085798	Eh
Kinetic Energy	2153.07501685	Eh
Virial Ratio	2.00317723
Dispersion correction	-0.020527802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.78519	-39.67480	3.11039
y	-7.61823	9.61239	1.99416
z	3.56173	-1.57590	1.98584
μ [Debye]			10.66184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91584113	Eh
Final Single Point Energy	-2159.93636893
CPCM Dielectric	-0.03843519	Eh
Nuclear Repulsion	2942.67980202	Eh
Dispersion correction	-0.020527802	Eh

Report data

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