Oxazosulfyl_CONF12_octanol

Title:	Oxazosulfyl_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352092
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_CONF12_octanol
S	3.617441	-1.393339	0.624939
S	-4.356631	0.699261	-0.485009
F	-6.000872	-0.617791	1.036222
F	-4.308641	-1.777241	0.356675
F	-4.050141	-0.299869	1.907979
O	1.351367	0.128893	-1.084094
O	4.691752	-1.967862	1.430134
O	2.259841	-1.396067	1.164345
O	-4.641681	1.964344	0.165205
O	-5.079648	0.282417	-1.671981
N	0.695714	1.627044	0.426233
N	3.441213	2.588007	-0.001828
C	4.058203	0.309495	0.312479
C	3.113948	1.306848	0.066953
C	-0.416867	1.052900	-0.154278
C	3.639415	-2.214221	-0.965644
C	-2.626392	0.504308	-0.721869
C	0.005676	0.117551	-1.095086
C	1.681478	1.041207	-0.141706
C	-1.767750	1.266700	0.058443
C	-2.191450	-0.429205	-1.673381
C	-0.841072	-0.639890	-1.878506
C	5.389260	0.671885	0.456327
C	3.100407	-3.626636	-0.820804
C	-4.702082	-0.593769	0.796295
C	5.726704	2.008567	0.352438
C	4.713575	2.929302	0.140097
H	3.046506	-1.626942	-1.664470
H	4.678122	-2.202095	-1.299311
H	-2.115310	1.991779	0.782154
H	-2.904597	-0.988627	-2.263077
H	-0.482862	-1.352671	-2.607876
H	6.149828	-0.068728	0.663344
H	3.176223	-4.126303	-1.785541
H	2.052164	-3.629892	-0.526841
H	3.670063	-4.212268	-0.100401
H	6.752132	2.333203	0.456506
H	4.936096	3.987493	0.078659

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	1.460837
S1	O7	1.460329
S1	C16	1.790052
S1	C13	1.786490
S2	C17	1.757224
S2	O10	1.451005
S2	O9	1.450678
S2	C25	1.852836
F3	C25	1.320984
F4	C25	1.322372
F5	C25	1.321834
O6	C19	1.352548
O6	C18	1.345784
N11	C19	1.279645
N11	C15	1.380026
N12	C27	1.324964
N12	C14	1.324085
C13	C23	1.386986
C13	C14	1.395211
C14	C19	1.471759
C15	C20	1.384141
C15	C18	1.392315
C16	C24	1.518692
C16	H29	1.091051
C16	H28	1.088483
C17	C20	1.388306
C17	C21	1.402140
C18	C22	1.380017
C20	H30	1.081802
C21	C22	1.382022
C21	H31	1.081329
C22	H32	1.080903
C23	H33	1.081586
C23	C26	1.382527
C24	H35	1.088686
C24	H36	1.089244
C24	H34	1.089097
C26	H37	1.080612
C26	C27	1.385378
C27	H38	1.083078

Solvation input


CPCM Dielectric	-0.04386167Eh
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	-2159.91438803	Eh
Nuclear Repulsion	2955.41350251	Eh
Electronic Energy	-5115.32789054	Eh
One Electron Energy	-8847.98306194	Eh
Two Electron Energy	3732.65517140	Eh
Potential Energy	-4312.98950341	Eh
Kinetic Energy	2153.07511538	Eh
Virial Ratio	2.00317651
Dispersion correction	-0.020417659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.59057	-36.24889	4.34168
y	-6.83521	5.90256	-0.93266
z	-10.84440	8.41578	-2.42862
μ [Debye]			12.86518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91438803	Eh
Final Single Point Energy	-2159.93480569
CPCM Dielectric	-0.04386167	Eh
Nuclear Repulsion	2955.41350251	Eh
Dispersion correction	-0.020417659	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License