Fosthiazate_CONF286_octanol

Title:	Fosthiazate_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383302
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF286_octanol
S	0.816065	1.383800	0.668951
S	-3.496476	-1.041582	0.720144
P	0.492279	-0.258706	-0.530452
O	1.257161	-1.447460	0.205140
O	0.802908	-0.100610	-1.972251
O	-1.132231	-1.164359	1.887677
N	-1.179772	-0.525175	-0.317612
C	-2.103047	-0.442567	-1.450336
C	2.479287	1.949159	0.075680
C	-3.471170	-0.151434	-0.860921
C	2.537157	3.462555	0.257417
C	-1.732600	-0.923940	0.872072
C	3.585367	1.232406	0.824452
C	1.573784	4.246418	-0.617697
C	1.539373	-2.694441	-0.471053
C	0.299678	-3.493440	-0.793150
H	-2.104827	-1.388707	-1.994171
H	-1.806753	0.350868	-2.132020
H	2.530563	1.716755	-0.989905
H	-3.614905	0.912272	-0.675371
H	-4.268352	-0.509239	-1.508347
H	2.389053	3.715120	1.311710
H	3.562358	3.760908	0.019792
H	3.540003	1.437114	1.894695
H	4.555254	1.573568	0.456618
H	3.539999	0.153522	0.683755
H	1.713881	4.005081	-1.672938
H	0.531766	4.045291	-0.367767
H	1.736120	5.318391	-0.500529
H	2.122967	-2.493528	-1.370951
H	2.176675	-3.238606	0.223659
H	-0.311859	-3.023946	-1.564889
H	0.605518	-4.468448	-1.175101
H	-0.313830	-3.661027	0.092260

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	C9	1.854160
S1	P3	2.059425
S2	C12	1.774311
S2	C10	1.814599
P3	N7	1.706476
P3	O5	1.483330
P3	O4	1.593511
O4	C15	1.446320
O6	C12	1.204034
N7	C8	1.463668
N7	C12	1.371124
C8	C10	1.517870
C8	H18	1.087208
C8	H17	1.091302
C9	H19	1.091839
C9	C11	1.525367
C9	C13	1.515852
C10	H20	1.089293
C10	H21	1.087513
C11	H23	1.093854
C11	H22	1.094193
C11	C14	1.519327
C13	H25	1.091959
C13	H24	1.090589
C13	H26	1.088965
C14	H27	1.091515
C14	H29	1.090508
C14	H28	1.090284
C15	H30	1.091222
C15	H31	1.088528
C15	C16	1.509632
C16	H34	1.090151
C16	H33	1.090901
C16	H32	1.090864

Solvation input


CPCM Dielectric	-0.03155598Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.21122219	Eh
Nuclear Repulsion	1687.78178699	Eh
Electronic Energy	-3459.99300918	Eh
One Electron Energy	-5795.86723148	Eh
Two Electron Energy	2335.87422230	Eh
Potential Energy	-3539.44204413	Eh
Kinetic Energy	1767.23082195	Eh
Virial Ratio	2.00281819
Dispersion correction	-0.016798517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.15283	-15.20861	-0.05578
y	7.94807	-7.71773	0.23033
z	-7.71282	6.18325	-1.52957
μ [Debye]			3.93425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21122219	Eh
Final Single Point Energy	-1772.2280207
CPCM Dielectric	-0.03155598	Eh
Nuclear Repulsion	1687.78178699	Eh
Dispersion correction	-0.016798517	Eh

Report data

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