Fosthiazate_CONF15_octanol

Title:	Fosthiazate_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383314
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_CONF15_octanol
S	1.435726	0.251876	1.039468
S	-3.487979	0.775973	0.344077
P	0.376684	-0.798899	-0.391637
O	0.144815	-2.226905	0.259417
O	0.959300	-0.734409	-1.753496
O	-1.663596	-0.454919	1.798519
N	-1.222955	-0.213907	-0.441872
C	-1.713694	0.520452	-1.609503
C	1.857472	1.776494	0.066687
C	-3.220249	0.616361	-1.443052
C	1.507840	2.996272	0.908893
C	-1.973228	-0.073871	0.699829
C	3.316230	1.723686	-0.340183
C	0.022590	3.158659	1.183895
C	1.172927	-3.020921	0.887057
C	2.333483	-3.335516	-0.024040
H	-1.467823	-0.009759	-2.525380
H	-1.264516	1.514493	-1.646402
H	1.232249	1.779875	-0.828077
H	-3.621756	1.483585	-1.962010
H	-3.726336	-0.277969	-1.803463
H	2.069932	2.975656	1.847189
H	1.870707	3.869545	0.358409
H	3.572760	2.620609	-0.907535
H	3.520135	0.859126	-0.970699
H	3.975413	1.677035	0.527442
H	-0.551105	3.182235	0.255039
H	-0.370966	2.349743	1.800029
H	-0.171693	4.093457	1.710718
H	1.510328	-2.518844	1.796096
H	0.662160	-3.933196	1.189364
H	2.001573	-3.794630	-0.954155
H	2.930452	-2.454519	-0.259546
H	2.986988	-4.045226	0.482623

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	1.857049
S1	P3	2.067307
S2	C10	1.814107
S2	C12	1.772926
P3	O5	1.482653
P3	O4	1.586454
P3	N7	1.703991
O4	C15	1.442708
O6	C12	1.203407
N7	C8	1.464059
N7	C12	1.373317
C8	H18	1.091439
C8	C10	1.518754
C8	H17	1.086465
C9	C11	1.522962
C9	C13	1.515357
C9	H19	1.091567
C10	H20	1.087475
C10	H21	1.088966
C11	H23	1.094217
C11	H22	1.093971
C11	C14	1.519198
C13	H26	1.090629
C13	H24	1.091864
C13	H25	1.089308
C14	H29	1.090475
C14	H28	1.090345
C14	H27	1.091996
C15	H30	1.091912
C15	C16	1.508628
C15	H31	1.088356
C16	H34	1.089708
C16	H33	1.089950
C16	H32	1.089066

Solvation input


CPCM Dielectric	-0.03122526Eh
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	-1772.21148181	Eh
Nuclear Repulsion	1715.69706283	Eh
Electronic Energy	-3487.90854463	Eh
One Electron Energy	-5851.62541071	Eh
Two Electron Energy	2363.71686608	Eh
Potential Energy	-3539.45451303	Eh
Kinetic Energy	1767.24303123	Eh
Virial Ratio	2.00281141
Dispersion correction	-0.017943331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.35388	-15.13668	0.21720
y	8.72525	-7.75604	0.96921
z	-3.32112	2.25012	-1.07101
μ [Debye]			3.71277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21148181	Eh
Final Single Point Energy	-1772.22942514
CPCM Dielectric	-0.03122526	Eh
Nuclear Repulsion	1715.69706283	Eh
Dispersion correction	-0.017943331	Eh

Report data

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