Fosthiazate_CONF393_water

Title:	Fosthiazate_CONF393_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383236
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_CONF393_water
S	1.362736	1.197251	-1.110599
S	-3.202057	-0.046567	1.112166
P	0.397040	-0.615557	-1.126150
O	1.218919	-1.506714	-0.107579
O	0.260311	-1.117145	-2.515645
O	-0.871233	-1.058765	1.760488
N	-1.152011	-0.388127	-0.435673
C	-2.215541	0.076656	-1.334630
C	1.247643	1.746399	0.660448
C	-3.229238	0.815345	-0.481033
C	2.621227	2.235247	1.101216
C	-1.530487	-0.581401	0.868637
C	0.174163	2.808460	0.787267
C	3.670453	1.140756	1.187794
C	0.982853	-2.934983	0.013548
C	1.711293	-3.421485	1.237104
H	-2.672566	-0.778813	-1.831629
H	-1.813577	0.744277	-2.094927
H	0.984986	0.876673	1.263312
H	-2.958006	1.859292	-0.332008
H	-4.223123	0.765902	-0.918963
H	2.958053	3.042176	0.444268
H	2.486549	2.686441	2.088506
H	0.420091	3.695653	0.202717
H	0.082126	3.109337	1.832458
H	-0.798829	2.445175	0.458336
H	3.346342	0.339016	1.853495
H	3.880725	0.699054	0.213498
H	4.607668	1.536971	1.578584
H	-0.086664	-3.136325	0.089483
H	1.357646	-3.420882	-0.887647
H	1.336884	-2.946161	2.143393
H	1.559980	-4.496589	1.334021
H	2.783687	-3.240576	1.163012

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	1.857799
S1	P3	2.054041
S2	C12	1.771863
S2	C10	1.811605
P3	O5	1.483571
P3	N7	1.711152
P3	O4	1.583393
O4	C15	1.452705
O6	C12	1.207431
N7	C8	1.468075
N7	C12	1.371796
C8	H18	1.088735
C8	C10	1.517192
C8	H17	1.089820
C9	H19	1.090347
C9	C11	1.523149
C9	C13	1.515393
C10	H20	1.088853
C10	H21	1.087214
C11	C14	1.518645
C11	H23	1.093826
C11	H22	1.093694
C13	H24	1.090546
C13	H25	1.091523
C13	H26	1.089443
C14	H29	1.089989
C14	H28	1.090215
C14	H27	1.091326
C15	C16	1.504792
C15	H31	1.090284
C15	H30	1.090950
C16	H33	1.090017
C16	H32	1.089713
C16	H34	1.090067

Solvation input


CPCM Dielectric	-0.03783323Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20468318	Eh
Nuclear Repulsion	1714.44923215	Eh
Electronic Energy	-3486.65391533	Eh
One Electron Energy	-5848.55968162	Eh
Two Electron Energy	2361.90576629	Eh
Potential Energy	-3539.42062848	Eh
Kinetic Energy	1767.21594530	Eh
Virial Ratio	2.00282294
Dispersion correction	-0.018781004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.04894	-13.06108	-1.01213
y	5.13977	-3.88153	1.25825
z	8.92040	-8.35228	0.56813
μ [Debye]			4.35113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20468318	Eh
Final Single Point Energy	-1772.22346418
CPCM Dielectric	-0.03783323	Eh
Nuclear Repulsion	1714.44923215	Eh
Dispersion correction	-0.018781004	Eh

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