Fosthiazate_CONF42_water

Title:	Fosthiazate_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383229
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_CONF42_water
S	1.711202	0.244974	0.475567
S	-3.293133	0.395481	0.417391
P	0.566205	-0.755535	-0.917507
O	0.596281	-2.275523	-0.482315
O	0.925993	-0.533699	-2.339604
O	-1.302912	-0.994419	1.445960
N	-1.044978	-0.231396	-0.701810
C	-1.823975	0.371837	-1.786459
C	1.512444	1.975312	-0.172110
C	-2.862543	1.256998	-1.121574
C	1.270955	2.899186	1.014071
C	-1.711823	-0.393512	0.479790
C	2.734956	2.347877	-0.985553
C	-0.052829	2.673108	1.723531
C	1.163735	-2.885174	0.699226
C	0.376932	-4.130569	1.013100
H	-2.298072	-0.411565	-2.378783
H	-1.187202	0.963337	-2.438219
H	0.625654	1.989650	-0.810231
H	-2.463046	2.240869	-0.879543
H	-3.745018	1.372965	-1.745602
H	2.103096	2.819895	1.719537
H	1.303212	3.920385	0.623898
H	2.615346	3.357530	-1.382306
H	2.874898	1.670913	-1.826880
H	3.639420	2.330364	-0.376777
H	-0.184330	3.395903	2.528797
H	-0.893318	2.790934	1.036892
H	-0.115840	1.677832	2.164147
H	2.207745	-3.116987	0.487828
H	1.129894	-2.192320	1.540035
H	0.811342	-4.611703	1.889054
H	-0.663094	-3.897208	1.238534
H	0.407742	-4.844538	0.190370

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	P3	2.062206
S1	C9	1.858241
S2	C10	1.815498
S2	C12	1.768317
P3	O5	1.483583
P3	O4	1.581348
P3	N7	1.707969
O4	C15	1.445586
O6	C12	1.209042
N7	C12	1.366434
N7	C8	1.465329
C8	H17	1.090566
C8	H18	1.086344
C8	C10	1.517961
C9	C11	1.522789
C9	H19	1.092612
C9	C13	1.514936
C10	H20	1.089118
C10	H21	1.087024
C11	H23	1.093674
C11	H22	1.093814
C11	C14	1.518831
C13	H26	1.090399
C13	H24	1.091384
C13	H25	1.088896
C14	H28	1.091686
C14	H29	1.090269
C14	H27	1.090036
C15	H30	1.090130
C15	H31	1.090024
C15	C16	1.506182
C16	H33	1.089464
C16	H34	1.089764
C16	H32	1.089724

Solvation input


CPCM Dielectric	-0.03855801Eh
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	-1772.20418926	Eh
Nuclear Repulsion	1722.40882588	Eh
Electronic Energy	-3494.61301514	Eh
One Electron Energy	-5864.75902880	Eh
Two Electron Energy	2370.14601366	Eh
Potential Energy	-3539.43649468	Eh
Kinetic Energy	1767.23230542	Eh
Virial Ratio	2.00281337
Dispersion correction	-0.018608040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06146	-7.55945	-0.49799
y	9.92236	-8.09252	1.82984
z	3.36214	-3.45239	-0.09025
μ [Debye]			4.82570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20418926	Eh
Final Single Point Energy	-1772.2227973
CPCM Dielectric	-0.03855801	Eh
Nuclear Repulsion	1722.40882588	Eh
Dispersion correction	-0.018608040	Eh

Report data

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