Fosthiazate_CONF317_water

Title:	Fosthiazate_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383241
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_CONF317_water
S	1.518522	0.426344	0.884172
S	-3.506005	0.116980	0.792884
P	0.434200	-0.481642	-0.628712
O	0.512168	-2.034407	-0.287866
O	0.825335	-0.051524	-1.994143
O	-1.246980	-0.795555	1.820408
N	-1.235291	-0.234199	-0.398873
C	-2.051388	0.457116	-1.399400
C	2.381415	1.817816	0.015552
C	-3.495386	0.176268	-1.022438
C	1.652144	3.133656	0.238442
C	-1.809249	-0.384701	0.833382
C	3.805883	1.853243	0.540827
C	0.229894	3.173170	-0.290203
C	1.775627	-2.739297	-0.294169
C	1.487405	-4.216508	-0.259042
H	-1.841917	0.074580	-2.394765
H	-1.845372	1.527526	-1.381512
H	2.393298	1.571715	-1.045605
H	-4.157025	0.963154	-1.375638
H	-3.838488	-0.780602	-1.411844
H	1.665044	3.380548	1.303455
H	2.245969	3.904562	-0.261832
H	3.838259	2.044634	1.614248
H	4.349025	2.659644	0.045259
H	4.333583	0.921671	0.341369
H	0.184345	2.873075	-1.338490
H	-0.431278	2.518359	0.279822
H	-0.178370	4.181419	-0.219457
H	2.339264	-2.475982	-1.191201
H	2.357367	-2.432713	0.576300
H	2.432208	-4.759512	-0.245669
H	0.929310	-4.495283	0.634634
H	0.928631	-4.538242	-1.137550

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	1.853451
S1	P3	2.070993
S2	C10	1.816321
S2	C12	1.769832
P3	N7	1.703307
P3	O5	1.484045
P3	O4	1.591645
O4	C15	1.446803
O6	C12	1.207960
N7	C12	1.367674
N7	C8	1.464577
C8	C10	1.518587
C8	H18	1.090202
C8	H17	1.086721
C9	H19	1.089386
C9	C11	1.520839
C9	C13	1.518643
C10	H20	1.087063
C10	H21	1.088557
C11	H22	1.093332
C11	H23	1.094166
C11	C14	1.517835
C13	H24	1.090831
C13	H25	1.091271
C13	H26	1.089072
C14	H29	1.090069
C14	H28	1.091263
C14	H27	1.091347
C15	H30	1.091645
C15	C16	1.505476
C15	H31	1.090931
C16	H34	1.089733
C16	H32	1.089810
C16	H33	1.089882

Solvation input


CPCM Dielectric	-0.03610455Eh
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	-1772.20575230	Eh
Nuclear Repulsion	1695.85588721	Eh
Electronic Energy	-3468.06163951	Eh
One Electron Energy	-5812.20848781	Eh
Two Electron Energy	2344.14684830	Eh
Potential Energy	-3539.45234656	Eh
Kinetic Energy	1767.24659426	Eh
Virial Ratio	2.00280615
Dispersion correction	-0.016691937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.54012	-14.37998	0.16013
y	7.09050	-6.28921	0.80129
z	-5.94224	4.56291	-1.37933
μ [Debye]			4.07503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.2057523	Eh
Final Single Point Energy	-1772.22244424
CPCM Dielectric	-0.03610455	Eh
Nuclear Repulsion	1695.85588721	Eh
Dispersion correction	-0.016691937	Eh

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