Fosthiazate_CONF9_water

Title:	Fosthiazate_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383205
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_CONF9_water
S	1.508282	0.158248	0.841903
S	-3.425081	0.660087	0.461795
P	0.395668	-0.820751	-0.598643
O	0.214014	-2.302081	-0.066022
O	0.905083	-0.663561	-1.983725
O	-1.564889	-0.765265	1.669911
N	-1.209322	-0.238584	-0.537764
C	-1.724296	0.663472	-1.570443
C	1.751382	1.790457	-0.015358
C	-3.221989	0.756829	-1.339277
C	1.432639	2.901914	0.975806
C	-1.911929	-0.239013	0.639504
C	3.164147	1.857745	-0.558413
C	-0.025892	2.965278	1.395918
C	1.060844	-2.995700	0.874947
C	2.381232	-3.398575	0.270893
H	-1.519729	0.265430	-2.560351
H	-1.256904	1.645516	-1.480782
H	1.039596	1.846089	-0.840843
H	-3.622343	1.696582	-1.710854
H	-3.757759	-0.068605	-1.804566
H	2.081113	2.816327	1.852220
H	1.708222	3.840284	0.485949
H	3.317365	2.815694	-1.058850
H	3.349451	1.066205	-1.283032
H	3.903396	1.774116	0.238728
H	-0.329385	2.082231	1.958900
H	-0.204463	3.834493	2.029375
H	-0.682751	3.051718	0.528032
H	1.197401	-2.383501	1.768621
H	0.483404	-3.869802	1.169041
H	2.936957	-3.984207	1.003686
H	2.241257	-4.016457	-0.615537
H	2.993089	-2.536095	0.005138

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	1.859597
S1	P3	2.066766
S2	C10	1.815066
S2	C12	1.769065
P3	O5	1.484138
P3	O4	1.584620
P3	N7	1.708396
O4	C15	1.443486
O6	C12	1.207939
N7	C12	1.370991
N7	C8	1.464694
C8	H18	1.091286
C8	C10	1.518301
C8	H17	1.086371
C9	C11	1.522938
C9	C13	1.515038
C9	H19	1.091403
C10	H20	1.086963
C10	H21	1.088524
C11	H23	1.093821
C11	H22	1.093593
C11	C14	1.519152
C13	H26	1.090375
C13	H24	1.091595
C13	H25	1.089011
C14	H29	1.091862
C14	H28	1.090271
C14	H27	1.090334
C15	H30	1.091828
C15	C16	1.506856
C15	H31	1.088110
C16	H34	1.090352
C16	H33	1.089555
C16	H32	1.090312

Solvation input


CPCM Dielectric	-0.03932747Eh
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	-1772.20397632	Eh
Nuclear Repulsion	1719.83654371	Eh
Electronic Energy	-3492.04052003	Eh
One Electron Energy	-5859.87447354	Eh
Two Electron Energy	2367.83395351	Eh
Potential Energy	-3539.43536981	Eh
Kinetic Energy	1767.23139350	Eh
Virial Ratio	2.00281377
Dispersion correction	-0.018181729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08378	-14.07911	0.00467
y	9.95175	-8.46850	1.48325
z	-0.78974	0.13906	-0.65068
μ [Debye]			4.11695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20397632	Eh
Final Single Point Energy	-1772.22215805
CPCM Dielectric	-0.03932747	Eh
Nuclear Repulsion	1719.83654371	Eh
Dispersion correction	-0.018181729	Eh

Report data

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