Fosthiazate_CONF533_gas

Title:	Fosthiazate_CONF533_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383328
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_CONF533_gas
S	1.695486	0.442281	1.050418
S	-3.296433	-0.043437	0.623132
P	0.787721	-0.672203	-0.429445
O	1.040140	-2.118906	0.179747
O	1.202887	-0.395561	-1.820599
O	-1.171836	-1.016029	1.870341
N	-0.908797	-0.427500	-0.332706
C	-1.709618	-0.079933	-1.497888
C	2.089262	1.974051	0.101261
C	-2.897829	0.713538	-0.974264
C	0.837474	2.810904	-0.140196
C	-1.607586	-0.581564	0.846325
C	3.149029	2.699203	0.919081
C	1.105796	4.077558	-0.943343
C	0.441023	-3.287605	-0.391882
C	1.294012	-3.861864	-1.500425
H	-2.051563	-0.985484	-2.006064
H	-1.120743	0.498528	-2.205659
H	2.514872	1.658028	-0.852621
H	-2.647945	1.764926	-0.828680
H	-3.750822	0.646365	-1.646193
H	0.104298	2.206967	-0.679039
H	0.381865	3.059836	0.821830
H	2.759674	3.010553	1.889845
H	3.487666	3.591844	0.393572
H	4.020269	2.068052	1.088892
H	1.591129	3.849631	-1.893597
H	0.172364	4.593663	-1.167640
H	1.739140	4.782312	-0.405297
H	0.337457	-3.991848	0.432496
H	-0.568639	-3.065731	-0.752242
H	2.299846	-4.081887	-1.144568
H	0.853208	-4.793246	-1.857501
H	1.371174	-3.175503	-2.342319

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	1.844526
S1	P3	2.063033
S2	C10	1.812062
S2	C12	1.786505
P3	N7	1.716803
P3	O4	1.589899
P3	O5	1.477905
O4	C15	1.432326
O6	C12	1.194674
N7	C8	1.455942
N7	C12	1.379187
C8	H18	1.087350
C8	C10	1.521717
C8	H17	1.093248
C9	C11	1.524991
C9	C13	1.522426
C9	H19	1.091286
C10	H20	1.090437
C10	H21	1.087933
C11	C14	1.523632
C11	H22	1.092080
C11	H23	1.093179
C13	H25	1.089790
C13	H26	1.089149
C13	H24	1.091292
C14	H27	1.091092
C14	H29	1.089631
C14	H28	1.089940
C15	H31	1.094762
C15	H30	1.089166
C15	C16	1.512029
C16	H32	1.089379
C16	H34	1.088959
C16	H33	1.090543

Total SCF energy

	Value	Units
Total Energy	-1772.18629496	Eh
Nuclear Repulsion	1697.62843076	Eh
Electronic Energy	-3469.81472572	Eh
One Electron Energy	-5814.68204117	Eh
Two Electron Energy	2344.86731545	Eh
Potential Energy	-3539.46076341	Eh
Kinetic Energy	1767.27446845	Eh
Virial Ratio	2.00277932
Dispersion correction	-0.017305481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.92223	-9.40673	-0.48450
y	11.74293	-11.20090	0.54203
z	-11.05056	9.90814	-1.14242
μ [Debye]			3.44192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18629496	Eh
Final Single Point Energy	-1772.20360044
Nuclear Repulsion	1697.62843076	Eh
Dispersion correction	-0.017305481	Eh

Report data

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