Fosthiazate_CONF441_gas

Title:	Fosthiazate_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383338
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_CONF441_gas
S	1.436586	0.293037	0.892580
S	-3.582268	-0.168891	0.821523
P	0.375708	-0.570054	-0.667397
O	0.501710	-2.135110	-0.397036
O	0.738528	-0.066386	-2.007538
O	-1.302623	-1.121171	1.782083
N	-1.280205	-0.327974	-0.370141
C	-2.200201	0.056243	-1.430629
C	2.056246	1.823364	0.069109
C	-3.372319	0.734629	-0.736659
C	0.934027	2.843860	-0.088489
C	-1.857599	-0.630609	0.845057
C	3.209349	2.320256	0.929410
C	1.374387	4.113760	-0.807117
C	1.774815	-2.792374	-0.436543
C	1.537293	-4.282169	-0.396621
H	-2.537863	-0.827689	-1.977130
H	-1.709405	0.724087	-2.134966
H	2.428729	1.530592	-0.913366
H	-3.162411	1.783029	-0.524532
H	-4.279831	0.671148	-1.332882
H	0.119559	2.389815	-0.656425
H	0.527841	3.085848	0.897274
H	3.668862	3.197801	0.474640
H	3.984685	1.562397	1.033552
H	2.871488	2.600806	1.928107
H	2.109708	4.680543	-0.236222
H	1.809009	3.886215	-1.781580
H	0.522089	4.772081	-0.974351
H	2.311713	-2.510394	-1.346154
H	2.373323	-2.471187	0.419275
H	2.494183	-4.803903	-0.411081
H	1.007946	-4.572678	0.509936
H	0.958978	-4.615431	-1.257424

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	1.844989
S1	P3	2.074588
S2	C12	1.785559
S2	C10	1.813383
P3	N7	1.699709
P3	O4	1.593227
P3	O5	1.476922
O4	C15	1.433301
O6	C12	1.194432
N7	C8	1.455558
N7	C12	1.379013
C8	H18	1.087652
C8	C10	1.521730
C8	H17	1.092710
C9	C13	1.522060
C9	H19	1.090741
C9	C11	1.525000
C10	H21	1.087699
C10	H20	1.090047
C11	H22	1.091818
C11	H23	1.093286
C11	C14	1.524136
C13	H25	1.089193
C13	H24	1.089979
C13	H26	1.090988
C14	H28	1.090986
C14	H27	1.089890
C14	H29	1.089847
C15	C16	1.509139
C15	H30	1.093236
C15	H31	1.092610
C16	H34	1.089263
C16	H33	1.089243
C16	H32	1.089979

Total SCF energy

	Value	Units
Total Energy	-1772.18872649	Eh
Nuclear Repulsion	1680.67814263	Eh
Electronic Energy	-3452.86686912	Eh
One Electron Energy	-5780.99537545	Eh
Two Electron Energy	2328.12850633	Eh
Potential Energy	-3539.46980265	Eh
Kinetic Energy	1767.28107616	Eh
Virial Ratio	2.00277695
Dispersion correction	-0.015809388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.32805	-15.17451	0.15353
y	11.41510	-10.79486	0.62024
z	-6.45361	5.66712	-0.78649
μ [Debye]			2.57567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18872649	Eh
Final Single Point Energy	-1772.20453588
Nuclear Repulsion	1680.67814263	Eh
Dispersion correction	-0.015809388	Eh

Report data

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