Fosthiazate_CONF77_gas

Title:	Fosthiazate_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383320
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_CONF77_gas
S	1.268261	0.388184	1.019998
S	-3.762008	0.520385	0.753554
P	0.160192	-0.566171	-0.457494
O	0.071748	-2.072187	0.048593
O	0.632443	-0.310334	-1.833736
O	-1.638053	-0.508353	1.957914
N	-1.474056	-0.118099	-0.297323
C	-2.158857	0.606966	-1.357515
C	2.147218	1.670083	0.026132
C	-3.644292	0.475163	-1.054540
C	1.220302	2.792981	-0.429740
C	-2.110395	-0.132835	0.926723
C	3.301127	2.154546	0.893229
C	0.493217	3.538212	0.678513
C	1.255739	-2.845276	0.286316
C	0.878027	-4.305850	0.266034
H	-1.911818	0.184514	-2.328393
H	-1.861989	1.659474	-1.356969
H	2.545901	1.167357	-0.854787
H	-4.213762	1.293734	-1.489327
H	-4.046523	-0.468079	-1.423136
H	1.831410	3.496200	-1.005325
H	0.500987	2.384237	-1.142410
H	3.863136	2.919651	0.355728
H	3.986541	1.343025	1.132778
H	2.960465	2.591386	1.831563
H	-0.130303	2.868473	1.271050
H	1.183272	4.037562	1.359192
H	-0.154102	4.307712	0.258038
H	2.007337	-2.632581	-0.478803
H	1.674852	-2.562505	1.253777
H	1.758010	-4.912727	0.477843
H	0.125455	-4.529285	1.020588
H	0.490791	-4.601727	-0.707681

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	1.844885
S1	P3	2.078844
S2	C10	1.812486
S2	C12	1.784519
P3	O4	1.591236
P3	N7	1.702113
P3	O5	1.477334
O4	C15	1.433881
O6	C12	1.194770
N7	C12	1.379650
N7	C8	1.455568
C8	H17	1.087243
C8	H18	1.093574
C8	C10	1.521737
C9	C11	1.525743
C9	C13	1.522520
C9	H19	1.089816
C10	H20	1.087839
C10	H21	1.089660
C11	H23	1.091963
C11	H22	1.095111
C11	C14	1.520607
C13	H25	1.088918
C13	H24	1.090939
C13	H26	1.089656
C14	H29	1.089932
C14	H27	1.090150
C14	H28	1.090344
C15	H31	1.091602
C15	H30	1.093410
C15	C16	1.508759
C16	H32	1.089740
C16	H33	1.088871
C16	H34	1.088860

Total SCF energy

	Value	Units
Total Energy	-1772.18804334	Eh
Nuclear Repulsion	1696.37607268	Eh
Electronic Energy	-3468.56411602	Eh
One Electron Energy	-5812.41283965	Eh
Two Electron Energy	2343.84872363	Eh
Potential Energy	-3539.47192088	Eh
Kinetic Energy	1767.28387754	Eh
Virial Ratio	2.00277497
Dispersion correction	-0.016613178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.55945	-14.34291	0.21654
y	7.33752	-6.99050	0.34702
z	-3.73999	2.92749	-0.81250
μ [Debye]			2.31215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18804334	Eh
Final Single Point Energy	-1772.20465652
Nuclear Repulsion	1696.37607268	Eh
Dispersion correction	-0.016613178	Eh

Report data

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