Fosthiazate_CONF194_gas

Title:	Fosthiazate_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383365
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_CONF194_gas
S	1.548942	0.232574	0.793642
S	-3.489829	0.458438	0.597746
P	0.405099	-0.701858	-0.661236
O	0.337146	-2.210679	-0.162788
O	0.840608	-0.442950	-2.049550
O	-1.392344	-0.647152	1.779553
N	-1.221517	-0.224590	-0.469456
C	-1.903884	0.508216	-1.527139
C	2.094664	1.757901	-0.095499
C	-3.388951	0.411227	-1.210622
C	1.617513	2.988061	0.667770
C	-1.855304	-0.243831	0.755013
C	3.605878	1.711507	-0.246842
C	0.107129	3.134855	0.739587
C	1.321050	-3.181562	-0.554157
C	2.531443	-3.180915	0.352297
H	-1.675678	0.075940	-2.498337
H	-1.585547	1.553878	-1.535853
H	1.638793	1.738389	-1.086782
H	-3.941312	1.243885	-1.641070
H	-3.817832	-0.521437	-1.576718
H	2.040054	2.977692	1.676589
H	2.046300	3.863472	0.169715
H	3.959219	2.609437	-0.757466
H	3.915065	0.846679	-0.830941
H	4.102464	1.663048	0.723253
H	-0.335571	3.154395	-0.258734
H	-0.349068	2.317420	1.297268
H	-0.170484	4.064578	1.235302
H	0.803743	-4.138857	-0.500954
H	1.610490	-3.017276	-1.594426
H	3.175732	-4.020930	0.090216
H	3.115121	-2.267202	0.254779
H	2.242391	-3.290054	1.396877

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	1.847974
S1	P3	2.073212
S2	C10	1.811795
S2	C12	1.785941
P3	O5	1.477876
P3	N7	1.706002
P3	O4	1.590474
O4	C15	1.436611
O6	C12	1.194438
N7	C12	1.378906
N7	C8	1.456476
C8	C10	1.521517
C8	H18	1.093080
C8	H17	1.087275
C9	C11	1.524318
C9	C13	1.519482
C9	H19	1.091257
C10	H20	1.087983
C10	H21	1.089875
C11	H22	1.093784
C11	H23	1.094651
C11	C14	1.519199
C13	H26	1.090885
C13	H24	1.091726
C13	H25	1.088437
C14	H29	1.089581
C14	H28	1.089644
C14	H27	1.092250
C15	H31	1.092211
C15	C16	1.512187
C15	H30	1.089427
C16	H33	1.088605
C16	H34	1.089316
C16	H32	1.090605

Total SCF energy

	Value	Units
Total Energy	-1772.18592777	Eh
Nuclear Repulsion	1707.32592274	Eh
Electronic Energy	-3479.51185051	Eh
One Electron Energy	-5834.34328682	Eh
Two Electron Energy	2354.83143631	Eh
Potential Energy	-3539.46873993	Eh
Kinetic Energy	1767.28281216	Eh
Virial Ratio	2.00277438
Dispersion correction	-0.017557176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63064	-15.48642	0.14422
y	8.84632	-8.43725	0.40907
z	-4.09124	3.12280	-0.96845
μ [Debye]			2.69721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18592777	Eh
Final Single Point Energy	-1772.20348494
Nuclear Repulsion	1707.32592274	Eh
Dispersion correction	-0.017557176	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License