Fosthiazate_CONF122_gas

Title:	Fosthiazate_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383374
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_CONF122_gas
S	0.821224	0.494410	1.002116
S	-4.001955	-0.448414	0.434688
P	0.090625	-0.527494	-0.665144
O	0.321791	-2.073064	-0.402086
O	0.549225	0.018540	-1.957157
O	-1.753835	-1.339451	1.518793
N	-1.613126	-0.436795	-0.580435
C	-2.373185	0.426252	-1.469534
C	1.716265	1.886615	0.179051
C	-3.825492	-0.004635	-1.315109
C	1.708583	3.038501	1.182535
C	-2.267342	-0.831123	0.562961
C	3.105240	1.451854	-0.246009
C	2.277087	4.326648	0.601439
C	1.158116	-2.682600	0.584964
C	2.612375	-2.668337	0.177577
H	-2.030246	0.310318	-2.494589
H	-2.254429	1.475074	-1.182689
H	1.135930	2.170696	-0.699546
H	-4.510742	0.801978	-1.566682
H	-4.056054	-0.869668	-1.936205
H	0.682121	3.216207	1.510468
H	2.272321	2.753241	2.075650
H	3.692510	1.117828	0.610437
H	3.638217	2.276363	-0.721952
H	3.052964	0.642736	-0.971668
H	1.744614	4.621401	-0.304160
H	2.180721	5.141785	1.318190
H	3.334133	4.239186	0.352016
H	1.012424	-2.199820	1.551965
H	0.787014	-3.702940	0.672936
H	3.006710	-1.652878	0.140183
H	3.201510	-3.225317	0.906754
H	2.756015	-3.131466	-0.797966

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	P3	2.087539
S1	C9	1.848450
S2	C12	1.780955
S2	C10	1.813799
P3	N7	1.708265
P3	O4	1.584747
P3	O5	1.475725
O4	C15	1.430119
O6	C12	1.198208
N7	C8	1.453629
N7	C12	1.375081
C8	C10	1.522730
C8	H17	1.087100
C8	H18	1.093806
C9	H19	1.090607
C9	C11	1.527704
C9	C13	1.516227
C10	H20	1.087879
C10	H21	1.089588
C11	C14	1.523218
C11	H23	1.093996
C11	H22	1.092128
C13	H26	1.088111
C13	H24	1.090852
C13	H25	1.091055
C14	H28	1.089709
C14	H29	1.089591
C14	H27	1.091108
C15	C16	1.510310
C15	H31	1.089289
C15	H30	1.090593
C16	H33	1.090415
C16	H32	1.089980
C16	H34	1.089406

Total SCF energy

	Value	Units
Total Energy	-1772.18639027	Eh
Nuclear Repulsion	1682.13108257	Eh
Electronic Energy	-3454.31747284	Eh
One Electron Energy	-5783.88138269	Eh
Two Electron Energy	2329.56390985	Eh
Potential Energy	-3539.46501727	Eh
Kinetic Energy	1767.27862700	Eh
Virial Ratio	2.00277702
Dispersion correction	-0.016234641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.18336	-22.04772	0.13565
y	13.63982	-12.95026	0.68956
z	-1.21131	0.86432	-0.34699
μ [Debye]			1.99219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18639027	Eh
Final Single Point Energy	-1772.20262491
Nuclear Repulsion	1682.13108257	Eh
Dispersion correction	-0.016234641	Eh

Report data

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