Fosthiazate_CONF393_gas

Title:	Fosthiazate_CONF393_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383348
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_CONF393_gas
S	1.336560	1.262816	-1.093441
S	-3.192444	0.027064	1.082350
P	0.405705	-0.573865	-1.186886
O	1.229451	-1.454944	-0.158949
O	0.258109	-1.041931	-2.574406
O	-0.836244	-0.937985	1.739136
N	-1.153803	-0.376260	-0.481065
C	-2.241852	-0.014757	-1.385605
C	1.278011	1.693316	0.706085
C	-3.256994	0.767667	-0.567244
C	2.656471	2.195641	1.123583
C	-1.509290	-0.516914	0.841290
C	0.185790	2.720473	0.945873
C	3.738331	1.128772	1.093823
C	0.962443	-2.856443	0.025374
C	1.644082	-3.298206	1.296012
H	-2.689707	-0.917879	-1.803428
H	-1.866460	0.584112	-2.213578
H	1.060950	0.782958	1.265971
H	-3.000196	1.825470	-0.506308
H	-4.257921	0.676281	-0.984073
H	2.943001	3.048557	0.500952
H	2.559218	2.586692	2.141279
H	0.369799	3.634699	0.380280
H	0.143534	2.980245	2.005408
H	-0.795074	2.341080	0.661784
H	3.475555	0.286895	1.735788
H	3.890659	0.740208	0.087702
H	4.688007	1.531487	1.444957
H	-0.113119	-3.037947	0.087690
H	1.344403	-3.397005	-0.842719
H	1.232327	-2.776253	2.157872
H	1.491294	-4.368274	1.438656
H	2.717923	-3.116200	1.253021

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	1.851230
S1	P3	2.061218
S2	C10	1.809370
S2	C12	1.785225
P3	N7	1.723165
P3	O5	1.471762
P3	O4	1.584775
O4	C15	1.438564
O6	C12	1.198507
N7	C12	1.376509
N7	C8	1.460386
C8	H17	1.091228
C8	H18	1.088624
C8	C10	1.520663
C9	H19	1.090568
C9	C11	1.525381
C9	C13	1.518386
C10	H20	1.090232
C10	H21	1.088096
C11	C14	1.519709
C11	H23	1.094570
C11	H22	1.094182
C13	H24	1.090671
C13	H25	1.091733
C13	H26	1.089376
C14	H29	1.089660
C14	H28	1.089250
C14	H27	1.090838
C15	C16	1.508081
C15	H31	1.091644
C15	H30	1.092548
C16	H33	1.090292
C16	H32	1.088476
C16	H34	1.090004

Total SCF energy

	Value	Units
Total Energy	-1772.18671560	Eh
Nuclear Repulsion	1718.77825471	Eh
Electronic Energy	-3490.96497031	Eh
One Electron Energy	-5856.78234214	Eh
Two Electron Energy	2365.81737183	Eh
Potential Energy	-3539.44973284	Eh
Kinetic Energy	1767.26301724	Eh
Virial Ratio	2.00278606
Dispersion correction	-0.019011208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.95184	-12.48970	-0.53786
y	4.25800	-3.72721	0.53079
z	9.41637	-8.96764	0.44873
μ [Debye]			2.23388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.1867156	Eh
Final Single Point Energy	-1772.20572681
Nuclear Repulsion	1718.77825471	Eh
Dispersion correction	-0.019011208	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License