Famphur_CONF28_gas

Title:	Famphur_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383789
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Famphur_CONF28_gas
S	-3.708024	0.067796	-0.255544
S	3.060831	-1.341737	1.353045
P	3.205975	-0.111177	-0.100962
O	2.087760	-0.227826	-1.265123
O	-4.247351	1.100023	-1.117386
O	-4.237497	-1.282843	-0.302846
O	3.105357	1.443670	0.235412
O	4.536158	-0.174639	-0.975465
N	-3.758441	0.679896	1.302965
C	-1.955838	-0.030815	-0.515179
C	-1.249955	1.136356	-0.772518
C	-1.321291	-1.262379	-0.500780
C	0.746657	-0.162895	-0.982214
C	0.110598	1.071270	-1.005414
C	0.045060	-1.328453	-0.724851
C	-4.967658	1.418223	1.637476
C	-3.340721	-0.257876	2.330900
C	3.730818	1.994435	1.389040
C	5.155828	-1.414096	-1.301858
H	-1.759533	2.089629	-0.798865
H	-1.886340	-2.166419	-0.320315
H	0.677306	1.966638	-1.219457
H	0.561185	-2.278171	-0.709648
H	-5.838279	0.772489	1.790987
H	-5.198644	2.142361	0.862135
H	-4.779553	1.963401	2.561916
H	-4.056587	-1.068802	2.493173
H	-3.221368	0.293232	3.262960
H	-2.370378	-0.689979	2.089216
H	3.328474	2.996082	1.516221
H	4.810760	2.058139	1.251988
H	3.514445	1.400402	2.277606
H	4.605731	-1.927314	-2.091235
H	5.224668	-2.064915	-0.429515
H	6.155464	-1.181298	-1.659257

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	C10	1.774060
S1	O6	1.451484
S1	N9	1.675159
S1	O5	1.448840
S2	P3	1.910361
P3	O7	1.593995
P3	O8	1.593163
P3	O4	1.618420
O4	C13	1.372156
O7	C18	1.423166
O8	C19	1.423649
N9	C16	1.455758
N9	C17	1.452776
C10	C12	1.385499
C10	C11	1.388086
C11	H20	1.081246
C11	C14	1.381876
C12	C15	1.386178
C12	H21	1.081266
C13	C15	1.384558
C13	C14	1.388623
C14	H22	1.081044
C15	H23	1.081009
C16	H26	1.089583
C16	H24	1.094769
C16	H25	1.085764
C17	H28	1.089358
C17	H29	1.089353
C17	H27	1.093800
C18	H31	1.090466
C18	H32	1.090524
C18	H30	1.086900
C19	H35	1.086831
C19	H33	1.090466
C19	H34	1.090544

Total SCF energy

	Value	Units
Total Energy	-1959.49776058	Eh
Nuclear Repulsion	2009.02707892	Eh
Electronic Energy	-3968.52483950	Eh
One Electron Energy	-6690.61119477	Eh
Two Electron Energy	2722.08635527	Eh
Potential Energy	-3913.21817809	Eh
Kinetic Energy	1953.72041752	Eh
Virial Ratio	2.00295710
Dispersion correction	-0.017035481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45713	5.16571	1.70858
y	4.30979	-3.65845	0.65134
z	10.17161	-9.18457	0.98704
μ [Debye]			5.28165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.49776058	Eh
Final Single Point Energy	-1959.51479606
Nuclear Repulsion	2009.02707892	Eh
Dispersion correction	-0.017035481	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License