isocarbophos_CONF75_gas

Title:	isocarbophos_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389681
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
isocarbophos_CONF75_gas
S	-0.814450	-1.090867	1.946687
P	-1.506558	-1.025043	0.165684
O	1.741091	-0.624239	-0.378477
O	-0.797642	0.003470	-0.873655
O	-3.024092	-0.515173	-0.004591
O	3.040079	0.913727	0.580874
N	-1.499682	-2.472593	-0.639391
C	2.765742	-1.622420	-0.226701
C	0.865267	1.559999	-0.072508
C	-0.429701	1.269747	-0.509167
C	1.990543	0.590856	0.087079
C	2.059060	-2.962653	-0.191783
C	3.766700	-1.519721	-1.363107
C	1.163018	2.886162	0.246007
C	-1.382724	2.273113	-0.619053
C	0.220587	3.889186	0.133432
C	-1.058258	3.579749	-0.303930
C	-4.031318	-1.056564	0.840420
H	3.278186	-1.463857	0.724689
H	1.350255	-3.002214	0.636191
H	1.536596	-3.158552	-1.130332
H	2.787078	-3.760664	-0.047510
H	4.285891	-0.563182	-1.354728
H	3.276368	-1.643071	-2.329793
H	4.518759	-2.303656	-1.266100
H	2.160898	3.118757	0.589701
H	-2.376507	2.017170	-0.959482
H	0.483278	4.907569	0.384500
H	-1.808066	4.354087	-0.397202
H	-1.753807	-2.477821	-1.616680
H	-0.731500	-3.089160	-0.429950
H	-4.133107	-2.133790	0.696230
H	-4.965768	-0.571498	0.568137
H	-3.811658	-0.858668	1.890091

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	P2	1.911889
P2	N7	1.656380
P2	O5	1.609929
P2	O4	1.625000
O3	C11	1.324924
O3	C8	1.438510
O4	C10	1.368097
O5	C18	1.421848
O6	C11	1.203995
N7	H31	1.007037
N7	H30	1.009802
C8	H19	1.092192
C8	C12	1.515534
C8	C13	1.517855
C9	C11	1.493637
C9	C14	1.396000
C9	C10	1.397090
C10	C15	1.388190
C12	H22	1.089792
C12	H20	1.090647
C12	H21	1.091888
C13	H25	1.090668
C13	H24	1.090927
C13	H23	1.088392
C14	H26	1.080736
C14	C16	1.380908
C15	H27	1.081205
C15	C17	1.382707
C16	H28	1.081270
C16	C17	1.386536
C17	H29	1.081902
C18	H33	1.087485
C18	H32	1.091589
C18	H34	1.090515

Total SCF energy

	Value	Units
Total Energy	-1524.21841256	Eh
Nuclear Repulsion	1749.12283454	Eh
Electronic Energy	-3273.34124710	Eh
One Electron Energy	-5571.62517217	Eh
Two Electron Energy	2298.28392507	Eh
Potential Energy	-3043.68754418	Eh
Kinetic Energy	1519.46913161	Eh
Virial Ratio	2.00312562
Dispersion correction	-0.017886517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37037	-6.35963	-0.98925
y	-8.60656	7.95625	-0.65031
z	-4.98509	3.83765	-1.14744
μ [Debye]			4.19060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.21841256	Eh
Final Single Point Energy	-1524.23629908
Nuclear Repulsion	1749.12283454	Eh
Dispersion correction	-0.017886517	Eh

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