Famphur_CONF8_gas

Title:	Famphur_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383783
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_CONF8_gas
S	-3.636569	0.306271	-0.733619
S	4.884905	0.661566	1.025515
P	3.338658	-0.134928	0.253975
O	1.982902	0.198387	1.072624
O	-4.129203	1.651552	-0.529579
O	-3.727964	-0.354025	-2.017728
O	3.004224	0.234362	-1.265980
O	3.270957	-1.728423	0.194825
N	-4.417547	-0.668706	0.365372
C	-1.931832	0.278794	-0.235843
C	-1.086847	-0.708370	-0.722543
C	-1.458842	1.224502	0.664170
C	0.702958	0.183782	0.593570
C	0.231941	-0.765898	-0.304371
C	-0.139770	1.177078	1.076514
C	-4.154299	-2.092847	0.275557
C	-4.523503	-0.165098	1.722003
C	3.098499	1.569095	-1.752704
C	4.410536	-2.491351	-0.191755
H	-1.446279	-1.428932	-1.444382
H	-2.106583	2.012141	1.023899
H	0.872706	-1.549987	-0.680041
H	0.246587	1.912382	1.769468
H	-3.182852	-2.375972	0.698693
H	-4.207354	-2.426832	-0.756466
H	-4.929829	-2.617321	0.832991
H	-3.589909	-0.263767	2.288859
H	-5.293507	-0.737707	2.238126
H	-4.833090	0.875879	1.719904
H	2.232995	2.157455	-1.444267
H	3.115466	1.509118	-2.837933
H	4.010058	2.054114	-1.401049
H	4.605574	-2.390629	-1.260132
H	4.183159	-3.529986	0.033854
H	5.295346	-2.183782	0.366233

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	O6	1.446817
S1	C10	1.776137
S1	O5	1.447101
S1	N9	1.663817
S2	P3	1.902776
P3	O8	1.596029
P3	O7	1.599526
P3	O4	1.618444
O4	C13	1.366734
O7	C18	1.423833
O8	C19	1.424831
N9	C16	1.451049
N9	C17	1.450964
C10	C12	1.388563
C10	C11	1.387577
C11	H20	1.081412
C11	C14	1.384695
C12	C15	1.382833
C12	H21	1.081364
C13	C15	1.389267
C13	C14	1.389261
C14	H22	1.080048
C15	H23	1.081725
C16	H25	1.086017
C16	H26	1.089611
C16	H24	1.096774
C17	H27	1.096658
C17	H29	1.086039
C17	H28	1.089573
C18	H31	1.087018
C18	H30	1.091054
C18	H32	1.090800
C19	H34	1.086905
C19	H33	1.090694
C19	H35	1.090338

Total SCF energy

	Value	Units
Total Energy	-1959.49833182	Eh
Nuclear Repulsion	2009.78552469	Eh
Electronic Energy	-3969.28385652	Eh
One Electron Energy	-6691.59375973	Eh
Two Electron Energy	2722.30990321	Eh
Potential Energy	-3913.20105245	Eh
Kinetic Energy	1953.70272062	Eh
Virial Ratio	2.00296648
Dispersion correction	-0.017926004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.82497	9.45754	0.63257
y	-7.77253	6.56288	-1.20966
z	0.96762	-0.51558	0.45204
μ [Debye]			3.65503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.49833182	Eh
Final Single Point Energy	-1959.51625783
Nuclear Repulsion	2009.78552469	Eh
Dispersion correction	-0.017926004	Eh

Report data

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