Famphur_CONF39_water

Title:	Famphur_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383752
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_CONF39_water
S	-3.679842	-0.673131	-0.049630
S	3.294485	-0.872147	1.868541
P	3.290841	-0.120929	0.109533
O	2.010410	0.817618	-0.255334
O	-4.056669	-1.249874	-1.331372
O	-3.961464	-1.417955	1.167544
O	4.456278	0.883911	-0.286182
O	3.363417	-1.222936	-1.025480
N	-4.460617	0.785694	0.070512
C	-1.946419	-0.314543	-0.095265
C	-1.265695	-0.065724	1.091569
C	-1.302589	-0.221625	-1.322238
C	0.706788	0.392204	-0.179114
C	0.069152	0.298548	1.049625
C	0.037547	0.121386	-1.362257
C	-4.338630	1.642751	-1.106130
C	-4.234706	1.518397	1.313590
C	4.804124	2.001385	0.542470
C	3.538834	-0.910935	-2.418697
H	-1.758247	-0.148274	2.051004
H	-1.826360	-0.419184	-2.246863
H	0.602264	0.516009	1.964506
H	0.554997	0.193042	-2.309813
H	-5.047100	2.460548	-0.991910
H	-4.600921	1.106384	-2.012781
H	-3.338628	2.072675	-1.215698
H	-3.241649	1.974681	1.362142
H	-4.381046	0.880582	2.180286
H	-4.972953	2.316219	1.365465
H	4.870304	1.709042	1.590647
H	4.074366	2.802399	0.431889
H	5.776901	2.349814	0.207217
H	3.174725	-1.770095	-2.975086
H	4.594460	-0.760133	-2.637595
H	2.973379	-0.029582	-2.718796

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	N9	1.658980
S1	O6	1.454506
S1	C10	1.770713
S1	O5	1.455161
S2	P3	1.912708
P3	O8	1.583648
P3	O7	1.588879
P3	O4	1.628957
O4	C13	1.373396
O7	C18	1.434019
O8	C19	1.438461
N9	C17	1.460525
N9	C16	1.460792
C10	C12	1.388745
C10	C11	1.390637
C11	H20	1.081636
C11	C14	1.384294
C12	C15	1.383916
C12	H21	1.080878
C13	C15	1.386021
C13	C14	1.387498
C14	H22	1.080974
C15	H23	1.082013
C16	H26	1.094004
C16	H24	1.088011
C16	H25	1.085588
C17	H28	1.085995
C17	H27	1.093945
C17	H29	1.088219
C18	H31	1.089219
C18	H30	1.090192
C18	H32	1.086321
C19	H34	1.088579
C19	H35	1.089303
C19	H33	1.086416

Solvation input


CPCM Dielectric	-0.04419466Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1959.51870621	Eh
Nuclear Repulsion	2011.84687292	Eh
Electronic Energy	-3971.36557913	Eh
One Electron Energy	-6696.23719837	Eh
Two Electron Energy	2724.87161924	Eh
Potential Energy	-3913.17039278	Eh
Kinetic Energy	1953.65168657	Eh
Virial Ratio	2.00300310
Dispersion correction	-0.018177475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58878	7.29010	1.70131
y	14.79826	-10.83467	3.96359
z	-5.72536	4.13104	-1.59432
μ [Debye]			11.68851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.51870621	Eh
Final Single Point Energy	-1959.53688369
CPCM Dielectric	-0.04419466	Eh
Nuclear Repulsion	2011.84687292	Eh
Dispersion correction	-0.018177475	Eh

Report data

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