Famphur_CONF11_gas

Title:	Famphur_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383797
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_CONF11_gas
S	-3.794960	-0.096044	-0.479226
S	4.874673	-0.940887	0.809868
P	3.316821	-0.228033	-0.017461
O	1.962144	-0.903292	0.540058
O	-3.958683	0.520081	-1.777800
O	-4.460842	-1.331065	-0.126729
O	3.084227	1.352470	0.122706
O	3.132040	-0.423793	-1.587328
N	-4.255942	1.039236	0.646876
C	-2.055462	-0.331776	-0.213868
C	-1.617007	-1.285105	0.696368
C	-1.139041	0.446247	-0.904604
C	0.654652	-0.654165	0.237173
C	-0.263519	-1.441459	0.923410
C	0.220085	0.292946	-0.682346
C	-4.271816	0.613588	2.032979
C	-3.775621	2.391935	0.436602
C	3.355377	2.031136	1.344519
C	4.228058	-0.243282	-2.479752
H	-2.324899	-1.920943	1.210046
H	-1.476399	1.162902	-1.640848
H	0.094105	-2.186242	1.621374
H	0.910620	0.903677	-1.243083
H	-3.271389	0.568984	2.480059
H	-4.749856	-0.356871	2.127810
H	-4.863778	1.330094	2.601847
H	-3.908911	2.686799	-0.600098
H	-2.723109	2.521872	0.716202
H	-4.373569	3.064641	1.050761
H	2.608349	1.791086	2.102606
H	3.312573	3.095804	1.128966
H	4.344826	1.775710	1.725150
H	4.486331	0.812225	-2.574190
H	3.908723	-0.621762	-3.447001
H	5.103467	-0.799024	-2.142284

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	1.446696
S1	C10	1.775342
S1	O5	1.446620
S1	N9	1.664173
S2	P3	1.902508
P3	O7	1.603663
P3	O8	1.592780
P3	O4	1.613057
O4	C13	1.365042
O7	C18	1.423705
O8	C19	1.424872
N9	C17	1.450765
N9	C16	1.450072
C10	C12	1.386457
C10	C11	1.389104
C11	C14	1.381276
C11	H20	1.081326
C12	H21	1.081416
C12	C15	1.385685
C13	C14	1.390608
C13	C15	1.389742
C14	H22	1.081550
C15	H23	1.079007
C16	H24	1.096688
C16	H26	1.089684
C16	H25	1.085958
C17	H28	1.096741
C17	H27	1.086028
C17	H29	1.089618
C18	H31	1.087112
C18	H32	1.090473
C18	H30	1.091041
C19	H35	1.090447
C19	H34	1.086643
C19	H33	1.090742

Total SCF energy

	Value	Units
Total Energy	-1959.49825037	Eh
Nuclear Repulsion	2003.96475056	Eh
Electronic Energy	-3963.46300093	Eh
One Electron Energy	-6679.94498763	Eh
Two Electron Energy	2716.48198670	Eh
Potential Energy	-3913.20499354	Eh
Kinetic Energy	1953.70674317	Eh
Virial Ratio	2.00296437
Dispersion correction	-0.017534361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.41206	7.48971	1.07765
y	13.31134	-11.57503	1.73631
z	4.95484	-4.15273	0.80210
μ [Debye]			5.58008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.49825037	Eh
Final Single Point Energy	-1959.51578473
Nuclear Repulsion	2003.96475056	Eh
Dispersion correction	-0.017534361	Eh

Report data

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