Famphur_CONF10_gas

Title:	Famphur_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383798
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_CONF10_gas
S	-3.738170	0.351997	-0.538698
S	4.881485	0.757933	0.958552
P	3.322114	0.109351	0.082899
O	1.978202	0.390409	0.934622
O	-4.307500	1.583891	-0.037135
O	-3.862246	-0.039836	-1.926162
O	2.918559	0.719257	-1.330762
O	3.290802	-1.462274	-0.246107
N	-4.391668	-0.880342	0.368114
C	-2.009147	0.362078	-0.131540
C	-1.134649	-0.473204	-0.812069
C	-1.540559	1.192845	0.877662
C	0.675544	0.342440	0.524690
C	0.209455	-0.496337	-0.480094
C	-0.196875	1.183255	1.203023
C	-4.056861	-2.233991	-0.028599
C	-4.446786	-0.669628	1.802602
C	3.895268	0.932415	-2.345330
C	3.776677	-2.417019	0.691530
H	-1.491091	-1.096390	-1.620864
H	-2.213391	1.865909	1.390919
H	0.872447	-1.159745	-1.015180
H	0.186749	1.835725	1.975554
H	-4.145823	-2.348284	-1.104938
H	-4.772991	-2.911347	0.436019
H	-3.050715	-2.537526	0.285773
H	-3.474507	-0.800813	2.292909
H	-5.140126	-1.395415	2.226691
H	-4.828814	0.321857	2.028483
H	4.781453	1.422941	-1.940778
H	3.436373	1.574566	-3.092190
H	4.185060	-0.010520	-2.810146
H	3.111860	-2.497595	1.553054
H	4.777143	-2.155069	1.037089
H	3.809168	-3.374592	0.177609

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	O5	1.446812
S1	C10	1.776345
S1	O6	1.447061
S1	N9	1.663739
S2	P3	1.902384
P3	O7	1.591628
P3	O4	1.615712
P3	O8	1.605998
O4	C13	1.366478
O7	C18	1.424340
O8	C19	1.423649
N9	C17	1.450929
N9	C16	1.449773
C10	C11	1.387646
C10	C12	1.388610
C11	H20	1.081462
C11	C14	1.384687
C12	C15	1.382548
C12	H21	1.081273
C13	C15	1.388604
C13	C14	1.389380
C14	H22	1.079808
C15	H23	1.081521
C16	H26	1.096947
C16	H24	1.086040
C16	H25	1.089735
C17	H29	1.086283
C17	H27	1.096785
C17	H28	1.089651
C18	H30	1.090689
C18	H31	1.086620
C18	H32	1.090486
C19	H35	1.087252
C19	H34	1.090395
C19	H33	1.091191

Total SCF energy

	Value	Units
Total Energy	-1959.49794935	Eh
Nuclear Repulsion	2002.97181703	Eh
Electronic Energy	-3962.46976637	Eh
One Electron Energy	-6678.05460702	Eh
Two Electron Energy	2715.58484064	Eh
Potential Energy	-3913.20000029	Eh
Kinetic Energy	1953.70205094	Eh
Virial Ratio	2.00296662
Dispersion correction	-0.017501349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.44832	8.35258	0.90425
y	-12.77958	10.93815	-1.84143
z	1.71645	-1.25295	0.46350
μ [Debye]			5.34587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.49794935	Eh
Final Single Point Energy	-1959.51545069
Nuclear Repulsion	2002.97181703	Eh
Dispersion correction	-0.017501349	Eh

Report data

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