Famphur_CONF49_octanol

Title:	Famphur_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383768
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_CONF49_octanol
S	-3.600636	0.013112	-0.600280
S	4.955918	-0.421304	1.023166
P	3.307474	-0.191593	0.083548
O	2.034919	-0.346450	1.070231
O	-3.714010	1.010340	-1.654434
O	-4.078421	-1.338285	-0.871032
O	3.099625	1.190582	-0.685852
O	2.926991	-1.238192	-1.050938
N	-4.308163	0.660445	0.755550
C	-1.907041	-0.101498	-0.097869
C	-1.201394	1.068200	0.155043
C	-1.301597	-1.343556	0.008803
C	0.732201	-0.253508	0.637047
C	0.127878	0.992167	0.528390
C	0.032567	-1.419259	0.375130
C	-4.366091	-0.252850	1.890146
C	-5.551608	1.390525	0.525028
C	3.549359	2.429859	-0.126988
C	3.782829	-1.432035	-2.184098
H	-1.675644	2.037492	0.073958
H	-1.852147	-2.252815	-0.188696
H	0.679956	1.895156	0.753007
H	0.517211	-2.381518	0.472511
H	-4.603870	0.329538	2.778650
H	-3.399296	-0.724086	2.064916
H	-5.122692	-1.033325	1.774345
H	-5.817116	1.881410	1.459927
H	-6.383886	0.744846	0.230845
H	-5.415947	2.165094	-0.224788
H	3.323218	3.201193	-0.858853
H	4.624013	2.409087	0.055296
H	3.030961	2.659018	0.804891
H	4.809939	-1.628478	-1.873826
H	3.761598	-0.563632	-2.842364
H	3.401527	-2.297209	-2.719736

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	C10	1.770259
S1	O6	1.458718
S1	O5	1.455527
S1	N9	1.660695
S2	P3	1.911287
P3	O7	1.595489
P3	O8	1.589715
P3	O4	1.617690
O4	C13	1.375994
O7	C18	1.431921
O8	C19	1.433208
N9	C17	1.460244
N9	C16	1.457660
C10	C12	1.385875
C10	C11	1.389279
C11	H20	1.082134
C11	C14	1.382799
C12	C15	1.385612
C12	H21	1.081140
C13	C15	1.384581
C13	C14	1.388783
C14	H22	1.081958
C15	H23	1.081806
C16	H24	1.088648
C16	H25	1.089633
C16	H26	1.093159
C17	H28	1.093678
C17	H27	1.088806
C17	H29	1.086547
C18	H31	1.090202
C18	H30	1.087070
C18	H32	1.090710
C19	H33	1.090786
C19	H34	1.089903
C19	H35	1.086658

Solvation input


CPCM Dielectric	-0.03375306Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1959.51930975	Eh
Nuclear Repulsion	2002.23919094	Eh
Electronic Energy	-3961.75850069	Eh
One Electron Energy	-6677.26056936	Eh
Two Electron Energy	2715.50206867	Eh
Potential Energy	-3913.17044432	Eh
Kinetic Energy	1953.65113457	Eh
Virial Ratio	2.00300370
Dispersion correction	-0.017492723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.78663	12.79261	0.00598
y	6.30118	-5.06669	1.23449
z	1.60912	-0.71643	0.89269
μ [Debye]			3.87230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.51930975	Eh
Final Single Point Energy	-1959.53680247
CPCM Dielectric	-0.03375306	Eh
Nuclear Repulsion	2002.23919094	Eh
Dispersion correction	-0.017492723	Eh

Report data

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