Famphur_CONF11_octanol

Title:	Famphur_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383780
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_octanol
S	-3.790096	-0.078872	-0.474049
S	4.837329	-1.007753	0.892067
P	3.320988	-0.269048	-0.006185
O	1.953345	-0.926965	0.544829
O	-3.959996	0.520123	-1.787756
O	-4.477139	-1.319730	-0.156127
O	3.124104	1.310498	0.086250
O	3.174510	-0.526430	-1.567417
N	-4.283282	1.044871	0.635322
C	-2.057974	-0.332115	-0.215194
C	-1.628691	-1.281422	0.705202
C	-1.137042	0.440822	-0.907539
C	0.646803	-0.670429	0.238102
C	-0.276066	-1.447269	0.930501
C	0.221343	0.276275	-0.685702
C	-4.283763	0.613425	2.026863
C	-3.768797	2.395091	0.445639
C	3.361507	2.026654	1.303317
C	4.244244	-0.207233	-2.467220
H	-2.331815	-1.905651	1.239688
H	-1.457083	1.172066	-1.637254
H	0.069380	-2.187348	1.640322
H	0.908837	0.890689	-1.247786
H	-3.279139	0.561442	2.459096
H	-4.772090	-0.350470	2.138917
H	-4.859102	1.339361	2.599405
H	-3.896113	2.722978	-0.582206
H	-2.715759	2.495025	0.728295
H	-4.351789	3.064181	1.076549
H	2.672117	1.713917	2.087456
H	3.195629	3.077180	1.080972
H	4.386734	1.887654	1.644666
H	4.391527	0.870626	-2.532973
H	3.955639	-0.590789	-3.441996
H	5.174063	-0.683744	-2.155282

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	1.453558
S1	C10	1.769572
S1	O5	1.453784
S1	N9	1.654308
S2	P3	1.910977
P3	O8	1.589071
P3	O4	1.614595
P3	O7	1.594451
O4	C13	1.366362
O7	C18	1.431954
O8	C19	1.433828
N9	C17	1.457316
N9	C16	1.456891
C10	C12	1.387404
C10	C11	1.390179
C11	C14	1.381253
C11	H20	1.081536
C12	H21	1.081493
C12	C15	1.386181
C13	C14	1.390893
C13	C15	1.389489
C14	H22	1.082079
C15	H23	1.079857
C16	H24	1.094896
C16	H26	1.088946
C16	H25	1.086330
C17	H28	1.094884
C17	H27	1.086363
C17	H29	1.088857
C18	H31	1.086535
C18	H32	1.089463
C18	H30	1.089925
C19	H33	1.089860
C19	H34	1.086552
C19	H35	1.090381

Solvation input


CPCM Dielectric	-0.03405925Eh
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	-1959.52177828	Eh
Nuclear Repulsion	2001.69992406	Eh
Electronic Energy	-3961.22170234	Eh
One Electron Energy	-6675.64895986	Eh
Two Electron Energy	2714.42725752	Eh
Potential Energy	-3913.16735182	Eh
Kinetic Energy	1953.64557353	Eh
Virial Ratio	2.00300782
Dispersion correction	-0.017656050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.37691	7.77179	1.39488
y	13.80247	-11.17233	2.63014
z	4.83830	-3.61047	1.22782
μ [Debye]			8.18557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52177828	Eh
Final Single Point Energy	-1959.53943433
CPCM Dielectric	-0.03405925	Eh
Nuclear Repulsion	2001.69992406	Eh
Dispersion correction	-0.017656050	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License