EPN_CONF61_octanol

Title:	EPN_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384336
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF61_octanol
S	3.047140	1.825785	-1.557290
P	1.722825	1.056195	-0.397898
O	0.240979	1.226543	-1.093430
O	1.566551	1.696297	1.058671
O	-4.557889	-2.544651	0.117173
O	-4.984472	-0.964236	1.484179
N	-4.304600	-1.478161	0.626808
C	1.843832	-0.697444	-0.031130
C	-0.867313	0.559906	-0.649363
C	2.492967	-1.524705	-0.943758
C	1.241428	-1.246390	1.101449
C	1.923282	3.059373	1.364382
C	2.535433	-2.893848	-0.729074
C	1.286126	-2.616138	1.307173
C	-1.207327	-0.648721	-1.244418
C	-1.650220	1.104830	0.359155
C	1.929424	-3.440100	0.393257
C	-3.115329	-0.773315	0.183381
C	-2.339032	-1.322407	-0.827988
C	-2.785433	0.435886	0.777619
C	0.930103	4.062217	0.833068
H	2.968312	-1.102981	-1.820581
H	0.732608	-0.621839	1.823596
H	1.966740	3.095159	2.451880
H	2.925751	3.260360	0.981574
H	3.043259	-3.532518	-1.439723
H	0.816454	-3.039690	2.185120
H	-0.590557	-1.060072	-2.032399
H	-1.389385	2.053517	0.806936
H	1.961046	-4.509271	0.558790
H	-2.600749	-2.261801	-1.292972
H	-3.395514	0.864215	1.559569
H	1.235998	5.059307	1.152723
H	0.889995	4.066185	-0.256521
H	-0.072730	3.885003	1.221539

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	P2	1.921007
P2	C8	1.795665
P2	O4	1.598670
P2	O3	1.645798
O3	C9	1.367447
O4	C12	1.441767
O5	N7	1.208836
O6	N7	1.208896
N7	C18	1.451827
C8	C10	1.392346
C8	C11	1.395338
C9	C15	1.389417
C9	C16	1.388162
C10	H22	1.082877
C10	C13	1.386523
C11	C14	1.385832
C11	H23	1.081877
C12	H24	1.088954
C12	H25	1.091733
C12	C21	1.508110
C13	C17	1.387539
C13	H26	1.082039
C14	C17	1.388520
C14	H27	1.082025
C15	C19	1.381312
C15	H28	1.081910
C16	H29	1.080995
C16	C20	1.382500
C17	H30	1.082371
C18	C19	1.388167
C18	C20	1.387126
C19	H31	1.080355
C20	H32	1.080329
C21	H34	1.090334
C21	H33	1.090843
C21	H35	1.089949

Solvation input


CPCM Dielectric	-0.02603766Eh
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	-1637.21720604	Eh
Nuclear Repulsion	1999.43670838	Eh
Electronic Energy	-3636.65391442	Eh
One Electron Energy	-6220.01711231	Eh
Two Electron Energy	2583.36319789	Eh
Potential Energy	-3269.31031271	Eh
Kinetic Energy	1632.09310668	Eh
Virial Ratio	2.00313959
Dispersion correction	-0.019191672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.11675	-5.20543	0.91132
y	4.91287	-4.81845	0.09442
z	5.95120	-5.01267	0.93853
μ [Debye]			3.33379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21720604	Eh
Final Single Point Energy	-1637.23639771
CPCM Dielectric	-0.02603766	Eh
Nuclear Repulsion	1999.43670838	Eh
Dispersion correction	-0.019191672	Eh

Report data

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