EPN_CONF40_octanol

Title:	EPN_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384345
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_CONF40_octanol
S	1.078883	1.329011	-1.739783
P	1.468551	0.391911	-0.102533
O	0.302673	-0.633663	0.417543
O	1.776616	1.315366	1.166398
O	-5.837823	0.176296	0.906111
O	-5.693642	-0.201583	-1.187235
N	-5.200202	-0.067570	-0.091725
C	2.855350	-0.741419	-0.109023
C	-1.040394	-0.455970	0.263982
C	2.680398	-2.079056	-0.458573
C	4.134597	-0.251111	0.147572
C	1.440833	2.715653	1.241978
C	3.778274	-2.922564	-0.528454
C	5.227431	-1.100121	0.070931
C	-1.640434	-0.650996	-0.972945
C	-1.795754	-0.140162	1.384621
C	5.050515	-2.436122	-0.262035
C	-3.760305	-0.201856	0.032034
C	-3.011558	-0.521239	-1.091236
C	-3.167265	-0.014843	1.272017
C	-0.008593	2.943918	1.583556
H	1.697074	-2.474939	-0.674999
H	4.289452	0.788063	0.408162
H	2.091721	3.114263	2.018991
H	1.702548	3.203199	0.301340
H	3.637106	-3.962927	-0.790362
H	6.218408	-0.716762	0.275100
H	-1.047281	-0.916948	-1.835908
H	-1.314101	-0.001397	2.342740
H	5.905019	-3.098075	-0.316157
H	-3.477367	-0.675691	-2.053455
H	-3.752299	0.228594	2.146567
H	-0.285487	2.454656	2.516998
H	-0.177485	4.014798	1.708326
H	-0.673907	2.596905	0.792377

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	1.926288
P2	O3	1.637545
P2	O4	1.599331
P2	C8	1.791003
O3	C9	1.363446
O4	C12	1.441966
O5	N7	1.209011
O6	N7	1.208960
N7	C18	1.451431
C8	C10	1.393580
C8	C11	1.393813
C9	C15	1.388550
C9	C16	1.387853
C10	H22	1.081892
C10	C13	1.386261
C11	H23	1.082483
C11	C14	1.385993
C12	H24	1.089171
C12	H25	1.091327
C12	C21	1.506525
C13	H26	1.082072
C13	C17	1.387877
C14	H27	1.081982
C14	C17	1.388187
C15	C19	1.382321
C15	H28	1.080401
C16	C20	1.381820
C16	H29	1.081313
C17	H30	1.082261
C18	C19	1.387214
C18	C20	1.387166
C19	H31	1.080138
C20	H32	1.079983
C21	H34	1.091273
C21	H35	1.090424
C21	H33	1.089661

Solvation input


CPCM Dielectric	-0.02532167Eh
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	-1637.21789816	Eh
Nuclear Repulsion	1952.51999559	Eh
Electronic Energy	-3589.73789374	Eh
One Electron Energy	-6126.55925821	Eh
Two Electron Energy	2536.82136446	Eh
Potential Energy	-3269.32027085	Eh
Kinetic Energy	1632.10237270	Eh
Virial Ratio	2.00313432
Dispersion correction	-0.017741463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.38660	-9.56775	2.81885
y	3.94767	-4.30925	-0.36158
z	6.63754	-5.30813	1.32941
μ [Debye]			7.97493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21789816	Eh
Final Single Point Energy	-1637.23563962
CPCM Dielectric	-0.02532167	Eh
Nuclear Repulsion	1952.51999559	Eh
Dispersion correction	-0.017741463	Eh

Report data

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