EPN_CONF21_octanol

Title:	EPN_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384352
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_CONF21_octanol
S	0.997673	1.595703	-1.957609
P	1.510150	0.986057	-0.206594
O	0.284673	0.997954	0.898025
O	2.575240	1.846734	0.600066
O	-5.456055	-0.778922	-0.713607
O	-4.843228	-2.486371	0.407598
N	-4.645632	-1.386463	-0.053779
C	2.169448	-0.680756	-0.121592
C	-0.922838	0.414856	0.645400
C	3.222533	-1.011634	0.729588
C	1.581142	-1.664060	-0.916895
C	2.730726	3.271862	0.439819
C	3.686392	-2.317871	0.772078
C	2.038535	-2.970640	-0.853848
C	-1.892212	1.104222	-0.072897
C	-1.171786	-0.857641	1.144208
C	3.093738	-3.297636	-0.012739
C	-3.359797	-0.760779	0.195447
C	-3.120573	0.513235	-0.300122
C	-2.400389	-1.450910	0.922898
C	1.621072	4.054425	1.096170
H	3.693506	-0.263542	1.352728
H	0.773103	-1.412022	-1.592613
H	3.690921	3.494929	0.901713
H	2.806271	3.508754	-0.623319
H	4.514347	-2.569378	1.421983
H	1.576103	-3.730694	-1.470034
H	-1.694566	2.099585	-0.445040
H	-0.410961	-1.379328	1.709510
H	3.458100	-4.316033	0.027572
H	-3.872322	1.050295	-0.860226
H	-2.591432	-2.440898	1.311211
H	0.665317	3.921406	0.588895
H	1.503020	3.783565	2.145561
H	1.868804	5.115808	1.052234

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	1.923631
P2	C8	1.794482
P2	O4	1.589302
P2	O3	1.649884
O3	C9	1.364517
O4	C12	1.442513
O5	N7	1.208828
O6	N7	1.209012
N7	C18	1.451539
C8	C11	1.394811
C8	C10	1.393907
C9	C15	1.389555
C9	C16	1.389256
C10	C13	1.386804
C10	H22	1.081555
C11	C14	1.385761
C11	H23	1.083072
C12	H24	1.088614
C12	H25	1.091827
C12	C21	1.508156
C13	H26	1.082193
C13	C17	1.388206
C14	C17	1.388468
C14	H27	1.082225
C15	H28	1.080880
C15	C19	1.381943
C16	C20	1.382176
C16	H29	1.081933
C17	H30	1.082366
C18	C19	1.387778
C18	C20	1.387779
C19	H31	1.080406
C20	H32	1.080445
C21	H34	1.090194
C21	H35	1.090796
C21	H33	1.090179

Solvation input


CPCM Dielectric	-0.02365937Eh
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	-1637.21809463	Eh
Nuclear Repulsion	1972.37805226	Eh
Electronic Energy	-3609.59614689	Eh
One Electron Energy	-6166.38995201	Eh
Two Electron Energy	2556.79380512	Eh
Potential Energy	-3269.31150377	Eh
Kinetic Energy	1632.09340914	Eh
Virial Ratio	2.00313995
Dispersion correction	-0.017848265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.54807	-10.84720	2.70087
y	5.70344	-5.36415	0.33929
z	5.48406	-4.07811	1.40595
μ [Debye]			7.78741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21809463	Eh
Final Single Point Energy	-1637.23594289
CPCM Dielectric	-0.02365937	Eh
Nuclear Repulsion	1972.37805226	Eh
Dispersion correction	-0.017848265	Eh

Report data

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