EPN_CONF24_octanol

Title:	EPN_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384350
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_CONF24_octanol
S	1.159612	2.270482	-1.643750
P	1.257470	1.369408	0.054396
O	-0.131356	1.322853	0.922990
O	2.098129	2.091912	1.205895
O	-4.787825	-2.745853	0.280176
O	-5.180133	-1.486157	-1.395255
N	-4.529474	-1.798970	-0.425677
C	1.803402	-0.342793	0.002476
C	-1.194340	0.548840	0.554039
C	1.941470	-1.003480	-1.213737
C	2.093292	-1.008660	1.195359
C	3.300526	2.832099	0.919315
C	2.373417	-2.321499	-1.240518
C	2.524007	-2.324586	1.160938
C	-1.979299	0.898122	-0.537205
C	-1.496617	-0.565936	1.325295
C	2.666115	-2.980814	-0.055668
C	-3.372340	-0.989845	-0.088394
C	-3.075316	0.121528	-0.863338
C	-2.597088	-1.339165	1.008299
C	4.457803	1.945446	0.529360
H	1.719301	-0.488666	-2.139759
H	1.993617	-0.508312	2.150407
H	3.093618	3.570016	0.141488
H	3.517438	3.370286	1.840732
H	2.482883	-2.831409	-2.188613
H	2.752665	-2.838681	2.085316
H	-1.749853	1.777759	-1.121958
H	-0.880962	-0.821425	2.177260
H	3.005103	-4.008544	-0.078194
H	-3.686024	0.396415	-1.710969
H	-2.832402	-2.202235	1.614016
H	4.290832	1.443322	-0.424790
H	5.351039	2.562015	0.419678
H	4.664539	1.190787	1.288658

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	1.924892
P2	C8	1.797879
P2	O3	1.638737
P2	O4	1.598333
O3	C9	1.365707
O4	C12	1.440751
O5	N7	1.208950
O6	N7	1.208839
N7	C18	1.451689
C8	C11	1.396562
C8	C10	1.390951
C9	C15	1.388874
C9	C16	1.388860
C10	C13	1.387253
C10	H22	1.082548
C11	H23	1.082774
C11	C14	1.385049
C12	H25	1.088901
C12	C21	1.509142
C12	H24	1.091947
C13	C17	1.387169
C13	H26	1.082070
C14	C17	1.389590
C14	H27	1.082152
C15	H28	1.080899
C15	C19	1.382286
C16	C20	1.381813
C16	H29	1.081735
C17	H30	1.082427
C18	C20	1.387723
C18	C19	1.387051
C19	H31	1.080280
C20	H32	1.080350
C21	H34	1.090898
C21	H33	1.091059
C21	H35	1.090313

Solvation input


CPCM Dielectric	-0.02418025Eh
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	-1637.21776546	Eh
Nuclear Repulsion	1979.08289352	Eh
Electronic Energy	-3616.30065899	Eh
One Electron Energy	-6179.74301639	Eh
Two Electron Energy	2563.44235740	Eh
Potential Energy	-3269.31575732	Eh
Kinetic Energy	1632.09799186	Eh
Virial Ratio	2.00313693
Dispersion correction	-0.018176862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.03061	-18.05540	2.97521
y	-0.70394	0.39408	-0.30987
z	3.97708	-2.66440	1.31267
μ [Debye]			8.30317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21776546	Eh
Final Single Point Energy	-1637.23594233
CPCM Dielectric	-0.02418025	Eh
Nuclear Repulsion	1979.08289352	Eh
Dispersion correction	-0.018176862	Eh

Report data

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