EPN_CONF10_octanol

Title:	EPN_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384363
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_CONF10_octanol
S	2.854899	2.029737	-1.602332
P	1.732372	1.080622	-0.364885
O	0.173829	1.258679	-0.851796
O	1.777758	1.565125	1.154923
O	-5.328493	-1.538788	-0.256519
O	-4.540112	-1.936833	1.684990
N	-4.455232	-1.460461	0.576524
C	1.954798	-0.692856	-0.201826
C	-0.925423	0.576589	-0.436279
C	2.582435	-1.246936	0.911447
C	1.541043	-1.514769	-1.250430
C	1.987840	2.939826	1.536963
C	2.781587	-2.618358	0.976964
C	1.737914	-2.883625	-1.173242
C	-1.073086	0.053663	0.844274
C	-1.941761	0.441236	-1.377679
C	2.358378	-3.436466	-0.060320
C	-3.240060	-0.754074	0.226782
C	-2.234938	-0.620264	1.172344
C	-3.105032	-0.222081	-1.048856
C	0.788480	3.810203	1.253051
H	2.916168	-0.624582	1.730638
H	1.062213	-1.096990	-2.127916
H	2.194652	2.898114	2.605171
H	2.879864	3.319168	1.034450
H	3.268185	-3.046408	1.843602
H	1.407831	-3.519220	-1.984253
H	-0.307451	0.166429	1.598104
H	-1.814468	0.855655	-2.369075
H	2.513021	-4.506194	-0.003046
H	-2.343213	-1.025998	2.167853
H	-3.887588	-0.321105	-1.787177
H	-0.117868	3.408343	1.707324
H	0.964104	4.798540	1.680296
H	0.617493	3.943026	0.184386

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	1.921500
P2	O4	1.595813
P2	C8	1.794794
P2	O3	1.642511
O3	C9	1.358770
O4	C12	1.442183
O5	N7	1.209413
O6	N7	1.209476
N7	C18	1.448428
C8	C11	1.395100
C8	C10	1.392950
C9	C15	1.391069
C9	C16	1.391940
C10	C13	1.387354
C10	H22	1.081562
C11	H23	1.083420
C11	C14	1.385093
C12	H24	1.088843
C12	H25	1.091845
C12	C21	1.508849
C13	H26	1.082158
C13	C17	1.387215
C14	C17	1.388958
C14	H27	1.081977
C15	H28	1.080358
C15	C19	1.382645
C16	H29	1.082041
C16	C20	1.378881
C17	H30	1.082364
C18	C20	1.388705
C18	C19	1.386457
C19	H31	1.080454
C20	H32	1.080425
C21	H34	1.090959
C21	H35	1.090378
C21	H33	1.090560

Solvation input


CPCM Dielectric	-0.02652996Eh
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	-1637.21861672	Eh
Nuclear Repulsion	1981.25426152	Eh
Electronic Energy	-3618.47287824	Eh
One Electron Energy	-6183.60732760	Eh
Two Electron Energy	2565.13444936	Eh
Potential Energy	-3269.30151917	Eh
Kinetic Energy	1632.08290245	Eh
Virial Ratio	2.00314672
Dispersion correction	-0.018426173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84587	-5.55967	1.28619
y	3.92532	-3.91569	0.00962
z	6.44781	-5.40571	1.04209
μ [Debye]			4.20769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21861672	Eh
Final Single Point Energy	-1637.23704289
CPCM Dielectric	-0.02652996	Eh
Nuclear Repulsion	1981.25426152	Eh
Dispersion correction	-0.018426173	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License