EPN_CONF20_octanol

Title:	EPN_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384353
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_CONF20_octanol
S	1.139135	1.863607	-1.711220
P	1.546195	0.994806	-0.044060
O	0.267575	0.881537	0.990419
O	2.587208	1.706063	0.925713
O	-4.869418	-2.455624	-0.071741
O	-5.475756	-0.587959	-0.903322
N	-4.665114	-1.298455	-0.356140
C	2.171995	-0.682746	-0.150173
C	-0.931335	0.345470	0.622872
C	1.686103	-1.513773	-1.157801
C	3.086807	-1.175977	0.779617
C	2.747024	3.139033	0.998827
C	2.109784	-2.831617	-1.232370
C	3.518307	-2.490099	0.687102
C	-1.882144	1.136653	-0.009637
C	-1.196785	-0.983388	0.929377
C	3.029751	-3.318602	-0.314042
C	-3.371892	-0.730489	-0.020653
C	-3.113173	0.596921	-0.331789
C	-2.426651	-1.527034	0.609882
C	1.591609	3.824769	1.684661
H	0.982064	-1.134461	-1.888140
H	3.473471	-0.548517	1.571182
H	3.670183	3.280503	1.558136
H	2.898926	3.534471	-0.007574
H	1.726047	-3.474401	-2.013705
H	4.239547	-2.866635	1.400721
H	-1.670247	2.171821	-0.237597
H	-0.450244	-1.587224	1.428017
H	3.369256	-4.344205	-0.379684
H	-3.852469	1.215927	-0.819047
H	-2.631649	-2.559250	0.854170
H	1.392103	3.396101	2.666996
H	1.845973	4.876367	1.826386
H	0.677177	3.788556	1.092051

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	1.923522
P2	C8	1.793618
P2	O4	1.590614
P2	O3	1.648589
O3	C9	1.363761
O4	C12	1.443707
O5	N7	1.208993
O6	N7	1.208864
N7	C18	1.451744
C8	C11	1.394513
C8	C10	1.393561
C9	C15	1.389272
C9	C16	1.389343
C10	C13	1.386282
C10	H22	1.083025
C11	C14	1.386242
C11	H23	1.081568
C12	H24	1.088606
C12	H25	1.091920
C12	C21	1.508505
C13	C17	1.388099
C13	H26	1.082086
C14	C17	1.388306
C14	H27	1.082229
C15	H28	1.080944
C15	C19	1.382217
C16	C20	1.382099
C16	H29	1.081935
C17	H30	1.082328
C18	C20	1.387638
C18	C19	1.387717
C19	H31	1.080346
C20	H32	1.080357
C21	H33	1.090202
C21	H34	1.091167
C21	H35	1.090268

Solvation input


CPCM Dielectric	-0.02356625Eh
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	-1637.21854198	Eh
Nuclear Repulsion	1971.46785994	Eh
Electronic Energy	-3608.68640192	Eh
One Electron Energy	-6164.56411373	Eh
Two Electron Energy	2555.87771181	Eh
Potential Energy	-3269.31093684	Eh
Kinetic Energy	1632.09239485	Eh
Virial Ratio	2.00314084
Dispersion correction	-0.017847499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.17565	-10.56159	2.61406
y	4.57842	-4.50415	0.07427
z	6.78765	-5.26224	1.52542
μ [Debye]			7.69527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21854198	Eh
Final Single Point Energy	-1637.23638948
CPCM Dielectric	-0.02356625	Eh
Nuclear Repulsion	1971.46785994	Eh
Dispersion correction	-0.017847499	Eh

Report data

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