EPN_CONF15_octanol

Title:	EPN_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384358
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_CONF15_octanol
S	0.789402	2.029702	-1.621548
P	1.228553	1.204512	0.058308
O	-0.029456	0.965400	1.080887
O	2.074551	2.069185	1.102193
O	-5.653552	-0.881482	-0.821706
O	-4.831293	-2.761587	-0.242857
N	-4.757202	-1.563158	-0.382162
C	2.033668	-0.399733	-0.033662
C	-1.173573	0.333589	0.687123
C	2.527505	-0.985616	1.134182
C	2.169043	-1.055915	-1.251959
C	3.099647	2.992271	0.692542
C	3.155476	-2.218391	1.071773
C	2.798585	-2.291375	-1.306853
C	-2.220194	1.088824	0.175163
C	-1.292515	-1.040593	0.847551
C	3.293033	-2.870859	-0.147874
C	-3.517415	-0.906267	-0.008379
C	-3.404636	0.467077	-0.170910
C	-2.474532	-1.667630	0.499048
C	4.347957	2.298578	0.206941
H	2.427889	-0.490147	2.091848
H	1.788228	-0.602184	-2.158080
H	2.699172	3.662220	-0.071159
H	3.306024	3.585959	1.582069
H	3.541478	-2.670699	1.975938
H	2.904916	-2.797891	-2.257058
H	-2.116566	2.159359	0.064870
H	-0.474153	-1.618013	1.256685
H	3.788840	-3.832034	-0.192728
H	-4.219809	1.057815	-0.562627
H	-2.567064	-2.736351	0.627382
H	5.114802	3.049260	0.011005
H	4.741144	1.606902	0.952526
H	4.180813	1.751622	-0.722112

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	1.922423
P2	C8	1.797295
P2	O3	1.638728
P2	O4	1.597832
O3	C9	1.365005
O4	C12	1.439001
O5	N7	1.208853
O6	N7	1.208771
N7	C18	1.451996
C8	C10	1.396780
C8	C11	1.390377
C9	C15	1.388488
C9	C16	1.388618
C10	H22	1.082837
C10	C13	1.384910
C11	C14	1.387695
C11	H23	1.082565
C12	H25	1.089181
C12	C21	1.508408
C12	H24	1.091994
C13	C17	1.390027
C13	H26	1.082171
C14	C17	1.386908
C14	H27	1.082014
C15	H28	1.081179
C15	C19	1.381752
C16	C20	1.382676
C16	H29	1.081906
C17	H30	1.082448
C18	C20	1.387357
C18	C19	1.387519
C19	H31	1.080241
C20	H32	1.080369
C21	H33	1.090855
C21	H35	1.090980
C21	H34	1.090371

Solvation input


CPCM Dielectric	-0.02417828Eh
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	-1637.21843148	Eh
Nuclear Repulsion	1967.40324345	Eh
Electronic Energy	-3604.62167493	Eh
One Electron Energy	-6156.45215219	Eh
Two Electron Energy	2551.83047726	Eh
Potential Energy	-3269.31805309	Eh
Kinetic Energy	1632.09962162	Eh
Virial Ratio	2.00313633
Dispersion correction	-0.017952339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.32088	-18.98128	3.33960
y	0.92716	-1.09785	-0.17069
z	2.68477	-1.48819	1.19659
μ [Debye]			9.02746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21843148	Eh
Final Single Point Energy	-1637.23638381
CPCM Dielectric	-0.02417828	Eh
Nuclear Repulsion	1967.40324345	Eh
Dispersion correction	-0.017952339	Eh

Report data

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