EPN_CONF54_octanol

Title:	EPN_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384342
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_CONF54_octanol
S	0.990243	1.920372	-1.581357
P	1.450404	0.985267	0.035032
O	0.185558	0.775226	1.070029
O	2.469506	1.682639	1.040274
O	-5.585137	-0.564495	-0.811303
O	-4.870201	-2.532482	-0.403763
N	-4.722181	-1.333488	-0.457511
C	2.158536	-0.650606	-0.146058
C	-1.006827	0.254392	0.661885
C	2.263939	-1.227496	-1.406131
C	2.573068	-1.355510	0.985845
C	2.388603	3.094763	1.343617
C	2.783741	-2.507376	-1.538400
C	3.095558	-2.630094	0.845423
C	-2.018159	1.110331	0.246291
C	-1.203753	-1.119959	0.704632
C	3.199391	-3.206888	-0.415183
C	-3.434690	-0.784589	-0.073743
C	-3.244534	0.589405	-0.119872
C	-2.427484	-1.645893	0.336474
C	3.512430	3.836787	0.667430
H	1.939412	-0.681287	-2.282762
H	2.489164	-0.921556	1.974273
H	1.419641	3.500917	1.044698
H	2.457327	3.172120	2.428357
H	2.862452	-2.955777	-2.519822
H	3.421367	-3.175820	1.721343
H	-1.853219	2.178704	0.223711
H	-0.410567	-1.776722	1.036291
H	3.605248	-4.204936	-0.519298
H	-4.033586	1.256463	-0.435758
H	-2.580773	-2.714360	0.375738
H	4.486212	3.447219	0.965102
H	3.430928	3.781670	-0.418100
H	3.472187	4.888546	0.954031

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	1.923248
P2	O3	1.647778
P2	C8	1.791738
P2	O4	1.592296
O3	C9	1.363683
O4	C12	1.446602
O5	N7	1.208806
O6	N7	1.209291
N7	C18	1.451276
C8	C11	1.396399
C8	C10	1.389855
C9	C15	1.388576
C9	C16	1.389046
C10	H22	1.082656
C10	C13	1.387725
C11	H23	1.082749
C11	C14	1.384658
C12	H25	1.089664
C12	C21	1.506923
C12	H24	1.092337
C13	C17	1.386975
C13	H26	1.081872
C14	C17	1.390180
C14	H27	1.082222
C15	H28	1.081266
C15	C19	1.381823
C16	C20	1.381906
C16	H29	1.081887
C17	H30	1.082432
C18	C20	1.387295
C18	C19	1.387857
C19	H31	1.080441
C20	H32	1.080121
C21	H33	1.090240
C21	H35	1.090851
C21	H34	1.089980

Solvation input


CPCM Dielectric	-0.02400472Eh
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	-1637.21949611	Eh
Nuclear Repulsion	1958.99299559	Eh
Electronic Energy	-3596.21249170	Eh
One Electron Energy	-6139.68937372	Eh
Two Electron Energy	2543.47688203	Eh
Potential Energy	-3269.32266816	Eh
Kinetic Energy	1632.10317205	Eh
Virial Ratio	2.00313480
Dispersion correction	-0.017283797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.56572	-14.93062	2.63509
y	4.71044	-4.75304	-0.04259
z	4.74694	-3.17640	1.57054
μ [Debye]			7.79803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21949611	Eh
Final Single Point Energy	-1637.2367799
CPCM Dielectric	-0.02400472	Eh
Nuclear Repulsion	1958.99299559	Eh
Dispersion correction	-0.017283797	Eh

Report data

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