EPN_CONF23_octanol

Title:	EPN_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384351
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_CONF23_octanol
S	1.220915	1.334223	-2.002757
P	1.404415	0.370907	-0.349146
O	0.218402	-0.704814	-0.020662
O	1.345935	1.229459	1.000776
O	-5.780934	0.980769	0.141709
O	-5.959486	-1.138088	0.308422
N	-5.302109	-0.128381	0.201830
C	2.821475	-0.717728	-0.197384
C	-1.119803	-0.484905	0.023880
C	3.032318	-1.424132	0.988282
C	3.712695	-0.851830	-1.256160
C	1.826793	2.581976	1.125551
C	4.126840	-2.264790	1.100021
C	4.809229	-1.692984	-1.135206
C	-1.907814	-1.624265	0.165878
C	-1.708209	0.773904	-0.055934
C	5.014292	-2.401045	0.039115
C	-3.860825	-0.254395	0.143328
C	-3.280751	-1.513228	0.228453
C	-3.084787	0.885348	0.001599
C	0.845844	3.375836	1.948701
H	2.351354	-1.327516	1.824618
H	3.552723	-0.301006	-2.174188
H	2.806426	2.542717	1.604530
H	1.951998	3.027259	0.136304
H	4.288004	-2.816462	2.016821
H	5.500822	-1.794870	-1.960965
H	-1.439707	-2.597554	0.228934
H	-1.125191	1.675686	-0.169615
H	5.867619	-3.060503	0.131107
H	-3.880313	-2.404944	0.339720
H	-3.532965	1.865932	-0.066004
H	0.699174	2.938389	2.936622
H	1.230629	4.387004	2.086279
H	-0.123003	3.451619	1.453694

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	1.922519
P2	O4	1.600881
P2	C8	1.793381
P2	O3	1.634535
O3	C9	1.356885
O4	C12	1.440866
O5	N7	1.209587
O6	N7	1.209551
N7	C18	1.447965
C8	C11	1.390418
C8	C10	1.396161
C9	C15	1.392575
C9	C16	1.391830
C10	C13	1.384619
C10	H22	1.082822
C11	H23	1.082485
C11	C14	1.387284
C12	H24	1.091166
C12	H25	1.092045
C12	C21	1.506669
C13	H26	1.082053
C13	C17	1.389841
C14	H27	1.081924
C14	C17	1.386518
C15	C19	1.378840
C15	H28	1.081846
C16	H29	1.079835
C16	C20	1.382280
C17	H30	1.082365
C18	C19	1.388666
C18	C20	1.386123
C19	H31	1.080283
C20	H32	1.080268
C21	H33	1.090349
C21	H35	1.090614
C21	H34	1.090618

Solvation input


CPCM Dielectric	-0.02410523Eh
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	-1637.21852387	Eh
Nuclear Repulsion	1933.07799090	Eh
Electronic Energy	-3570.29651477	Eh
One Electron Energy	-6087.66653553	Eh
Two Electron Energy	2517.37002076	Eh
Potential Energy	-3269.31638042	Eh
Kinetic Energy	1632.09785655	Eh
Virial Ratio	2.00313748
Dispersion correction	-0.016439750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.60462	-12.11793	3.48670
y	5.00559	-5.35857	-0.35298
z	8.38994	-7.06343	1.32651
μ [Debye]			9.52454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21852387	Eh
Final Single Point Energy	-1637.23496362
CPCM Dielectric	-0.02410523	Eh
Nuclear Repulsion	1933.0779909	Eh
Dispersion correction	-0.016439750	Eh

Report data

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