EPN_CONF57_octanol

Title:	EPN_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384340
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_CONF57_octanol
S	1.009256	2.011759	-1.402638
P	1.433888	0.975380	0.161147
O	0.144564	0.714930	1.155222
O	2.437404	1.597458	1.225430
O	-4.916951	-2.455587	-0.570985
O	-5.565614	-0.470002	-1.000503
N	-4.740656	-1.259989	-0.604793
C	2.127315	-0.651771	-0.136864
C	-1.044665	0.232093	0.695858
C	1.738184	-1.344021	-1.282278
C	3.014709	-1.237837	0.766230
C	2.458564	3.008671	1.536785
C	2.232365	-2.617037	-1.522193
C	3.517760	-2.503722	0.509115
C	-1.280223	-1.136580	0.731334
C	-2.013339	1.114516	0.235388
C	3.127333	-3.193777	-0.631058
C	-3.461414	-0.743703	-0.154006
C	-2.498192	-1.630827	0.304837
C	-3.233753	0.624986	-0.189194
C	3.674136	3.654138	0.924474
H	1.056844	-0.889202	-1.991006
H	3.326831	-0.717370	1.661541
H	1.542699	3.492724	1.191831
H	2.477632	3.072936	2.624188
H	1.925679	-3.152017	-2.411439
H	4.218812	-2.951350	1.202004
H	-0.519928	-1.811648	1.101259
H	-1.819946	2.178073	0.221490
H	3.524099	-4.181876	-0.826289
H	-2.681453	-2.694947	0.336399
H	-3.988529	1.312252	-0.542863
H	3.712989	4.703198	1.220792
H	4.593808	3.176821	1.264169
H	3.640915	3.613888	-0.164328

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	1.923491
P2	O3	1.648750
P2	O4	1.589567
P2	C8	1.793676
O3	C9	1.363236
O4	C12	1.445307
O5	N7	1.208999
O6	N7	1.208810
N7	C18	1.451282
C8	C11	1.395177
C8	C10	1.393774
C9	C16	1.388896
C9	C15	1.389249
C10	C13	1.386486
C10	H22	1.083227
C11	H23	1.081614
C11	C14	1.386230
C12	H24	1.091838
C12	H25	1.089467
C12	C21	1.506376
C13	C17	1.388423
C13	H26	1.082136
C14	C17	1.388742
C14	H27	1.082562
C15	C19	1.381893
C15	H28	1.081947
C16	H29	1.081086
C16	C20	1.381781
C17	H30	1.082533
C18	C19	1.387560
C18	C20	1.387940
C19	H31	1.080246
C20	H32	1.080325
C21	H33	1.090798
C21	H35	1.090052
C21	H34	1.090422

Solvation input


CPCM Dielectric	-0.02363630Eh
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	-1637.21843953	Eh
Nuclear Repulsion	1959.93971846	Eh
Electronic Energy	-3597.15815799	Eh
One Electron Energy	-6141.55251559	Eh
Two Electron Energy	2544.39435760	Eh
Potential Energy	-3269.31419327	Eh
Kinetic Energy	1632.09575374	Eh
Virial Ratio	2.00313872
Dispersion correction	-0.017349291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.04774	-15.36698	2.68075
y	4.06677	-4.16580	-0.09903
z	4.83619	-3.26427	1.57192
μ [Debye]			7.90298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21843953	Eh
Final Single Point Energy	-1637.23578882
CPCM Dielectric	-0.0236363	Eh
Nuclear Repulsion	1959.93971846	Eh
Dispersion correction	-0.017349291	Eh

Report data

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