piperophos_CONF1114_octanol

Title:	piperophos_CONF1114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366875
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1114_octanol
S	-0.480051	1.807260	0.291631
S	1.978765	1.053200	-1.969283
P	1.173734	0.664429	-0.263296
O	-1.601512	-0.521646	-2.262898
O	2.073451	0.895211	1.038248
O	0.656430	-0.829483	-0.036966
N	-2.835540	-0.427724	-0.370424
C	-3.496469	0.317365	0.704230
C	-3.198674	-0.341320	2.052113
C	-3.519537	-1.829987	2.061218
C	-2.813299	-2.521899	0.904231
C	-3.146928	-1.851856	-0.420012
C	-4.988750	0.466184	0.426927
C	-2.026024	0.108771	-1.300321
C	-1.580274	1.553806	-1.140995
C	3.070294	1.929578	1.136917
C	1.146663	-1.949482	-0.799228
C	4.435846	1.309792	1.330744
C	2.528008	-2.389009	-0.366296
C	5.500952	2.382668	1.497529
C	2.947187	-3.639760	-1.124790
H	-3.079375	1.320567	0.740866
H	-2.137517	-0.199693	2.277543
H	-3.759055	0.182807	2.829740
H	-3.213856	-2.269323	3.013189
H	-4.599410	-1.988350	1.982163
H	-3.096330	-3.575241	0.847266
H	-1.730163	-2.489658	1.058597
H	-4.207465	-1.987707	-0.653545
H	-2.586936	-2.306184	-1.232235
H	-5.445057	1.092518	1.194609
H	-5.519515	-0.485799	0.424109
H	-5.157601	0.947215	-0.537574
H	-2.410028	2.248626	-1.002686
H	-1.055691	1.853838	-2.046811
H	2.794648	2.551353	1.990614
H	3.056957	2.561663	0.245190
H	0.414690	-2.739286	-0.629522
H	1.131727	-1.701708	-1.862730
H	4.673560	0.679667	0.469889
H	4.419598	0.660670	2.209877
H	2.534458	-2.581990	0.709034
H	3.247628	-1.587822	-0.554210
H	5.292435	3.025372	2.354737
H	6.481720	1.934094	1.655470
H	5.570317	3.019971	0.614298
H	3.953809	-3.947900	-0.842999
H	2.945799	-3.472176	-2.203286
H	2.277362	-4.476275	-0.918942

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	P3	2.085428
S1	C15	1.824047
S2	P3	1.926035
P3	O5	1.598990
P3	O6	1.597060
O4	C14	1.226454
O5	C16	1.439912
O6	C17	1.440753
N7	C12	1.458620
N7	C14	1.344564
N7	C8	1.465219
C8	C9	1.529489
C8	C13	1.525105
C8	H22	1.087071
C9	H23	1.094043
C9	H24	1.092447
C9	C10	1.522881
C10	H25	1.092111
C10	H26	1.094283
C10	C11	1.521885
C11	H27	1.092191
C11	H28	1.094556
C11	C12	1.521146
C12	H29	1.094409
C12	H30	1.086145
C13	H31	1.090801
C13	H33	1.090946
C13	H32	1.089950
C14	C15	1.520593
C15	H35	1.088903
C15	H34	1.091053
C16	H36	1.091505
C16	C18	1.512097
C16	H37	1.093109
C17	H38	1.090126
C17	H39	1.092086
C17	C19	1.512854
C18	C20	1.520964
C18	H40	1.092994
C18	H41	1.092931
C19	H42	1.092528
C19	H43	1.093190
C19	C21	1.521645
C20	H44	1.091491
C20	H45	1.089986
C20	H46	1.091359
C21	H48	1.091439
C21	H47	1.089791
C21	H49	1.091236

Solvation input


CPCM Dielectric	-0.02914823Eh
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	-1968.78790858	Eh
Nuclear Repulsion	2452.54143131	Eh
Electronic Energy	-4421.32933989	Eh
One Electron Energy	-7585.42660914	Eh
Two Electron Energy	3164.09726925	Eh
Potential Energy	-3931.56038372	Eh
Kinetic Energy	1962.77247514	Eh
Virial Ratio	2.00306476
Dispersion correction	-0.027382625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47232	-0.57475	-1.04707
y	-14.11484	14.05772	-0.05711
z	12.75680	-10.47185	2.28495
μ [Debye]			6.39029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78790858	Eh
Final Single Point Energy	-1968.81529121
CPCM Dielectric	-0.02914823	Eh
Nuclear Repulsion	2452.54143131	Eh
Dispersion correction	-0.027382625	Eh

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