piperophos_CONF1761_octanol

Title:	piperophos_CONF1761_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366829
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_CONF1761_octanol
S	-0.488721	-1.858209	-0.020372
S	1.946733	-1.344937	-2.083566
P	1.152327	-0.665735	-0.465371
O	-0.721006	0.961694	2.355521
O	0.539846	0.805561	-0.482234
O	2.074730	-0.612986	0.840439
N	-2.497778	0.638381	0.994552
C	-3.439132	-0.232805	0.286299
C	-3.576969	0.231490	-1.164159
C	-3.925855	1.709640	-1.274724
C	-2.918577	2.542434	-0.494767
C	-2.812239	2.061776	0.944476
C	-4.773839	-0.314557	1.019827
C	-1.420743	0.216130	1.677997
C	-1.036016	-1.253540	1.617557
C	1.270035	2.009734	-0.153333
C	3.021778	-1.655714	1.144333
C	2.343417	2.354009	-1.161236
C	4.427267	-1.228956	0.785546
C	1.827226	2.524381	-2.580160
C	5.437619	-2.294726	1.180970
H	-3.030523	-1.239558	0.263107
H	-2.627369	0.045725	-1.675431
H	-4.329139	-0.385559	-1.660988
H	-3.940212	2.010390	-2.324719
H	-4.933527	1.893351	-0.888429
H	-3.201441	3.597407	-0.494244
H	-1.935101	2.476389	-0.970541
H	-3.755224	2.244508	1.468861
H	-2.044440	2.612913	1.479611
H	-4.630995	-0.652914	2.047412
H	-5.421669	-1.036937	0.521583
H	-5.307288	0.635660	1.051360
H	-1.863222	-1.910867	1.892878
H	-0.241148	-1.421787	2.340971
H	1.685622	1.924032	0.851135
H	0.505939	2.786904	-0.130111
H	2.927951	-1.837234	2.215775
H	2.752094	-2.581792	0.628779
H	3.142820	1.608585	-1.132859
H	2.793908	3.288377	-0.813920
H	4.660581	-0.287940	1.290512
H	4.486391	-1.041329	-0.288795
H	1.017103	3.255960	-2.622796
H	2.620921	2.875238	-3.240975
H	1.454097	1.585969	-2.991138
H	5.419947	-2.487953	2.255016
H	6.449611	-1.984635	0.920931
H	5.243852	-3.239820	0.670512

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	C15	1.829745
S1	P3	2.076790
S2	P3	1.926383
P3	O6	1.599609
P3	O5	1.593778
O4	C14	1.226595
O5	C16	1.446162
O6	C17	1.441018
N7	C12	1.458577
N7	C14	1.343651
N7	C8	1.465174
C8	H22	1.086762
C8	C9	1.529182
C8	C13	1.525185
C9	H24	1.092405
C9	H23	1.094371
C9	C10	1.522785
C10	C11	1.522001
C10	H25	1.092312
C10	H26	1.094704
C11	H27	1.092236
C11	H28	1.094508
C11	C12	1.521105
C12	H29	1.094345
C12	H30	1.086111
C13	H33	1.090172
C13	H32	1.090763
C13	H31	1.091247
C14	C15	1.520394
C15	H35	1.087865
C15	H34	1.091856
C16	H36	1.090419
C16	H37	1.090126
C16	C18	1.512132
C17	H38	1.090752
C17	C19	1.512035
C17	H39	1.093685
C18	H40	1.093393
C18	C20	1.519482
C18	H41	1.093899
C19	H42	1.093132
C19	H43	1.092203
C19	C21	1.520867
C20	H45	1.090747
C20	H44	1.092394
C20	H46	1.090296
C21	H47	1.091432
C21	H48	1.089910
C21	H49	1.091474

Solvation input


CPCM Dielectric	-0.02865924Eh
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	-1968.78709588	Eh
Nuclear Repulsion	2485.60010086	Eh
Electronic Energy	-4454.38719674	Eh
One Electron Energy	-7651.28026839	Eh
Two Electron Energy	3196.89307166	Eh
Potential Energy	-3931.54167974	Eh
Kinetic Energy	1962.75458386	Eh
Virial Ratio	2.00307349
Dispersion correction	-0.029217771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.64922	2.40178	-1.24743
y	12.86677	-12.61233	0.25445
z	1.28020	-0.39754	0.88265
μ [Debye]			3.93766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78709588	Eh
Final Single Point Energy	-1968.81631365
CPCM Dielectric	-0.02865924	Eh
Nuclear Repulsion	2485.60010086	Eh
Dispersion correction	-0.029217771	Eh

Report data

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