piperophos_CONF1079_octanol

Title:	piperophos_CONF1079_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366876
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_CONF1079_octanol
S	-0.322745	-1.795016	-0.067437
S	1.981454	-0.548042	-2.267467
P	1.331917	-0.584372	-0.455593
O	-1.473464	1.069271	-2.000346
O	0.878010	0.807655	0.180026
O	2.337813	-1.138846	0.660075
N	-2.643803	0.621726	-0.120378
C	-3.214056	-0.295766	0.868584
C	-4.738795	-0.152485	0.865500
C	-5.193817	1.290088	1.053226
C	-4.519567	2.196973	0.031924
C	-3.009055	2.021109	0.065980
C	-2.601256	-0.081994	2.248830
C	-1.880183	0.265999	-1.167401
C	-1.486390	-1.193621	-1.336641
C	1.372938	2.083500	-0.278030
C	3.127079	-2.330963	0.477851
C	2.769380	2.376834	0.220130
C	4.478030	-2.137691	1.126370
C	2.910516	2.349135	1.733700
C	5.293801	-1.006492	0.519670
H	-2.987754	-1.315650	0.566608
H	-5.120576	-0.530721	-0.087725
H	-5.153909	-0.794145	1.646328
H	-6.280164	1.350822	0.959690
H	-4.954070	1.634465	2.063714
H	-4.758911	3.245016	0.225180
H	-4.885324	1.967126	-0.973475
H	-2.614027	2.365633	1.026209
H	-2.531051	2.619294	-0.703811
H	-2.936843	-0.870590	2.923556
H	-2.882151	0.870501	2.697856
H	-1.513094	-0.124068	2.201217
H	-1.024677	-1.307843	-2.316218
H	-2.337968	-1.874237	-1.298674
H	0.656965	2.807445	0.112195
H	1.329774	2.120727	-1.368276
H	2.591193	-3.165371	0.934955
H	3.242294	-2.544257	-0.588243
H	3.025367	3.371138	-0.156977
H	3.480933	1.688137	-0.244477
H	5.012519	-3.084618	1.011960
H	4.354250	-1.985563	2.201973
H	2.213639	3.041913	2.210729
H	2.725446	1.357058	2.146824
H	3.918258	2.640551	2.032272
H	4.841364	-0.030946	0.703463
H	5.398394	-1.125728	-0.560548
H	6.296913	-0.981143	0.946701

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	2.086679
S1	C15	1.823904
S2	P3	1.925125
P3	O6	1.601244
P3	O5	1.596177
O4	C14	1.226566
O5	C16	1.443104
O6	C17	1.441280
N7	C12	1.458222
N7	C14	1.343843
N7	C8	1.464591
C8	C9	1.531459
C8	C13	1.525222
C8	H22	1.087458
C9	H24	1.092584
C9	H23	1.094284
C9	C10	1.524238
C10	H26	1.094148
C10	H25	1.092057
C10	C11	1.523191
C11	H27	1.092258
C11	C12	1.521096
C11	H28	1.094274
C12	H30	1.085768
C12	H29	1.093976
C13	H31	1.090760
C13	H33	1.090015
C13	H32	1.089850
C14	C15	1.521251
C15	H34	1.088943
C15	H35	1.090809
C16	H36	1.090408
C16	H37	1.091735
C16	C18	1.511376
C17	H39	1.093309
C17	C19	1.510960
C17	H38	1.091950
C18	C20	1.520388
C18	H40	1.093791
C18	H41	1.093833
C19	H42	1.093361
C19	H43	1.093337
C19	C21	1.520914
C20	H46	1.090694
C20	H44	1.092307
C20	H45	1.090477
C21	H47	1.090949
C21	H48	1.091800
C21	H49	1.090519

Solvation input


CPCM Dielectric	-0.02943975Eh
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	-1968.78795423	Eh
Nuclear Repulsion	2463.92298830	Eh
Electronic Energy	-4432.71094253	Eh
One Electron Energy	-7608.29171445	Eh
Two Electron Energy	3175.58077192	Eh
Potential Energy	-3931.55397551	Eh
Kinetic Energy	1962.76602128	Eh
Virial Ratio	2.00306808
Dispersion correction	-0.028457198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35241	1.18894	-1.16347
y	11.00324	-11.52085	-0.51761
z	18.60872	-16.29404	2.31468
μ [Debye]			6.71504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78795423	Eh
Final Single Point Energy	-1968.81641143
CPCM Dielectric	-0.02943975	Eh
Nuclear Repulsion	2463.9229883	Eh
Dispersion correction	-0.028457198	Eh

Report data

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