piperophos_CONF1207_octanol

Title:	piperophos_CONF1207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366869
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_CONF1207_octanol
S	0.068161	1.481695	0.370826
S	2.195754	1.093726	-2.287656
P	1.683298	0.512046	-0.524489
O	-1.433085	-0.601428	-2.133717
O	2.781775	0.667180	0.631467
O	1.252647	-1.017926	-0.376800
N	-2.660764	-0.375195	-0.246689
C	-3.175457	0.428391	0.866489
C	-3.079180	-0.368992	2.167716
C	-3.728901	-1.741779	2.068183
C	-3.149520	-2.503745	0.885434
C	-3.265215	-1.694571	-0.396531
C	-4.583159	0.936811	0.578013
C	-1.777709	0.062531	-1.161574
C	-1.161031	1.438241	-0.976040
C	3.813414	1.674498	0.618028
C	1.918048	-2.080342	-1.093463
C	3.319481	3.022781	1.091900
C	1.025674	-3.298083	-1.083753
C	2.769198	3.017420	2.508892
C	0.732188	-3.841054	0.305787
H	-2.536743	1.299509	0.988566
H	-2.021454	-0.488398	2.421511
H	-3.530041	0.219299	2.970190
H	-3.569378	-2.295457	2.995928
H	-4.812488	-1.644113	1.950883
H	-3.663818	-3.456855	0.743986
H	-2.096489	-2.735672	1.071531
H	-4.318900	-1.580376	-0.670884
H	-2.780931	-2.212403	-1.219219
H	-4.606452	1.510371	-0.349882
H	-4.910258	1.595450	1.383573
H	-5.316239	0.134412	0.493704
H	-1.888626	2.215450	-0.740536
H	-0.671601	1.728239	-1.905185
H	4.238899	1.745371	-0.385247
H	4.586018	1.288379	1.283645
H	2.119348	-1.760451	-2.118183
H	2.874625	-2.285895	-0.605808
H	2.576358	3.415174	0.391970
H	4.173907	3.702684	1.031840
H	1.534237	-4.060860	-1.679387
H	0.096616	-3.068125	-1.611375
H	1.904347	2.361448	2.615024
H	3.523739	2.685551	3.224880
H	2.452320	4.017883	2.805106
H	0.213286	-3.111062	0.928471
H	1.651627	-4.124050	0.823675
H	0.099447	-4.728251	0.248504

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	2.085779
S1	C15	1.823965
S2	P3	1.926064
P3	O5	1.602171
P3	O6	1.596273
O4	C14	1.226650
O5	C16	1.441926
O6	C17	1.443985
N7	C12	1.458961
N7	C14	1.344769
N7	C8	1.466228
C8	C9	1.529144
C8	H22	1.087063
C8	C13	1.524249
C9	H24	1.092395
C9	H23	1.094282
C9	C10	1.522034
C10	C11	1.521568
C10	H25	1.092116
C10	H26	1.094285
C11	H28	1.094210
C11	C12	1.520389
C11	H27	1.092213
C12	H30	1.086046
C12	H29	1.094789
C13	H33	1.090119
C13	H32	1.090746
C13	H31	1.091102
C14	C15	1.518977
C15	H35	1.089473
C15	H34	1.090372
C16	C18	1.512082
C16	H36	1.092072
C16	H37	1.090436
C17	H38	1.092201
C17	H39	1.093206
C17	C19	1.509741
C18	C20	1.520101
C18	H40	1.093666
C18	H41	1.093581
C19	H43	1.092893
C19	H42	1.093273
C19	C21	1.520452
C20	H45	1.091837
C20	H46	1.090450
C20	H44	1.090656
C21	H48	1.092549
C21	H47	1.090818
C21	H49	1.091220

Solvation input


CPCM Dielectric	-0.03022408Eh
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	-1968.78840856	Eh
Nuclear Repulsion	2465.55926639	Eh
Electronic Energy	-4434.34767495	Eh
One Electron Energy	-7611.68364658	Eh
Two Electron Energy	3177.33597164	Eh
Potential Energy	-3931.55468689	Eh
Kinetic Energy	1962.76627833	Eh
Virial Ratio	2.00306819
Dispersion correction	-0.027672167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.60306	13.59555	-1.00751
y	-10.21696	10.37960	0.16264
z	17.77273	-15.46858	2.30415
μ [Debye]			6.40544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78840856	Eh
Final Single Point Energy	-1968.81608072
CPCM Dielectric	-0.03022408	Eh
Nuclear Repulsion	2465.55926639	Eh
Dispersion correction	-0.027672167	Eh

Report data

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