piperophos_CONF1587_water

Title:	piperophos_CONF1587_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366743
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_CONF1587_water
S	0.072945	-1.205812	-0.335781
S	2.687006	-0.467758	-2.139385
P	1.960183	-0.319333	-0.364728
O	-0.689778	1.327289	2.090149
O	1.805274	1.145516	0.254881
O	2.790160	-0.970686	0.839114
N	-2.474004	0.469690	0.994016
C	-3.202089	-0.648695	0.383425
C	-3.677212	-0.258508	-1.016556
C	-4.464653	1.044006	-1.027510
C	-3.649880	2.147605	-0.369385
C	-3.201092	1.735375	1.024194
C	-4.332573	-1.127689	1.286670
C	-1.241848	0.386887	1.519667
C	-0.486240	-0.920100	1.386594
C	1.706034	2.328524	-0.565320
C	3.665679	-2.103099	0.637766
C	0.363025	2.487570	-1.244272
C	2.933353	-3.409959	0.432764
C	0.333329	3.775357	-2.054287
C	2.065497	-3.831395	1.606750
H	-2.521527	-1.488321	0.264271
H	-2.802256	-0.156104	-1.665263
H	-4.273920	-1.079481	-1.419600
H	-4.719613	1.315136	-2.053650
H	-5.412318	0.919364	-0.495217
H	-4.232407	3.067434	-0.287716
H	-2.771557	2.379756	-0.979894
H	-4.071493	1.631844	1.678667
H	-2.567768	2.499910	1.463168
H	-5.105031	-0.374173	1.440004
H	-3.947505	-1.419255	2.264437
H	-4.809234	-2.001940	0.842794
H	-1.078159	-1.791416	1.664257
H	0.371138	-0.896286	2.055799
H	2.513044	2.321752	-1.301548
H	1.888297	3.154134	0.122005
H	4.326048	-1.894261	-0.205926
H	4.274463	-2.139547	1.540812
H	-0.430288	2.504197	-0.494748
H	0.168942	1.637775	-1.903233
H	3.707438	-4.162617	0.261371
H	2.344960	-3.372207	-0.487301
H	-0.635520	3.907722	-2.535158
H	0.510616	4.648640	-1.424662
H	1.092710	3.771324	-2.837808
H	2.655182	-3.920119	2.520773
H	1.604292	-4.800768	1.417374
H	1.259548	-3.123840	1.800042

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	2.085270
S1	C15	1.833274
S2	P3	1.923463
P3	O5	1.598028
P3	O6	1.600737
O4	C14	1.230686
O5	C16	1.442944
O6	C17	1.445487
N7	C12	1.459975
N7	C8	1.467554
N7	C14	1.342153
C8	C13	1.524231
C8	H22	1.087352
C8	C9	1.529031
C9	H24	1.092017
C9	H23	1.094009
C9	C10	1.522080
C10	C11	1.521484
C10	H25	1.091549
C10	H26	1.094048
C11	C12	1.520989
C11	H27	1.091830
C11	H28	1.094562
C12	H30	1.085500
C12	H29	1.093916
C13	H31	1.089949
C13	H32	1.090558
C13	H33	1.090205
C14	C15	1.515542
C15	H34	1.089338
C15	H35	1.087888
C16	H36	1.092402
C16	C18	1.513256
C16	H37	1.089618
C17	H38	1.091566
C17	C19	1.512022
C17	H39	1.089697
C18	H40	1.091516
C18	C20	1.521644
C18	H41	1.092726
C19	H43	1.092772
C19	H42	1.093196
C19	C21	1.519548
C20	H45	1.091092
C20	H46	1.091137
C20	H44	1.089691
C21	H47	1.091347
C21	H49	1.089748
C21	H48	1.090072

Solvation input


CPCM Dielectric	-0.03849920Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77432709	Eh
Nuclear Repulsion	2473.58274366	Eh
Electronic Energy	-4442.35707075	Eh
One Electron Energy	-7627.18522945	Eh
Two Electron Energy	3184.82815870	Eh
Potential Energy	-3931.54857990	Eh
Kinetic Energy	1962.77425281	Eh
Virial Ratio	2.00305694
Dispersion correction	-0.028981287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.74517	20.57472	-2.17044
y	2.32379	-3.47848	-1.15470
z	1.65331	-1.51579	0.13752
μ [Debye]			6.25874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77432709	Eh
Final Single Point Energy	-1968.80330837
CPCM Dielectric	-0.0384992	Eh
Nuclear Repulsion	2473.58274366	Eh
Dispersion correction	-0.028981287	Eh

Report data

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