piperophos_CONF345_water

Title:	piperophos_CONF345_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366693
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_CONF345_water
S	-0.035660	1.712312	0.318861
S	2.178056	0.737245	-2.099594
P	1.439862	0.399609	-0.353477
O	-1.491085	-0.385252	-2.270526
O	2.462385	0.441569	0.878021
O	0.719412	-1.009766	-0.127153
N	-2.691935	-0.211321	-0.362091
C	-3.220711	0.564578	0.765243
C	-2.991536	-0.191506	2.073841
C	-3.511420	-1.621469	2.024697
C	-2.912280	-2.348595	0.829861
C	-3.179463	-1.584775	-0.457337
C	-4.681771	0.933811	0.536778
C	-1.825677	0.254618	-1.273519
C	-1.212711	1.631294	-1.075505
C	3.651254	1.261827	0.890526
C	1.046040	-2.183752	-0.899090
C	3.357472	2.705974	1.226406
C	2.368441	-2.799488	-0.495501
C	2.712520	2.901742	2.589594
C	2.596037	-4.099401	-1.253170
H	-2.666182	1.496383	0.834468
H	-1.918036	-0.205261	2.283198
H	-3.462846	0.368157	2.884531
H	-3.264720	-2.138721	2.953540
H	-4.602764	-1.627783	1.947862
H	-3.330910	-3.352020	0.732092
H	-1.832221	-2.464442	0.964648
H	-4.252502	-1.574165	-0.668017
H	-2.700711	-2.074679	-1.299555
H	-4.796286	1.503752	-0.386132
H	-5.033621	1.557908	1.358497
H	-5.338237	0.065438	0.479165
H	-1.952356	2.407925	-0.877250
H	-0.688614	1.908000	-1.988961
H	4.158479	1.176428	-0.072016
H	4.288867	0.809944	1.649350
H	0.220773	-2.872098	-0.712826
H	1.042819	-1.932672	-1.962143
H	2.743184	3.155159	0.441387
H	4.315440	3.230041	1.193236
H	2.375692	-2.986388	0.580829
H	3.183744	-2.103069	-0.708734
H	1.736414	2.419938	2.659490
H	3.339536	2.491716	3.383825
H	2.564623	3.961079	2.800228
H	2.599330	-3.936463	-2.332915
H	1.817391	-4.830850	-1.030162
H	3.554167	-4.545155	-0.985355

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	2.086239
S1	C15	1.826546
S2	P3	1.925579
P3	O5	1.601219
P3	O6	1.598940
O4	C14	1.231019
O5	C16	1.444434
O6	C17	1.442503
N7	C12	1.460524
N7	C14	1.340971
N7	C8	1.467142
C8	C9	1.528598
C8	H22	1.086534
C8	C13	1.524213
C9	H24	1.092050
C9	H23	1.093811
C9	C10	1.522330
C10	C11	1.521616
C10	H25	1.091403
C10	H26	1.094064
C11	H28	1.094585
C11	C12	1.520423
C11	H27	1.091637
C12	H30	1.085606
C12	H29	1.093577
C13	H33	1.090109
C13	H32	1.090192
C13	H31	1.090738
C14	C15	1.519926
C15	H35	1.088874
C15	H34	1.090658
C16	C18	1.511517
C16	H36	1.091356
C16	H37	1.089294
C17	H38	1.090679
C17	H39	1.092306
C17	C19	1.513525
C18	C20	1.520714
C18	H40	1.093331
C18	H41	1.092451
C19	H43	1.093246
C19	H42	1.092461
C19	C21	1.521721
C20	H45	1.091821
C20	H46	1.090154
C20	H44	1.090781
C21	H47	1.091975
C21	H49	1.090153
C21	H48	1.091348

Solvation input


CPCM Dielectric	-0.03668131Eh
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	-1968.77504700	Eh
Nuclear Repulsion	2482.86725870	Eh
Electronic Energy	-4451.64230570	Eh
One Electron Energy	-7646.38973414	Eh
Two Electron Energy	3194.74742844	Eh
Potential Energy	-3931.54841587	Eh
Kinetic Energy	1962.77336887	Eh
Virial Ratio	2.00305775
Dispersion correction	-0.028163071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81647	7.73745	-1.07903
y	-10.45458	10.59105	0.13647
z	14.83610	-12.33442	2.50169
μ [Debye]			6.93374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.775047	Eh
Final Single Point Energy	-1968.80321007
CPCM Dielectric	-0.03668131	Eh
Nuclear Repulsion	2482.8672587	Eh
Dispersion correction	-0.028163071	Eh

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