piperophos_CONF1512_water

Title:	piperophos_CONF1512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366756
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_CONF1512_water
S	-0.483959	-1.462652	-0.613124
S	2.170105	-1.002638	-2.465861
P	1.541583	-1.006658	-0.646685
O	-0.612930	0.746522	2.244236
O	1.758925	0.338133	0.197487
O	2.143643	-2.104998	0.345931
N	-2.538089	0.533788	1.073490
C	-3.508631	-0.262816	0.313679
C	-3.884929	0.465644	-0.976798
C	-4.347006	1.895040	-0.730828
C	-3.294812	2.649507	0.067998
C	-2.947118	1.908277	1.349440
C	-4.717206	-0.621687	1.170189
C	-1.364253	0.075514	1.537278
C	-0.935289	-1.328557	1.159347
C	1.890750	1.636746	-0.414978
C	3.523142	-2.530585	0.263808
C	0.570106	2.219414	-0.869947
C	4.501653	-1.501922	0.783025
C	0.777171	3.598096	-1.478540
C	4.273579	-1.104711	2.232547
H	-3.043801	-1.201472	0.022324
H	-3.013433	0.476075	-1.638034
H	-4.658695	-0.112764	-1.485679
H	-4.535134	2.393377	-1.683574
H	-5.296092	1.899936	-0.186749
H	-3.645789	3.649562	0.329995
H	-2.390383	2.776942	-0.534590
H	-3.812243	1.897394	2.019010
H	-2.147334	2.415467	1.880198
H	-5.289684	0.250493	1.485220
H	-4.409266	-1.163853	2.064931
H	-5.386953	-1.268720	0.603372
H	-1.710471	-2.075246	1.330502
H	-0.086476	-1.612712	1.776917
H	2.594453	1.570161	-1.247877
H	2.341499	2.261821	0.355478
H	3.563883	-3.438837	0.864222
H	3.750956	-2.798390	-0.770155
H	-0.109360	2.292324	-0.019459
H	0.099599	1.560841	-1.604355
H	4.504439	-0.620282	0.136086
H	5.492568	-1.951279	0.676530
H	-0.173996	4.029160	-1.790171
H	1.231198	4.286164	-0.763621
H	1.423882	3.555995	-2.356209
H	3.329447	-0.578863	2.373095
H	5.067107	-0.443188	2.579975
H	4.266797	-1.979849	2.884641

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	1.833939
S1	P3	2.076506
S2	P3	1.924697
P3	O6	1.598159
P3	O5	1.602600
O4	C14	1.230661
O5	C16	1.441835
O6	C17	1.445990
N7	C12	1.460367
N7	C8	1.467598
N7	C14	1.342760
C8	H22	1.087212
C8	C9	1.528916
C8	C13	1.524156
C9	H23	1.094005
C9	H24	1.091893
C9	C10	1.522232
C10	C11	1.521334
C10	H25	1.091539
C10	H26	1.093988
C11	H27	1.091759
C11	H28	1.094232
C11	C12	1.520660
C12	H29	1.094022
C12	H30	1.085634
C13	H32	1.090566
C13	H31	1.089804
C13	H33	1.090181
C14	C15	1.516000
C15	H34	1.089837
C15	H35	1.087483
C16	H37	1.089723
C16	H36	1.092407
C16	C18	1.513473
C17	H39	1.092107
C17	H38	1.089531
C17	C19	1.511694
C18	C20	1.521192
C18	H41	1.092909
C18	H40	1.091018
C19	H43	1.093241
C19	C21	1.520167
C19	H42	1.093539
C20	H44	1.089793
C20	H45	1.091186
C20	H46	1.091014
C21	H47	1.089796
C21	H49	1.091393
C21	H48	1.089957

Solvation input


CPCM Dielectric	-0.03685724Eh
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	-1968.77502261	Eh
Nuclear Repulsion	2466.50230397	Eh
Electronic Energy	-4435.27732658	Eh
One Electron Energy	-7613.19455018	Eh
Two Electron Energy	3177.91722359	Eh
Potential Energy	-3931.54651256	Eh
Kinetic Energy	1962.77148995	Eh
Virial Ratio	2.00305870
Dispersion correction	-0.028905702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.19428	10.48524	-1.70904
y	17.29939	-17.19440	0.10499
z	7.48020	-7.10851	0.37170
μ [Debye]			4.45359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77502261	Eh
Final Single Point Energy	-1968.80392831
CPCM Dielectric	-0.03685724	Eh
Nuclear Repulsion	2466.50230397	Eh
Dispersion correction	-0.028905702	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License