piperophos_CONF1012_water

Title:	piperophos_CONF1012_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366792
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_CONF1012_water
S	-0.344054	-1.815215	0.084474
S	1.919612	-0.719219	-2.236565
P	1.311390	-0.645308	-0.411190
O	-1.454424	0.903106	-2.032777
O	0.881721	0.788454	0.148548
O	2.328451	-1.141512	0.718738
N	-2.689570	0.592330	-0.165725
C	-3.253372	-0.245326	0.898597
C	-4.774744	-0.078686	0.921364
C	-5.203452	1.379870	1.020674
C	-4.547577	2.198356	-0.082682
C	-3.039738	2.006832	-0.077043
C	-2.612764	0.055248	2.249567
C	-1.896283	0.159766	-1.156351
C	-1.517017	-1.310594	-1.217242
C	1.401352	2.024934	-0.388753
C	3.136414	-2.330007	0.563261
C	2.796996	2.326806	0.106233
C	4.550961	-1.985133	0.159694
C	2.910859	2.413439	1.619592
C	5.247688	-1.022258	1.107454
H	-3.049332	-1.286838	0.663521
H	-5.188504	-0.517308	0.009036
H	-5.174169	-0.657551	1.756754
H	-6.290514	1.452100	0.954755
H	-4.925270	1.790275	1.995590
H	-4.764668	3.261030	0.039664
H	-4.945971	1.902265	-1.057113
H	-2.614549	2.418950	0.842492
H	-2.580655	2.542371	-0.901663
H	-1.527817	-0.031977	2.197160
H	-2.970052	-0.664871	2.986186
H	-2.854320	1.050087	2.622841
H	-1.064718	-1.506255	-2.187912
H	-2.372012	-1.979226	-1.115610
H	0.694824	2.785236	-0.056325
H	1.370618	1.987652	-1.478900
H	3.116314	-2.820884	1.536579
H	2.681669	-3.009780	-0.161255
H	3.080380	3.282702	-0.341861
H	3.500264	1.588945	-0.290595
H	4.555643	-1.587579	-0.856934
H	5.097787	-2.930571	0.124717
H	2.696116	1.460282	2.103098
H	3.918096	2.706661	1.915551
H	2.219997	3.154862	2.025603
H	5.223017	-1.385139	2.136793
H	4.792273	-0.031131	1.091921
H	6.294102	-0.899144	0.827665

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	2.086830
S1	C15	1.823444
S2	P3	1.925459
P3	O6	1.599178
P3	O5	1.597997
O4	C14	1.231226
O5	C16	1.444850
O6	C17	1.445509
N7	C12	1.459897
N7	C8	1.467079
N7	C14	1.340804
C8	C9	1.530640
C8	C13	1.525072
C8	H22	1.087033
C9	H24	1.092017
C9	H23	1.093585
C9	C10	1.523496
C10	H26	1.093745
C10	H25	1.091451
C10	C11	1.522329
C11	H27	1.091500
C11	C12	1.519964
C11	H28	1.093574
C12	H30	1.085153
C12	H29	1.093696
C13	H32	1.090336
C13	H31	1.089709
C13	H33	1.089673
C14	C15	1.519707
C15	H34	1.088604
C15	H35	1.090144
C16	C18	1.511278
C16	H36	1.089839
C16	H37	1.091217
C17	H38	1.090281
C17	C19	1.510876
C17	H39	1.092615
C18	C20	1.520107
C18	H40	1.093084
C18	H41	1.093845
C19	H42	1.091606
C19	H43	1.092747
C19	C21	1.520133
C20	H44	1.090138
C20	H45	1.089999
C20	H46	1.091716
C21	H48	1.090861
C21	H47	1.091710
C21	H49	1.090147

Solvation input


CPCM Dielectric	-0.03692168Eh
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	-1968.77476402	Eh
Nuclear Repulsion	2465.52671794	Eh
Electronic Energy	-4434.30148196	Eh
One Electron Energy	-7611.77391870	Eh
Two Electron Energy	3177.47243674	Eh
Potential Energy	-3931.56325797	Eh
Kinetic Energy	1962.78849395	Eh
Virial Ratio	2.00304988
Dispersion correction	-0.028460794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13291	0.91647	-1.21644
y	12.33392	-12.76901	-0.43510
z	17.89739	-15.49550	2.40189
μ [Debye]			6.93222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77476402	Eh
Final Single Point Energy	-1968.80322482
CPCM Dielectric	-0.03692168	Eh
Nuclear Repulsion	2465.52671794	Eh
Dispersion correction	-0.028460794	Eh

Report data

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