piperophos_CONF1079_water

Title:	piperophos_CONF1079_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366787
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_CONF1079_water
S	-0.335918	-1.838631	-0.082908
S	1.978550	-0.516797	-2.229903
P	1.307433	-0.602011	-0.427545
O	-1.462463	1.020997	-2.048325
O	0.833396	0.773164	0.232691
O	2.305296	-1.162767	0.691229
N	-2.634090	0.598979	-0.163531
C	-3.208658	-0.306521	0.836409
C	-4.728050	-0.119469	0.868170
C	-5.136864	1.333250	1.077139
C	-4.461510	2.229072	0.047663
C	-2.957488	2.008381	0.036338
C	-2.565379	-0.115205	2.205427
C	-1.872892	0.226943	-1.202020
C	-1.488845	-1.235887	-1.360930
C	1.287217	2.067250	-0.221550
C	3.127113	-2.331997	0.490841
C	2.702576	2.371520	0.208673
C	4.469255	-2.107931	1.145911
C	2.924281	2.323653	1.711104
C	5.253912	-0.950937	0.547543
H	-3.019415	-1.330763	0.524230
H	-5.144221	-0.481097	-0.076369
H	-5.139722	-0.753972	1.655998
H	-6.222341	1.425440	1.007959
H	-4.863772	1.662156	2.083825
H	-4.658768	3.281780	0.260145
H	-4.863668	2.024816	-0.948812
H	-2.524109	2.335523	0.985624
H	-2.487005	2.598247	-0.744034
H	-2.917014	-0.895396	2.880967
H	-2.809631	0.844305	2.659978
H	-1.480597	-0.192452	2.140845
H	-1.023346	-1.360119	-2.336874
H	-2.346677	-1.908232	-1.321882
H	0.580030	2.768786	0.219841
H	1.188523	2.124065	-1.306615
H	2.610987	-3.185898	0.933284
H	3.249341	-2.522009	-0.578607
H	2.925956	3.373803	-0.166156
H	3.395510	1.697439	-0.302138
H	5.030024	-3.038363	1.028264
H	4.335695	-1.965040	2.221143
H	2.256752	3.011466	2.232674
H	2.759148	1.326696	2.119385
H	3.946661	2.608947	1.956798
H	4.754148	0.005817	0.702406
H	5.394618	-1.082394	-0.526531
H	6.240797	-0.876670	1.003580

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	2.085331
S1	C15	1.823700
S2	P3	1.925137
P3	O6	1.600573
P3	O5	1.597413
O4	C14	1.230937
O5	C16	1.444627
O6	C17	1.443135
N7	C12	1.459777
N7	C8	1.466267
N7	C14	1.340258
C8	C9	1.531192
C8	C13	1.524670
C8	H22	1.087355
C9	H24	1.092127
C9	H23	1.093676
C9	C10	1.523545
C10	H26	1.093698
C10	H25	1.091579
C10	C11	1.522636
C11	H27	1.091904
C11	C12	1.520169
C11	H28	1.093807
C12	H30	1.085485
C12	H29	1.093610
C13	H31	1.090275
C13	H33	1.089445
C13	H32	1.089466
C14	C15	1.520729
C15	H34	1.088389
C15	H35	1.090618
C16	H36	1.089538
C16	C18	1.510269
C16	H37	1.091025
C17	H39	1.093052
C17	C19	1.510188
C17	H38	1.091462
C18	H40	1.093145
C18	H41	1.093376
C18	C20	1.519455
C19	H42	1.092706
C19	H43	1.092877
C19	C21	1.520647
C20	H45	1.089902
C20	H46	1.089504
C20	H44	1.091200
C21	H47	1.090470
C21	H48	1.091198
C21	H49	1.089691

Solvation input


CPCM Dielectric	-0.03666828Eh
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	-1968.77516694	Eh
Nuclear Repulsion	2471.32384674	Eh
Electronic Energy	-4440.09901367	Eh
One Electron Energy	-7623.26237341	Eh
Two Electron Energy	3183.16335974	Eh
Potential Energy	-3931.56812814	Eh
Kinetic Energy	1962.79296120	Eh
Virial Ratio	2.00304780
Dispersion correction	-0.028823780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15156	0.89717	-1.25439
y	11.35577	-11.93160	-0.57583
z	18.50243	-16.02991	2.47252
μ [Debye]			7.19758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77516694	Eh
Final Single Point Energy	-1968.80399072
CPCM Dielectric	-0.03666828	Eh
Nuclear Repulsion	2471.32384674	Eh
Dispersion correction	-0.028823780	Eh

Report data

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