piperophos_CONF334_water

Title:	piperophos_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366695
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_CONF334_water
S	-0.078419	1.446831	0.805963
S	2.046717	1.277905	-1.885424
P	1.341070	0.409683	-0.317961
O	-1.697867	0.347357	-2.249852
O	2.386298	0.056114	0.839816
O	0.608028	-0.992002	-0.541307
N	-2.808731	-0.089230	-0.329872
C	-3.262268	0.278119	1.015552
C	-2.960977	-0.857832	1.993638
C	-3.503885	-2.199106	1.519689
C	-3.007317	-2.495021	0.111868
C	-3.334648	-1.352899	-0.837205
C	-4.731977	0.683704	1.005349
C	-1.971053	0.636269	-1.085112
C	-1.302193	1.858820	-0.481344
C	3.600643	0.794139	1.068576
C	0.877621	-1.848254	-1.671367
C	3.360908	2.125586	1.746177
C	2.209071	-2.558610	-1.568433
C	4.685000	2.812972	2.043083
C	2.361752	-3.430366	-0.332114
H	-2.699258	1.146136	1.348451
H	-1.876562	-0.929287	2.117930
H	-3.373981	-0.594076	2.969583
H	-3.193080	-2.988037	2.207020
H	-4.597742	-2.192076	1.530745
H	-3.457077	-3.410727	-0.276570
H	-1.923969	-2.651089	0.123583
H	-4.417200	-1.269104	-0.967644
H	-2.914510	-1.542944	-1.819960
H	-4.896659	1.519418	0.324408
H	-5.028814	1.005334	2.003851
H	-5.397507	-0.127454	0.710435
H	-2.006380	2.544542	-0.008874
H	-0.803007	2.407522	-1.278451
H	4.127974	0.928884	0.121195
H	4.205141	0.143871	1.699956
H	0.051764	-2.560386	-1.673866
H	0.820575	-1.262438	-2.590314
H	2.801469	1.971427	2.671821
H	2.751253	2.767793	1.105554
H	3.022938	-1.830631	-1.624551
H	2.295608	-3.175154	-2.466885
H	4.523513	3.771675	2.534493
H	5.310747	2.206604	2.699764
H	5.248737	3.002132	1.128347
H	1.573350	-4.183314	-0.278211
H	2.330666	-2.847710	0.588473
H	3.316663	-3.956295	-0.349892

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	2.086583
S1	C15	1.823326
S2	P3	1.925795
P3	O6	1.597484
P3	O5	1.599362
O4	C14	1.230740
O5	C16	1.439321
O6	C17	1.443220
N7	C14	1.341060
N7	C8	1.466563
N7	C12	1.459738
C8	C13	1.524680
C8	H22	1.086856
C8	C9	1.528991
C9	C10	1.522627
C9	H23	1.093851
C9	H24	1.092066
C10	H25	1.091529
C10	H26	1.093935
C10	C11	1.521876
C11	H28	1.094595
C11	C12	1.520634
C11	H27	1.091644
C12	H29	1.093597
C12	H30	1.085560
C13	H33	1.089900
C13	H31	1.090513
C13	H32	1.090213
C14	C15	1.518730
C15	H34	1.090560
C15	H35	1.088871
C16	H37	1.089453
C16	H36	1.092596
C16	C18	1.513065
C17	C19	1.512600
C17	H39	1.091283
C17	H38	1.090494
C18	H40	1.092499
C18	C20	1.521142
C18	H41	1.092935
C19	H42	1.093381
C19	H43	1.093083
C19	C21	1.520446
C20	H46	1.091019
C20	H44	1.089345
C20	H45	1.091087
C21	H49	1.090308
C21	H48	1.089924
C21	H47	1.091519

Solvation input


CPCM Dielectric	-0.03634371Eh
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	-1968.77520300	Eh
Nuclear Repulsion	2481.19602628	Eh
Electronic Energy	-4449.97122928	Eh
One Electron Energy	-7642.99264955	Eh
Two Electron Energy	3193.02142027	Eh
Potential Energy	-3931.56753878	Eh
Kinetic Energy	1962.79233578	Eh
Virial Ratio	2.00304814
Dispersion correction	-0.028337222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05151	4.06854	-0.98297
y	-12.56363	11.91167	-0.65196
z	13.01042	-10.56413	2.44630
μ [Debye]			6.90305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.775203	Eh
Final Single Point Energy	-1968.80354022
CPCM Dielectric	-0.03634371	Eh
Nuclear Repulsion	2481.19602628	Eh
Dispersion correction	-0.028337222	Eh

Report data

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