piperophos_CONF1421_water

Title:	piperophos_CONF1421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366762
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_CONF1421_water
S	-0.057655	1.756556	-0.579414
S	1.873580	0.140602	-2.907555
P	1.381905	0.318030	-1.057996
O	-1.819784	-1.086208	-2.056606
O	2.609230	0.807687	-0.164161
O	0.784418	-0.989701	-0.350925
N	-2.666572	-0.301043	-0.112159
C	-2.951386	0.781774	0.836668
C	-2.306919	0.463837	2.187100
C	-2.694445	-0.912799	2.711072
C	-2.403348	-1.976008	1.661228
C	-3.067707	-1.630938	0.337107
C	-4.447890	1.052070	0.939133
C	-2.000483	-0.158845	-1.267369
C	-1.439183	1.204381	-1.635263
C	2.535576	1.010994	1.266615
C	1.054519	-2.326167	-0.827910
C	2.805178	2.460687	1.598846
C	2.430040	-2.817810	-0.438877
C	2.785429	2.675450	3.104347
C	2.673399	-2.865114	1.060773
H	-2.495258	1.696132	0.467409
H	-1.219807	0.515150	2.072075
H	-2.586538	1.243716	2.898540
H	-2.147659	-1.126021	3.631339
H	-3.756702	-0.935309	2.971199
H	-2.760686	-2.954400	1.988129
H	-1.323206	-2.064831	1.509556
H	-4.155122	-1.661273	0.443686
H	-2.808515	-2.358875	-0.425101
H	-5.009785	0.212360	1.347600
H	-4.866840	1.296685	-0.037222
H	-4.614975	1.907231	1.594181
H	-2.183782	1.999262	-1.571596
H	-1.095147	1.165954	-2.667691
H	3.294060	0.365222	1.709638
H	1.565968	0.695674	1.660700
H	0.277070	-2.941756	-0.375176
H	0.922760	-2.355722	-1.910558
H	2.054584	3.097300	1.124488
H	3.775030	2.752367	1.191095
H	3.195455	-2.213966	-0.934030
H	2.524216	-3.823107	-0.857340
H	1.814118	2.421981	3.529425
H	3.536078	2.063087	3.604321
H	2.991383	3.715435	3.351942
H	1.903448	-3.448864	1.568066
H	2.685553	-1.871936	1.508567
H	3.635212	-3.328014	1.280643

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	2.090629
S1	C15	1.824372
S2	P3	1.922002
P3	O5	1.595316
P3	O6	1.602217
O4	C14	1.231076
O5	C16	1.447024
O6	C17	1.444511
N7	C14	1.341046
N7	C12	1.459921
N7	C8	1.467612
C8	C13	1.524166
C8	C9	1.529735
C8	H22	1.086488
C9	H24	1.092037
C9	H23	1.094384
C9	C10	1.523105
C10	H25	1.091481
C10	C11	1.522276
C10	H26	1.093875
C11	H28	1.094349
C11	H27	1.091699
C11	C12	1.521099
C12	H29	1.093047
C12	H30	1.085373
C13	H31	1.089809
C13	H33	1.090094
C13	H32	1.090241
C14	C15	1.519470
C15	H34	1.091016
C15	H35	1.088919
C16	H37	1.093101
C16	C18	1.511513
C16	H36	1.090224
C17	H38	1.090112
C17	C19	1.511661
C17	H39	1.091036
C18	H41	1.091765
C18	H40	1.092558
C18	C20	1.520870
C19	H42	1.093464
C19	H43	1.092979
C19	C21	1.520004
C20	H46	1.088710
C20	H44	1.090130
C20	H45	1.090154
C21	H48	1.089527
C21	H49	1.089818
C21	H47	1.091300

Solvation input


CPCM Dielectric	-0.04093132Eh
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	-1968.77420747	Eh
Nuclear Repulsion	2507.40998120	Eh
Electronic Energy	-4476.18418867	Eh
One Electron Energy	-7694.51989649	Eh
Two Electron Energy	3218.33570781	Eh
Potential Energy	-3931.55717909	Eh
Kinetic Energy	1962.78297162	Eh
Virial Ratio	2.00305242
Dispersion correction	-0.029473743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.52805	6.10199	-1.42606
y	-6.19361	6.65070	0.45709
z	31.06473	-27.19281	3.87192
μ [Debye]			10.55209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77420747	Eh
Final Single Point Energy	-1968.80368121
CPCM Dielectric	-0.04093132	Eh
Nuclear Repulsion	2507.4099812	Eh
Dispersion correction	-0.029473743	Eh

Report data

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