piperophos_CONF1632_water

Title:	piperophos_CONF1632_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366737
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_CONF1632_water
S	-0.422997	1.500748	-1.437134
S	2.229970	-0.039985	-2.609243
P	1.190165	0.258379	-1.019968
O	-0.700972	0.600345	2.137123
O	1.940320	0.894756	0.242007
O	0.501126	-1.016407	-0.351152
N	-2.328863	-0.174550	0.774631
C	-3.241013	-0.049135	-0.366952
C	-4.683789	-0.098570	0.144377
C	-4.962661	-1.330268	0.996922
C	-3.944381	-1.437569	2.124668
C	-2.526241	-1.374539	1.580300
C	-2.967270	-1.099437	-1.437970
C	-1.376827	0.704525	1.113292
C	-1.101086	1.897379	0.214267
C	2.981593	1.882610	0.126158
C	1.123307	-2.321591	-0.334411
C	4.147365	1.464238	0.992565
C	2.235881	-2.440467	0.681502
C	5.274143	2.482720	0.920504
C	1.794872	-2.191288	2.114723
H	-3.093884	0.927409	-0.822441
H	-4.876087	0.801974	0.734476
H	-5.358267	-0.061605	-0.713722
H	-5.975375	-1.279289	1.401085
H	-4.921833	-2.233102	0.380879
H	-4.069651	-2.373804	2.672335
H	-4.092835	-0.626133	2.842955
H	-2.327674	-2.251511	0.957308
H	-1.797208	-1.392103	2.384952
H	-1.934716	-1.052665	-1.780133
H	-3.610063	-0.910894	-2.298259
H	-3.165839	-2.116107	-1.100049
H	-0.404033	2.552251	0.731407
H	-2.000740	2.479877	0.008858
H	2.568109	2.839734	0.448979
H	3.295230	1.982462	-0.915903
H	0.308901	-3.005522	-0.096093
H	1.482090	-2.557906	-1.338325
H	4.507428	0.486994	0.660960
H	3.812158	1.350380	2.026246
H	3.066210	-1.781833	0.412661
H	2.620774	-3.459352	0.586859
H	6.102020	2.189460	1.565218
H	5.663921	2.575079	-0.094191
H	4.941585	3.471353	1.240271
H	1.473282	-1.163161	2.274877
H	2.613047	-2.385623	2.807914
H	0.966052	-2.845390	2.391442

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	1.828728
S1	P3	2.078413
S2	P3	1.922501
P3	O5	1.600090
P3	O6	1.595985
O4	C14	1.231204
O5	C16	1.439974
O6	C17	1.445993
N7	C14	1.339342
N7	C8	1.466615
N7	C12	1.458778
C8	C9	1.531504
C8	H22	1.087546
C8	C13	1.524844
C9	H23	1.093698
C9	H24	1.092072
C9	C10	1.523707
C10	C11	1.523226
C10	H25	1.091575
C10	H26	1.093748
C11	H28	1.093802
C11	C12	1.520339
C11	H27	1.091864
C12	H30	1.085939
C12	H29	1.093905
C13	H31	1.088775
C13	H33	1.089605
C13	H32	1.090334
C14	C15	1.518940
C15	H34	1.087278
C15	H35	1.091272
C16	H37	1.092808
C16	H36	1.091453
C16	C18	1.511529
C17	H39	1.091977
C17	H38	1.089869
C17	C19	1.511301
C18	H40	1.092984
C18	H41	1.092622
C18	C20	1.520568
C19	H43	1.093264
C19	C21	1.520099
C19	H42	1.093399
C20	H46	1.090982
C20	H44	1.089513
C20	H45	1.090900
C21	H48	1.089812
C21	H47	1.089089
C21	H49	1.091497

Solvation input


CPCM Dielectric	-0.03787047Eh
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	-1968.77421533	Eh
Nuclear Repulsion	2491.34558910	Eh
Electronic Energy	-4460.11980443	Eh
One Electron Energy	-7663.21502713	Eh
Two Electron Energy	3203.09522270	Eh
Potential Energy	-3931.57000435	Eh
Kinetic Energy	1962.79578902	Eh
Virial Ratio	2.00304587
Dispersion correction	-0.029654928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.96017	3.32155	-1.63862
y	-9.72393	9.41524	-0.30869
z	16.92715	-16.61409	0.31306
μ [Debye]			4.31235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77421533	Eh
Final Single Point Energy	-1968.80387026
CPCM Dielectric	-0.03787047	Eh
Nuclear Repulsion	2491.3455891	Eh
Dispersion correction	-0.029654928	Eh

Report data

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