piperophos_CONF1563_water

Title:	piperophos_CONF1563_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366747
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_CONF1563_water
S	-0.300214	-1.846015	-0.016232
S	1.862631	-1.378212	-2.448128
P	1.170039	-0.616864	-0.822190
O	-0.298307	1.163570	2.102555
O	0.416230	0.784516	-0.932431
O	2.232572	-0.317220	0.338714
N	-2.268422	0.646914	1.121731
C	-3.263091	-0.318708	0.640951
C	-3.609692	-0.016262	-0.816782
C	-4.042559	1.428633	-1.023652
C	-2.983963	2.373839	-0.474459
C	-2.650978	2.048765	0.973997
C	-4.486035	-0.347357	1.549650
C	-1.068908	0.328791	1.628226
C	-0.622020	-1.122809	1.633975
C	0.921230	1.883593	-1.729120
C	3.445537	-1.074656	0.509929
C	1.026221	3.138857	-0.895647
C	3.208602	-2.463726	1.061226
C	2.108074	3.102391	0.172181
C	4.535404	-3.161532	1.318929
H	-2.825738	-1.312814	0.671549
H	-2.727280	-0.220748	-1.430341
H	-4.389409	-0.708347	-1.141496
H	-4.207242	1.618764	-2.085956
H	-4.998284	1.615141	-0.524979
H	-3.320652	3.411114	-0.528765
H	-2.074941	2.300933	-1.078395
H	-3.515102	2.254381	1.611767
H	-1.841920	2.678927	1.331194
H	-5.171539	-1.123642	1.208926
H	-5.036015	0.593112	1.559654
H	-4.201341	-0.583466	2.575362
H	-1.363189	-1.785744	2.083640
H	0.281895	-1.199060	2.233981
H	0.214911	2.019686	-2.547900
H	1.890086	1.626829	-2.164436
H	3.978044	-1.119840	-0.442969
H	4.044021	-0.482313	1.201712
H	0.054303	3.369181	-0.450321
H	1.235549	3.949204	-1.598948
H	2.619115	-3.051440	0.353447
H	2.630769	-2.399428	1.986504
H	2.225799	4.084890	0.629818
H	1.876474	2.401958	0.972821
H	3.072824	2.820782	-0.253324
H	5.141541	-2.613542	2.041934
H	5.118613	-3.258210	0.401867
H	4.376655	-4.164124	1.714286

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	1.830237
S1	P3	2.078948
S2	P3	1.924320
P3	O6	1.602018
P3	O5	1.595070
O4	C14	1.231125
O5	C16	1.448347
O6	C17	1.440246
N7	C12	1.460603
N7	C8	1.467291
N7	C14	1.340363
C8	H22	1.086490
C8	C9	1.528591
C8	C13	1.523859
C9	H24	1.091961
C9	H23	1.094038
C9	C10	1.522462
C10	C11	1.521727
C10	H25	1.091678
C10	H26	1.094016
C11	C12	1.521373
C11	H27	1.091901
C11	H28	1.093789
C12	H29	1.093498
C12	H30	1.085941
C13	H32	1.089523
C13	H31	1.090242
C13	H33	1.090359
C14	C15	1.518843
C15	H34	1.091335
C15	H35	1.087605
C16	C18	1.510426
C16	H37	1.092753
C16	H36	1.089866
C17	H39	1.089778
C17	C19	1.513136
C17	H38	1.092529
C18	H40	1.093613
C18	C20	1.520524
C18	H41	1.093212
C19	H43	1.092778
C19	C21	1.521101
C19	H42	1.092636
C20	H44	1.090227
C20	H45	1.088701
C20	H46	1.091376
C21	H49	1.089357
C21	H47	1.091069
C21	H48	1.091092

Solvation input


CPCM Dielectric	-0.03787279Eh
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	-1968.77489105	Eh
Nuclear Repulsion	2507.08939221	Eh
Electronic Energy	-4475.86428326	Eh
One Electron Energy	-7694.73655462	Eh
Two Electron Energy	3218.87227136	Eh
Potential Energy	-3931.55179728	Eh
Kinetic Energy	1962.77690622	Eh
Virial Ratio	2.00305587
Dispersion correction	-0.030291828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.21781	5.64775	-1.57006
y	11.22325	-11.10952	0.11373
z	8.76357	-8.17886	0.58472
μ [Debye]			4.26835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77489105	Eh
Final Single Point Energy	-1968.80518288
CPCM Dielectric	-0.03787279	Eh
Nuclear Repulsion	2507.08939221	Eh
Dispersion correction	-0.030291828	Eh

Report data

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