piperophos_CONF1631_water

Title:	piperophos_CONF1631_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366738
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_CONF1631_water
S	-0.512051	1.824486	0.141933
S	2.115943	0.792185	-1.791615
P	1.227293	0.707359	-0.084757
O	-1.304749	-0.862732	-2.171336
O	2.048650	1.243231	1.180879
O	0.755125	-0.733206	0.421105
N	-2.802402	-0.552993	-0.506253
C	-3.454508	0.271384	0.517683
C	-3.045615	-0.230628	1.903963
C	-3.310256	-1.719797	2.087113
C	-2.662528	-2.516065	0.961905
C	-3.087318	-1.981342	-0.397891
C	-4.965049	0.318177	0.321339
C	-1.860301	-0.123233	-1.359634
C	-1.457398	1.341304	-1.342559
C	3.072454	2.253566	1.064756
C	1.653963	-1.865255	0.344919
C	4.446834	1.624234	1.030088
C	1.279025	-2.785371	-0.793762
C	5.525963	2.691634	0.933687
C	2.181133	-4.009751	-0.803314
H	-3.101908	1.294548	0.418265
H	-1.978312	-0.033551	2.038514
H	-3.573964	0.354192	2.660029
H	-2.924913	-2.046670	3.054799
H	-4.386544	-1.915078	2.101078
H	-2.936139	-3.571123	1.025631
H	-1.572689	-2.463918	1.046035
H	-4.158601	-2.139061	-0.543261
H	-2.582975	-2.511221	-1.199846
H	-5.218642	0.701121	-0.667340
H	-5.400307	0.993289	1.058567
H	-5.448352	-0.650798	0.441764
H	-2.312330	2.017788	-1.373698
H	-0.850532	1.540882	-2.223957
H	2.955202	2.895273	1.938236
H	2.902815	2.866971	0.176550
H	2.689219	-1.528254	0.245244
H	1.566805	-2.373983	1.304749
H	4.514568	0.948338	0.174620
H	4.594237	1.022011	1.929609
H	1.366227	-2.249215	-1.740302
H	0.235707	-3.092202	-0.689216
H	5.416944	3.286304	0.025334
H	5.491530	3.375304	1.783394
H	6.517710	2.241000	0.914353
H	1.927515	-4.673197	-1.628610
H	2.087372	-4.581516	0.120331
H	3.229681	-3.731765	-0.915867

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	2.079586
S1	C15	1.825065
S2	P3	1.926203
P3	O6	1.598145
P3	O5	1.601131
O4	C14	1.230592
O5	C16	1.443065
O6	C17	1.447497
N7	C12	1.460514
N7	C14	1.341830
N7	C8	1.467407
C8	C9	1.530027
C8	C13	1.523967
C8	H22	1.086773
C9	H23	1.093654
C9	H24	1.092155
C9	C10	1.523550
C10	C11	1.523052
C10	H26	1.093950
C10	H25	1.091674
C11	H27	1.091820
C11	H28	1.094325
C11	C12	1.521651
C12	H29	1.092545
C12	H30	1.085479
C13	H32	1.090289
C13	H31	1.090157
C13	H33	1.089494
C14	C15	1.519043
C15	H35	1.088568
C15	H34	1.090646
C16	C18	1.512012
C16	H36	1.090185
C16	H37	1.092682
C17	H38	1.093279
C17	H39	1.089805
C17	C19	1.511220
C18	H41	1.092492
C18	H40	1.092359
C18	C20	1.520906
C19	H42	1.091332
C19	H43	1.092514
C19	C21	1.520854
C20	H44	1.091157
C20	H46	1.089498
C20	H45	1.091143
C21	H47	1.088851
C21	H49	1.090595
C21	H48	1.090333

Solvation input


CPCM Dielectric	-0.03809871Eh
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	-1968.77444111	Eh
Nuclear Repulsion	2468.06862934	Eh
Electronic Energy	-4436.84307045	Eh
One Electron Energy	-7616.90202412	Eh
Two Electron Energy	3180.05895367	Eh
Potential Energy	-3931.57070271	Eh
Kinetic Energy	1962.79626160	Eh
Virial Ratio	2.00304575
Dispersion correction	-0.028166405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38274	1.20935	-1.17339
y	-13.68886	14.00728	0.31842
z	11.34281	-8.90621	2.43660
μ [Debye]			6.92155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77444111	Eh
Final Single Point Energy	-1968.80260751
CPCM Dielectric	-0.03809871	Eh
Nuclear Repulsion	2468.06862934	Eh
Dispersion correction	-0.028166405	Eh

Report data

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