piperophos_CONF1686_water

Title:	piperophos_CONF1686_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366729
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_CONF1686_water
S	-0.309347	-1.630205	-0.998522
S	2.738786	-0.859230	-1.862253
P	1.501583	-0.804124	-0.384500
O	-0.863787	-0.361618	2.342346
O	1.208653	0.648263	0.224444
O	1.827444	-1.659729	0.921321
N	-2.416895	0.299871	0.837746
C	-3.369945	-0.040220	-0.227995
C	-3.626608	1.172360	-1.121119
C	-4.018340	2.414904	-0.337230
C	-2.953109	2.707309	0.706969
C	-2.716465	1.506602	1.606758
C	-4.648176	-0.629787	0.354921
C	-1.510990	-0.568750	1.316936
C	-1.246491	-1.853919	0.554728
C	1.428186	1.869418	-0.507428
C	2.559247	-1.166845	2.068378
C	0.425978	2.089139	-1.619389
C	4.004218	-0.841136	1.768093
C	0.641603	3.446900	-2.269779
C	4.805358	-2.014361	1.228371
H	-2.912704	-0.794170	-0.865249
H	-2.718190	1.380731	-1.693893
H	-4.398715	0.903264	-1.844375
H	-4.133422	3.262539	-1.015241
H	-4.987015	2.271014	0.150153
H	-3.239534	3.552726	1.335493
H	-2.015999	2.982328	0.213979
H	-3.599691	1.330410	2.229746
H	-1.887816	1.705910	2.280103
H	-5.178397	0.073798	0.996898
H	-4.429534	-1.521204	0.944892
H	-5.324825	-0.920078	-0.449168
H	-2.159628	-2.370859	0.256882
H	-0.697128	-2.531077	1.204409
H	2.448299	1.875468	-0.897605
H	1.349817	2.656281	0.242727
H	2.041369	-0.303271	2.486510
H	2.494059	-1.978338	2.792757
H	-0.588426	2.030661	-1.221715
H	0.521384	1.301319	-2.370202
H	4.437231	-0.501242	2.712708
H	4.066799	0.011837	1.086694
H	-0.072231	3.605743	-3.077385
H	0.512458	4.257269	-1.550526
H	1.643326	3.534862	-2.693384
H	4.758251	-2.869598	1.904669
H	5.854734	-1.743540	1.113278
H	4.444217	-2.336651	0.251776

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	2.083003
S1	C15	1.827805
S2	P3	1.928072
P3	O6	1.594808
P3	O5	1.601889
O4	C14	1.230139
O5	C16	1.440504
O6	C17	1.447139
N7	C14	1.343424
N7	C8	1.469616
N7	C12	1.461958
C8	H22	1.087935
C8	C13	1.523566
C8	C9	1.527710
C9	H24	1.091632
C9	C10	1.520477
C9	H23	1.093943
C10	H25	1.091525
C10	H26	1.093882
C10	C11	1.520056
C11	H28	1.094006
C11	C12	1.518986
C11	H27	1.091701
C12	H30	1.086175
C12	H29	1.095101
C13	H33	1.090267
C13	H31	1.090092
C13	H32	1.091098
C14	C15	1.517425
C15	H34	1.090760
C15	H35	1.087395
C16	H36	1.092202
C16	H37	1.089967
C16	C18	1.512996
C17	H38	1.090317
C17	C19	1.511357
C17	H39	1.089723
C18	H40	1.091137
C18	H41	1.092466
C18	C20	1.520860
C19	C21	1.519731
C19	H42	1.093310
C19	H43	1.093519
C20	H45	1.091193
C20	H46	1.091159
C20	H44	1.089503
C21	H47	1.091342
C21	H48	1.089853
C21	H49	1.089969

Solvation input


CPCM Dielectric	-0.03717887Eh
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	-1968.77334994	Eh
Nuclear Repulsion	2493.54509869	Eh
Electronic Energy	-4462.31844862	Eh
One Electron Energy	-7667.19629807	Eh
Two Electron Energy	3204.87784945	Eh
Potential Energy	-3931.53938042	Eh
Kinetic Energy	1962.76603048	Eh
Virial Ratio	2.00306064
Dispersion correction	-0.029706597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.49487	11.01252	-2.48235
y	18.92237	-17.47805	1.44432
z	3.95404	-3.59863	0.35540
μ [Debye]			7.35562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77334994	Eh
Final Single Point Energy	-1968.80305653
CPCM Dielectric	-0.03717887	Eh
Nuclear Repulsion	2493.54509869	Eh
Dispersion correction	-0.029706597	Eh

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