piperophos_CONF1496_gas

Title:	piperophos_CONF1496_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366944
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_CONF1496_gas
S	0.163308	0.982306	0.584059
S	2.325633	1.269557	-2.024808
P	1.934692	0.368060	-0.374785
O	-1.561211	-0.705514	-2.019767
O	2.931030	0.561198	0.860867
O	1.905846	-1.222894	-0.416008
N	-2.873972	-0.216227	-0.244706
C	-3.186332	0.554137	0.955663
C	-3.085738	-0.350827	2.187251
C	-3.918815	-1.619290	2.050999
C	-3.559250	-2.347803	0.762398
C	-3.676423	-1.415280	-0.435102
C	-4.534476	1.259808	0.834242
C	-1.831677	0.019100	-1.079577
C	-0.970645	1.241455	-0.819493
C	3.819083	1.682501	0.954661
C	1.643755	-1.958189	-1.624175
C	3.134008	2.936366	1.458005
C	1.334958	-3.388616	-1.242721
C	2.534845	2.794843	2.848882
C	0.057454	-3.539984	-0.430747
H	-2.435373	1.332629	1.077927
H	-2.034446	-0.620844	2.322303
H	-3.382360	0.215564	3.073201
H	-3.754453	-2.264718	2.915901
H	-4.985924	-1.375354	2.051972
H	-4.208549	-3.212842	0.611026
H	-2.534765	-2.725551	0.821874
H	-4.722724	-1.128435	-0.583154
H	-3.351177	-1.903650	-1.348954
H	-4.708705	1.883826	1.711381
H	-5.372547	0.567463	0.757540
H	-4.555412	1.904011	-0.045137
H	-1.544526	2.140639	-0.596246
H	-0.378143	1.443369	-1.712509
H	4.282215	1.863389	-0.018177
H	4.598549	1.362905	1.647858
H	0.805417	-1.515507	-2.164770
H	2.527055	-1.903735	-2.263837
H	2.371414	3.248282	0.739871
H	3.888309	3.728335	1.458311
H	2.184762	-3.815329	-0.703983
H	1.248706	-3.953116	-2.174679
H	2.077337	3.729514	3.172003
H	1.763231	2.026724	2.879793
H	3.297412	2.529477	3.583419
H	-0.801128	-3.163019	-0.987140
H	0.115345	-2.989240	0.508412
H	-0.129544	-4.586629	-0.189746

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	2.105821
S1	C15	1.822900
S2	P3	1.920445
P3	O6	1.591749
P3	O5	1.599008
O4	C14	1.217446
O5	C16	1.433442
O6	C17	1.438408
N7	C14	1.356012
N7	C8	1.460108
N7	C12	1.455303
C8	C9	1.531629
C8	H22	1.088548
C8	C13	1.526502
C9	H24	1.092562
C9	H23	1.093784
C9	C10	1.523673
C10	C11	1.523322
C10	H25	1.091626
C10	H26	1.094636
C11	H28	1.093527
C11	C12	1.522280
C11	H27	1.092152
C12	H30	1.086009
C12	H29	1.094964
C13	H32	1.089765
C13	H31	1.090471
C13	H33	1.090295
C14	C15	1.517620
C15	H35	1.090553
C15	H34	1.089821
C16	C18	1.514880
C16	H36	1.092532
C16	H37	1.090977
C17	H39	1.091949
C17	C19	1.512278
C17	H38	1.091339
C18	H41	1.093702
C18	H40	1.092958
C18	C20	1.521040
C19	C21	1.521260
C19	H43	1.092998
C19	H42	1.092927
C20	H46	1.091546
C20	H44	1.089647
C20	H45	1.089197
C21	H48	1.090271
C21	H49	1.090191
C21	H47	1.090339

Total SCF energy

	Value	Units
Total Energy	-1968.76003348	Eh
Nuclear Repulsion	2457.47964717	Eh
Electronic Energy	-4426.23968065	Eh
One Electron Energy	-7594.28352051	Eh
Two Electron Energy	3168.04383986	Eh
Potential Energy	-3931.59105457	Eh
Kinetic Energy	1962.83102109	Eh
Virial Ratio	2.00302064
Dispersion correction	-0.028050161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.20896	18.22190	-0.98706
y	-7.28436	7.47106	0.18670
z	15.34484	-14.03822	1.30662
μ [Debye]			4.18926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76003348	Eh
Final Single Point Energy	-1968.78808364
Nuclear Repulsion	2457.47964717	Eh
Dispersion correction	-0.028050161	Eh

Report data

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