piperophos_CONF1240_gas

Title:	piperophos_CONF1240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366957
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_CONF1240_gas
S	-0.305883	-1.610501	0.065744
S	2.060953	-0.423044	-2.064637
P	1.448140	-0.502624	-0.246866
O	-1.314456	1.405793	-1.539990
O	1.197654	0.862927	0.527670
O	2.379484	-1.261366	0.814094
N	-2.846670	0.646657	-0.062726
C	-3.446637	-0.404736	0.752693
C	-4.969309	-0.369782	0.588843
C	-5.552434	1.012442	0.859932
C	-4.847026	2.058896	0.006615
C	-3.338204	1.991637	0.194938
C	-3.003991	-0.309446	2.211172
C	-1.842214	0.476870	-0.958767
C	-1.357859	-0.933873	-1.257127
C	1.384051	2.172610	-0.034672
C	3.065255	-2.467770	0.448436
C	2.604496	2.844528	0.556051
C	4.536113	-2.203685	0.204895
C	3.917394	2.152748	0.220281
C	5.275304	-1.670277	1.423149
H	-3.103754	-1.368607	0.380401
H	-5.215567	-0.667685	-0.434976
H	-5.418029	-1.115569	1.249257
H	-6.624919	1.010350	0.655758
H	-5.445854	1.266945	1.918731
H	-5.196661	3.062632	0.258010
H	-5.082065	1.897467	-1.049472
H	-3.074240	2.293148	1.214734
H	-2.830301	2.675879	-0.478272
H	-3.359177	0.596356	2.701903
H	-1.917353	-0.330602	2.280844
H	-3.394465	-1.158234	2.773534
H	-0.774027	-0.896095	-2.176870
H	-2.163802	-1.653820	-1.400744
H	0.476822	2.728727	0.197534
H	1.460575	2.104618	-1.121501
H	2.923196	-3.159269	1.281309
H	2.610055	-2.916443	-0.438921
H	2.489425	2.933200	1.639380
H	2.615281	3.866591	0.166131
H	4.636669	-1.518227	-0.639672
H	4.983649	-3.149466	-0.113767
H	3.978683	1.165472	0.677144
H	4.036532	2.024662	-0.855925
H	4.765119	2.731673	0.586335
H	6.328810	-1.507573	1.197550
H	5.221521	-2.370081	2.258905
H	4.862240	-0.720928	1.761912

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	2.098026
S1	C15	1.820568
S2	P3	1.919939
P3	O6	1.602725
P3	O5	1.589773
O4	C14	1.216243
O5	C16	1.437443
O6	C17	1.435060
N7	C12	1.454980
N7	C14	1.356705
N7	C8	1.459553
C8	C9	1.531861
C8	C13	1.527147
C8	H22	1.088677
C9	H24	1.092563
C9	H23	1.094347
C9	C10	1.524489
C10	H26	1.094160
C10	H25	1.091749
C10	C11	1.523423
C11	C12	1.522016
C11	H28	1.093902
C11	H27	1.092213
C12	H29	1.095705
C12	H30	1.085985
C13	H31	1.089702
C13	H33	1.090487
C13	H32	1.089075
C14	C15	1.521123
C15	H34	1.090052
C15	H35	1.090181
C16	H37	1.091639
C16	H36	1.089151
C16	C18	1.513246
C17	C19	1.514093
C17	H39	1.093580
C17	H38	1.091801
C18	C20	1.521513
C18	H40	1.093026
C18	H41	1.093968
C19	H42	1.092363
C19	H43	1.093771
C19	C21	1.521535
C20	H46	1.089857
C20	H44	1.089584
C20	H45	1.090330
C21	H48	1.091378
C21	H47	1.089607
C21	H49	1.089333

Total SCF energy

	Value	Units
Total Energy	-1968.75921206	Eh
Nuclear Repulsion	2439.85441311	Eh
Electronic Energy	-4408.61362517	Eh
One Electron Energy	-7559.33924208	Eh
Two Electron Energy	3150.72561692	Eh
Potential Energy	-3931.59010724	Eh
Kinetic Energy	1962.83089518	Eh
Virial Ratio	2.00302029
Dispersion correction	-0.027539392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.70584	2.62982	-1.07603
y	7.54137	-7.89739	-0.35602
z	13.76251	-12.68354	1.07896
μ [Debye]			3.97752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75921206	Eh
Final Single Point Energy	-1968.78675145
Nuclear Repulsion	2439.85441311	Eh
Dispersion correction	-0.027539392	Eh

Report data

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