piperophos_CONF1446_gas

Title:	piperophos_CONF1446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366947
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_CONF1446_gas
S	-0.499880	-1.889316	-0.681988
S	2.144461	-0.701118	-2.535529
P	1.355727	-0.948835	-0.803637
O	-1.288595	1.580513	-1.777997
O	1.155650	0.379714	0.070220
O	2.078258	-1.985564	0.184968
N	-2.422870	0.785541	0.007202
C	-2.976983	-0.295686	0.815820
C	-4.472872	-0.050481	1.039546
C	-4.761620	1.335155	1.604119
C	-4.120782	2.402579	0.726544
C	-2.637212	2.125503	0.532091
C	-2.202913	-0.478369	2.119061
C	-1.724464	0.637297	-1.144952
C	-1.500179	-0.763087	-1.704582
C	1.645553	1.684472	-0.281085
C	3.482430	-2.253915	0.105239
C	2.255812	2.337362	0.939776
C	4.323750	-1.140242	0.695498
C	1.293131	2.473437	2.110091
C	4.009963	-0.837759	2.152943
H	-2.886300	-1.225451	0.257439
H	-4.990184	-0.160234	0.081506
H	-4.865683	-0.827526	1.699504
H	-5.839823	1.491349	1.674984
H	-4.375133	1.416448	2.624625
H	-4.247055	3.394046	1.166892
H	-4.610227	2.424533	-0.251415
H	-2.109101	2.231225	1.486217
H	-2.195550	2.838395	-0.157755
H	-2.311303	0.368452	2.796690
H	-1.142575	-0.615684	1.913725
H	-2.561860	-1.364052	2.643972
H	-1.016399	-0.647560	-2.673744
H	-2.440928	-1.293080	-1.867036
H	0.799642	2.261685	-0.653978
H	2.374615	1.606364	-1.090493
H	3.623747	-3.180043	0.663968
H	3.762284	-2.436632	-0.935326
H	2.599121	3.327539	0.626489
H	3.149952	1.788940	1.248145
H	4.219949	-0.240566	0.081654
H	5.369598	-1.444170	0.595376
H	0.392689	3.016994	1.816733
H	0.982377	1.500030	2.488851
H	1.753337	3.017361	2.934700
H	4.157095	-1.718473	2.780293
H	2.980100	-0.507495	2.283331
H	4.660264	-0.051412	2.536407

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	2.083886
S1	C15	1.820629
S2	P3	1.919092
P3	O6	1.604431
P3	O5	1.602716
O4	C14	1.216710
O5	C16	1.437294
O6	C17	1.431806
N7	C14	1.355436
N7	C12	1.454974
N7	C8	1.459437
C8	C9	1.532274
C8	H22	1.088336
C8	C13	1.526759
C9	H24	1.092540
C9	H23	1.094303
C9	C10	1.523846
C10	C11	1.523222
C10	H26	1.094264
C10	H25	1.091760
C11	H27	1.092180
C11	H28	1.093820
C11	C12	1.521697
C12	H30	1.085895
C12	H29	1.095644
C13	H31	1.089970
C13	H32	1.088731
C13	H33	1.090325
C14	C15	1.524652
C15	H35	1.091922
C15	H34	1.089341
C16	C18	1.513005
C16	H37	1.092142
C16	H36	1.089858
C17	H39	1.092922
C17	H38	1.090808
C17	C19	1.515418
C18	C20	1.521482
C18	H41	1.093318
C18	H40	1.093828
C19	H43	1.093707
C19	C21	1.521218
C19	H42	1.094073
C20	H46	1.089781
C20	H44	1.091929
C20	H45	1.089747
C21	H49	1.090081
C21	H47	1.091271
C21	H48	1.089354

Total SCF energy

	Value	Units
Total Energy	-1968.75783487	Eh
Nuclear Repulsion	2493.61653113	Eh
Electronic Energy	-4462.37436600	Eh
One Electron Energy	-7666.50765730	Eh
Two Electron Energy	3204.13329130	Eh
Potential Energy	-3931.58673946	Eh
Kinetic Energy	1962.82890458	Eh
Virial Ratio	2.00302060
Dispersion correction	-0.030105940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.59988	5.02513	-0.57475
y	15.01204	-15.02194	-0.00990
z	26.52927	-24.89253	1.63674
μ [Debye]			4.40938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75783487	Eh
Final Single Point Energy	-1968.78794081
Nuclear Repulsion	2493.61653113	Eh
Dispersion correction	-0.030105940	Eh

Report data

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