piperophos_CONF503_gas

Title:	piperophos_CONF503_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366897
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_CONF503_gas
S	0.574165	-0.707806	1.306085
S	0.388180	0.094820	-2.042414
P	1.485376	-0.092413	-0.477482
O	-1.022057	2.468486	0.321558
O	2.294815	1.188749	0.007971
O	2.625515	-1.216978	-0.562489
N	-2.418130	0.696008	0.503440
C	-2.795198	-0.594712	1.071091
C	-2.948702	-1.620265	-0.053879
C	-3.915624	-1.150196	-1.133369
C	-3.495285	0.218658	-1.652907
C	-3.320212	1.215203	-0.515192
C	-4.036965	-0.480209	1.952731
C	-1.293589	1.384974	0.803567
C	-0.323172	0.794530	1.820920
C	2.445259	2.402402	-0.745498
C	2.523882	-2.364666	-1.412577
C	2.357327	3.580682	0.197948
C	1.657601	-3.454186	-0.813174
C	3.404032	3.571528	1.302666
C	2.157205	-3.978655	0.524803
H	-1.984870	-0.945243	1.705493
H	-1.961651	-1.782063	-0.497284
H	-3.271804	-2.573831	0.371136
H	-3.939901	-1.874241	-1.950265
H	-4.935391	-1.105058	-0.737404
H	-4.233376	0.608854	-2.357443
H	-2.548783	0.131501	-2.191161
H	-4.289886	1.441327	-0.058813
H	-2.915638	2.153747	-0.882666
H	-3.880910	0.246282	2.750845
H	-4.254478	-1.443539	2.415155
H	-4.926367	-0.177674	1.400814
H	-0.819667	0.509116	2.750688
H	0.403568	1.566994	2.061005
H	1.668259	2.463056	-1.509874
H	3.417978	2.364331	-1.242781
H	2.141136	-2.065361	-2.391067
H	3.550064	-2.712960	-1.539200
H	1.348830	3.622687	0.613543
H	2.472308	4.481049	-0.412131
H	1.624288	-4.269988	-1.540782
H	0.628646	-3.092921	-0.723995
H	3.319598	4.463788	1.922838
H	3.294746	2.706262	1.955915
H	4.415958	3.549816	0.894162
H	2.185500	-3.197912	1.284195
H	3.164318	-4.389731	0.437063
H	1.509490	-4.772111	0.896561

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	2.095263
S1	C15	1.824084
S2	P3	1.920393
P3	O5	1.591299
P3	O6	1.603680
O4	C14	1.216577
O5	C16	1.436420
O6	C17	1.431840
N7	C14	1.352532
N7	C12	1.456340
N7	C8	1.459577
C8	C13	1.527215
C8	H22	1.087184
C8	C9	1.529993
C9	H24	1.092850
C9	H23	1.094101
C9	C10	1.523549
C10	H26	1.094875
C10	H25	1.091856
C10	C11	1.523275
C11	H28	1.092328
C11	C12	1.522547
C11	H27	1.092430
C12	H30	1.086086
C12	H29	1.095300
C13	H33	1.089576
C13	H32	1.090483
C13	H31	1.090472
C14	C15	1.524907
C15	H35	1.087425
C15	H34	1.091988
C16	C18	1.512007
C16	H37	1.093125
C16	H36	1.091640
C17	H38	1.092484
C17	H39	1.091051
C17	C19	1.515513
C18	H40	1.091581
C18	C20	1.521866
C18	H41	1.093653
C19	H43	1.094173
C19	H42	1.093643
C19	C21	1.521465
C20	H44	1.089895
C20	H46	1.091486
C20	H45	1.089662
C21	H47	1.089512
C21	H48	1.091310
C21	H49	1.089638

Total SCF energy

	Value	Units
Total Energy	-1968.75818128	Eh
Nuclear Repulsion	2505.96478067	Eh
Electronic Energy	-4474.72296196	Eh
One Electron Energy	-7691.60671742	Eh
Two Electron Energy	3216.88375546	Eh
Potential Energy	-3931.58045825	Eh
Kinetic Energy	1962.82227697	Eh
Virial Ratio	2.00302417
Dispersion correction	-0.029164970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.97004	9.55544	-0.41461
y	-4.88069	3.98886	-0.89183
z	4.76811	-4.28200	0.48611
μ [Debye]			2.78852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75818128	Eh
Final Single Point Energy	-1968.78734625
Nuclear Repulsion	2505.96478067	Eh
Dispersion correction	-0.029164970	Eh

Report data

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