piperophos_CONF1622_gas

Title:	piperophos_CONF1622_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366936
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_CONF1622_gas
S	0.195639	-0.519469	1.414034
S	1.005447	-0.596619	-1.935341
P	1.453893	0.038068	-0.169246
O	-2.904212	-2.003721	1.957692
O	1.431301	1.619170	0.056829
O	2.933837	-0.324525	0.331391
N	-3.020205	-0.348456	0.417612
C	-2.440251	0.471489	-0.641076
C	-2.423974	1.937607	-0.201828
C	-3.792550	2.422823	0.261191
C	-4.350260	1.493517	1.332530
C	-4.349637	0.049063	0.851986
C	-3.142823	0.248494	-1.977085
C	-2.392294	-1.362041	1.062583
C	-0.965242	-1.705884	0.647869
C	1.828574	2.532652	-0.973534
C	3.608635	-1.520961	-0.073718
C	3.308908	2.490493	-1.297782
C	3.104930	-2.764028	0.631720
C	3.672671	3.594025	-2.281382
C	3.245339	-2.721109	2.145276
H	-1.406910	0.174062	-0.791962
H	-1.704134	2.037353	0.615764
H	-2.051739	2.552521	-1.025219
H	-3.717577	3.443591	0.641688
H	-4.485241	2.464280	-0.585476
H	-5.367397	1.783330	1.605732
H	-3.744063	1.565405	2.240160
H	-5.052293	-0.068139	0.020300
H	-4.672401	-0.627387	1.638181
H	-3.130028	-0.808098	-2.245213
H	-2.619933	0.794559	-2.762328
H	-4.180461	0.581667	-1.979653
H	-0.799778	-1.726216	-0.430588
H	-0.743906	-2.691000	1.050528
H	1.549087	3.515294	-0.592256
H	1.236339	2.339790	-1.872966
H	3.523146	-1.635873	-1.157447
H	4.658044	-1.344095	0.166598
H	3.567433	1.521012	-1.729281
H	3.888451	2.595427	-0.378493
H	3.678038	-3.603980	0.228510
H	2.066161	-2.953943	0.346725
H	3.455631	4.583053	-1.874920
H	4.734299	3.565868	-2.522402
H	3.122951	3.492805	-3.218280
H	2.647278	-1.922785	2.581610
H	4.283901	-2.564387	2.441192
H	2.915399	-3.658834	2.591251

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	2.097815
S1	C15	1.828178
S2	P3	1.929514
P3	O5	1.597343
P3	O6	1.603853
O4	C14	1.214510
O5	C16	1.433151
O6	C17	1.432105
N7	C8	1.459273
N7	C12	1.453992
N7	C14	1.355586
C8	C9	1.530590
C8	H22	1.085828
C8	C13	1.525862
C9	C10	1.524081
C9	H24	1.093001
C9	H23	1.093881
C10	C11	1.523948
C10	H25	1.091955
C10	H26	1.094708
C11	H28	1.093817
C11	H27	1.092336
C11	C12	1.522291
C12	H30	1.086215
C12	H29	1.095063
C13	H31	1.090157
C13	H32	1.090049
C13	H33	1.089818
C14	C15	1.525350
C15	H35	1.087004
C15	H34	1.091266
C16	C18	1.516015
C16	H36	1.090445
C16	H37	1.094037
C17	H39	1.091005
C17	H38	1.093152
C17	C19	1.515446
C18	H40	1.092209
C18	H41	1.091775
C18	C20	1.522358
C19	H43	1.093769
C19	C21	1.520661
C19	H42	1.093869
C20	H44	1.091098
C20	H45	1.089008
C20	H46	1.090970
C21	H48	1.091210
C21	H47	1.088754
C21	H49	1.089533

Total SCF energy

	Value	Units
Total Energy	-1968.75802515	Eh
Nuclear Repulsion	2453.29845333	Eh
Electronic Energy	-4422.05647848	Eh
One Electron Energy	-7585.38398915	Eh
Two Electron Energy	3163.32751068	Eh
Potential Energy	-3931.58804145	Eh
Kinetic Energy	1962.83001631	Eh
Virial Ratio	2.00302013
Dispersion correction	-0.027899459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15095	1.07252	0.92157
y	10.78729	-9.77563	1.01166
z	-6.95130	6.00992	-0.94138
μ [Debye]			4.22194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75802515	Eh
Final Single Point Energy	-1968.78592461
Nuclear Repulsion	2453.29845333	Eh
Dispersion correction	-0.027899459	Eh

Report data

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