piperophos_CONF1740_gas

Title:	piperophos_CONF1740_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366928
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_CONF1740_gas
S	0.130583	1.508358	-0.041648
S	2.233888	0.493455	-2.530923
P	1.818136	0.420124	-0.661063
O	-1.107262	-1.351006	-1.663935
O	2.889531	1.061457	0.346117
O	1.613505	-1.012535	-0.000017
N	-2.543460	-0.577931	-0.097804
C	-3.063848	0.477745	0.765249
C	-2.736493	0.155366	2.226608
C	-3.186114	-1.242473	2.633984
C	-2.627806	-2.278752	1.666482
C	-2.990590	-1.922282	0.232157
C	-4.550596	0.718646	0.518345
C	-1.580640	-0.420176	-1.040033
C	-1.063481	0.982012	-1.315559
C	3.487845	2.324974	0.029441
C	1.881543	-2.234373	-0.705993
C	3.978349	2.959852	1.311698
C	1.220851	-3.369591	0.042276
C	2.861032	3.266227	2.299060
C	1.470367	-4.697661	-0.657995
H	-2.549121	1.406502	0.527858
H	-1.653514	0.239198	2.353414
H	-3.190630	0.911946	2.871088
H	-2.860090	-1.453332	3.654246
H	-4.279146	-1.302484	2.645765
H	-3.010626	-3.274643	1.900510
H	-1.538570	-2.325341	1.757895
H	-4.075103	-1.984828	0.096215
H	-2.542761	-2.615733	-0.473641
H	-4.734205	0.953270	-0.530455
H	-4.897077	1.561917	1.116455
H	-5.170608	-0.139024	0.777708
H	-1.838835	1.747099	-1.348203
H	-0.558015	0.974300	-2.281508
H	2.759857	2.981326	-0.459984
H	4.306251	2.160273	-0.674849
H	1.493122	-2.166989	-1.722968
H	2.963553	-2.382760	-0.764001
H	4.496573	3.882057	1.035501
H	4.729169	2.314530	1.774544
H	0.147807	-3.176982	0.097474
H	1.598416	-3.408134	1.066988
H	2.362086	2.357492	2.632982
H	3.249175	3.772978	3.182300
H	2.105095	3.914759	1.852396
H	2.535808	-4.922842	-0.728428
H	1.063881	-4.693935	-1.670001
H	0.999064	-5.518105	-0.118140

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	2.101372
S1	C15	1.823644
S2	P3	1.916926
P3	O6	1.591027
P3	O5	1.604246
O4	C14	1.216464
O5	C16	1.433436
O6	C17	1.436362
N7	C12	1.454675
N7	C14	1.356357
N7	C8	1.459492
C8	H22	1.088066
C8	C9	1.531881
C8	C13	1.526242
C9	H23	1.093595
C9	H24	1.092707
C9	C10	1.523833
C10	C11	1.523694
C10	H26	1.094742
C10	H25	1.091645
C11	H27	1.092300
C11	H28	1.094058
C11	C12	1.521832
C12	H30	1.086083
C12	H29	1.094788
C13	H33	1.089625
C13	H31	1.090295
C13	H32	1.090363
C14	C15	1.519704
C15	H34	1.089770
C15	H35	1.090235
C16	C18	1.512563
C16	H37	1.092218
C16	H36	1.095583
C17	H39	1.093677
C17	H38	1.090711
C17	C19	1.511668
C18	C20	1.522218
C18	H41	1.092885
C18	H40	1.093299
C19	C21	1.521975
C19	H43	1.092738
C19	H42	1.091590
C20	H45	1.089754
C20	H46	1.091578
C20	H44	1.089151
C21	H49	1.089357
C21	H48	1.090597
C21	H47	1.091252

Total SCF energy

	Value	Units
Total Energy	-1968.76077897	Eh
Nuclear Repulsion	2452.76703957	Eh
Electronic Energy	-4421.52781854	Eh
One Electron Energy	-7585.05868584	Eh
Two Electron Energy	3163.53086730	Eh
Potential Energy	-3931.58693455	Eh
Kinetic Energy	1962.82615559	Eh
Virial Ratio	2.00302351
Dispersion correction	-0.027043788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53660	12.53259	-1.00401
y	-8.18850	8.59917	0.41067
z	18.82381	-17.43861	1.38521
μ [Debye]			4.47204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76077897	Eh
Final Single Point Energy	-1968.78782276
Nuclear Repulsion	2452.76703957	Eh
Dispersion correction	-0.027043788	Eh

Report data

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