piperophos_CONF1012_gas

Title:	piperophos_CONF1012_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366974
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_CONF1012_gas
S	-0.366273	-1.755699	0.080276
S	1.958332	-0.703886	-2.183899
P	1.327217	-0.620197	-0.374633
O	-1.441940	1.048059	-1.959122
O	0.946820	0.817286	0.203221
O	2.302608	-1.175718	0.771052
N	-2.737251	0.633192	-0.153792
C	-3.257429	-0.238393	0.894280
C	-4.786044	-0.141359	0.924456
C	-5.275681	1.298013	1.037814
C	-4.655443	2.153910	-0.059442
C	-3.138653	2.027739	-0.056844
C	-2.618876	0.064087	2.248485
C	-1.886527	0.263842	-1.144095
C	-1.478868	-1.200855	-1.251472
C	1.425611	2.031236	-0.397151
C	3.106254	-2.345179	0.563771
C	2.861917	2.326343	-0.018627
C	4.534109	-1.977103	0.218593
C	3.095799	2.434215	1.480935
C	5.211784	-1.103020	1.263519
H	-3.004624	-1.267519	0.645536
H	-5.181170	-0.582097	0.003994
H	-5.166813	-0.745900	1.751105
H	-6.365392	1.326412	0.977341
H	-5.015111	1.709111	2.017747
H	-4.930688	3.203452	0.065586
H	-5.036765	1.840513	-1.035742
H	-2.727908	2.465772	0.859447
H	-2.700478	2.567890	-0.890894
H	-1.533441	0.021072	2.174834
H	-2.937666	-0.675429	2.983767
H	-2.894926	1.045180	2.634231
H	-0.967535	-1.328587	-2.204875
H	-2.327891	-1.885696	-1.230159
H	0.754048	2.805100	-0.024278
H	1.304436	1.974080	-1.480093
H	3.062583	-2.902706	1.501413
H	2.675702	-2.975255	-0.219675
H	3.132588	3.267135	-0.506427
H	3.515663	1.566644	-0.456517
H	4.549753	-1.489219	-0.758097
H	5.086621	-2.914098	0.103567
H	2.874984	1.497159	1.990879
H	4.133287	2.690178	1.695478
H	2.468306	3.208852	1.925326
H	5.224575	-1.585044	2.242697
H	4.706464	-0.144167	1.374539
H	6.245084	-0.898311	0.984725

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	2.089070
S1	C15	1.821887
S2	P3	1.918008
P3	O6	1.603928
P3	O5	1.595298
O4	C14	1.215287
O5	C16	1.436441
O6	C17	1.434033
N7	C12	1.454402
N7	C8	1.459007
N7	C14	1.356780
C8	C9	1.531989
C8	C13	1.527454
C8	H22	1.088524
C9	H24	1.092613
C9	H23	1.094360
C9	C10	1.524594
C10	H26	1.094151
C10	H25	1.091757
C10	C11	1.523557
C11	H27	1.092213
C11	C12	1.522031
C11	H28	1.093977
C12	H30	1.086002
C12	H29	1.095524
C13	H32	1.090482
C13	H31	1.088781
C13	H33	1.089746
C14	C15	1.524156
C15	H34	1.089382
C15	H35	1.091009
C16	C18	1.514379
C16	H36	1.090365
C16	H37	1.091198
C17	H38	1.091749
C17	C19	1.514397
C17	H39	1.093690
C18	C20	1.521520
C18	H40	1.093756
C18	H41	1.093743
C19	H42	1.091879
C19	H43	1.093828
C19	C21	1.521557
C20	H44	1.089438
C20	H45	1.089921
C20	H46	1.091464
C21	H48	1.089529
C21	H49	1.089652
C21	H47	1.091467

Total SCF energy

	Value	Units
Total Energy	-1968.75901734	Eh
Nuclear Repulsion	2463.53526331	Eh
Electronic Energy	-4432.29428066	Eh
One Electron Energy	-7606.64420882	Eh
Two Electron Energy	3174.34992816	Eh
Potential Energy	-3931.59706919	Eh
Kinetic Energy	1962.83805185	Eh
Virial Ratio	2.00301653
Dispersion correction	-0.028273867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15698	1.39666	-0.76033
y	11.63904	-11.80007	-0.16103
z	17.24932	-15.89910	1.35022
μ [Debye]			3.95993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75901734	Eh
Final Single Point Energy	-1968.78729121
Nuclear Repulsion	2463.53526331	Eh
Dispersion correction	-0.028273867	Eh

Report data

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