piperophos_CONF1610_gas

Title:	piperophos_CONF1610_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366938
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_CONF1610_gas
S	-0.441466	1.473007	-1.458718
S	2.150571	-0.065508	-2.777723
P	1.208121	0.244157	-1.140222
O	-0.657930	0.604228	2.184503
O	2.024483	0.931074	0.057263
O	0.576969	-1.019193	-0.396222
N	-2.268874	-0.197645	0.814604
C	-3.181300	-0.074058	-0.317525
C	-4.624135	-0.057359	0.200811
C	-4.935561	-1.247388	1.101320
C	-3.911893	-1.343013	2.226131
C	-2.495879	-1.351345	1.668985
C	-2.945723	-1.155660	-1.367973
C	-1.304503	0.687781	1.158829
C	-1.017131	1.864278	0.231848
C	2.886440	2.044548	-0.187208
C	1.240255	-2.292573	-0.369125
C	3.654624	2.342610	1.081716
C	2.376558	-2.346968	0.630321
C	4.547054	1.195831	1.534934
C	1.953642	-2.051469	2.061284
H	-3.001230	0.882471	-0.804789
H	-4.779669	0.867585	0.764759
H	-5.309678	-0.026077	-0.649474
H	-5.944623	-1.152539	1.507256
H	-4.929509	-2.173316	0.517968
H	-4.073967	-2.244491	2.821209
H	-4.021119	-0.491518	2.904105
H	-2.327635	-2.265083	1.089299
H	-1.759158	-1.338443	2.466840
H	-3.577149	-0.970097	-2.237263
H	-3.179393	-2.156536	-1.005455
H	-1.909605	-1.148250	-1.699280
H	-0.272641	2.479764	0.730393
H	-1.902376	2.485097	0.075425
H	2.287826	2.908968	-0.493164
H	3.568111	1.804628	-1.009016
H	0.458068	-3.004380	-0.101790
H	1.594223	-2.535295	-1.374571
H	2.955709	2.614282	1.876219
H	4.261000	3.230926	0.885828
H	3.174289	-1.668948	0.316279
H	2.801054	-3.353267	0.565133
H	5.248809	0.905858	0.750994
H	5.130512	1.481147	2.409704
H	3.963076	0.316609	1.804200
H	1.202290	-2.765428	2.404332
H	1.530143	-1.054128	2.164235
H	2.804951	-2.125627	2.737920

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	C15	1.828250
S1	P3	2.081502
S2	P3	1.914553
P3	O5	1.603830
P3	O6	1.596227
O4	C14	1.215337
O5	C16	1.429182
O6	C17	1.436029
N7	C14	1.353692
N7	C8	1.459284
N7	C12	1.453452
C8	C9	1.533207
C8	H22	1.088485
C8	C13	1.526041
C9	H23	1.094417
C9	H24	1.092672
C9	C10	1.524491
C10	C11	1.523890
C10	H25	1.091781
C10	H26	1.094385
C11	H28	1.093903
C11	C12	1.521702
C11	H27	1.092268
C12	H30	1.086046
C12	H29	1.095107
C13	H33	1.087823
C13	H32	1.089850
C13	H31	1.090320
C14	C15	1.525130
C15	H34	1.087031
C15	H35	1.092494
C16	H37	1.094352
C16	H36	1.095066
C16	C18	1.512982
C17	H39	1.093220
C17	H38	1.090850
C17	C19	1.514277
C18	H41	1.093238
C18	H40	1.092485
C18	C20	1.522150
C19	H43	1.094113
C19	C21	1.521129
C19	H42	1.093027
C20	H46	1.089296
C20	H45	1.089519
C20	H44	1.091378
C21	H49	1.089983
C21	H48	1.088411
C21	H47	1.091764

Total SCF energy

	Value	Units
Total Energy	-1968.75910000	Eh
Nuclear Repulsion	2506.97438497	Eh
Electronic Energy	-4475.73348497	Eh
One Electron Energy	-7693.24468598	Eh
Two Electron Energy	3217.51120101	Eh
Potential Energy	-3931.59207797	Eh
Kinetic Energy	1962.83297797	Eh
Virial Ratio	2.00301917
Dispersion correction	-0.030384499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.19613	5.21849	-0.97763
y	-10.25288	10.15805	-0.09483
z	19.00751	-18.49367	0.51384
μ [Debye]			2.81761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7591	Eh
Final Single Point Energy	-1968.7894845
Nuclear Repulsion	2506.97438497	Eh
Dispersion correction	-0.030384499	Eh

Report data

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