piperophos_CONF1203_gas

Title:	piperophos_CONF1203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366962
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_CONF1203_gas
S	0.051260	-1.668159	0.041182
S	2.419244	-0.358703	-2.037912
P	1.721228	-0.452852	-0.254553
O	-1.191388	1.190390	-1.907920
O	1.225896	0.906626	0.420537
O	2.703030	-1.051339	0.866040
N	-2.431594	0.575761	-0.118932
C	-2.936796	-0.411272	0.829118
C	-4.468344	-0.434095	0.772555
C	-5.080061	0.949656	0.960836
C	-4.468976	1.936070	-0.026553
C	-2.949006	1.923279	0.058869
C	-2.397141	-0.169173	2.236714
C	-1.558693	0.333448	-1.129214
C	-1.020245	-1.080585	-1.309255
C	1.918479	2.149715	0.247047
C	3.756605	-1.968597	0.547169
C	0.908005	3.274617	0.199248
C	3.256460	-3.376597	0.294178
C	1.601163	4.627989	0.118037
C	2.523196	-3.994294	1.475174
H	-2.590863	-1.396455	0.521799
H	-4.774150	-0.830840	-0.200512
H	-4.843836	-1.129446	1.527170
H	-6.162976	0.898156	0.832036
H	-4.912454	1.300184	1.983585
H	-4.832583	2.948366	0.163401
H	-4.770096	1.677609	-1.045966
H	-2.624396	2.312690	1.029849
H	-2.510886	2.562152	-0.702141
H	-2.769005	0.755296	2.677994
H	-1.309257	-0.125066	2.222365
H	-2.694310	-0.986112	2.895096
H	-0.447743	-1.095763	-2.235969
H	-1.813362	-1.825584	-1.393594
H	2.506479	2.128239	-0.675014
H	2.607594	2.274996	1.087060
H	4.310642	-1.599324	-0.319070
H	4.419728	-1.944515	1.413301
H	0.275566	3.233295	1.089990
H	0.255812	3.126572	-0.663024
H	4.132220	-3.982289	0.044513
H	2.624493	-3.384562	-0.597675
H	2.233659	4.702531	-0.767731
H	0.872596	5.435941	0.065173
H	2.230311	4.811685	0.990697
H	2.206931	-5.011633	1.246484
H	1.630160	-3.429953	1.740652
H	3.161280	-4.037415	2.359487

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	2.086438
S1	C15	1.821276
S2	P3	1.917410
P3	O6	1.605569
P3	O5	1.596647
O4	C14	1.214762
O5	C16	1.433541
O6	C17	1.432851
N7	C12	1.454350
N7	C14	1.356960
N7	C8	1.458856
C8	C9	1.532762
C8	C13	1.526816
C8	H22	1.088439
C9	H24	1.092681
C9	H23	1.094433
C9	C10	1.524603
C10	H26	1.094065
C10	H25	1.091763
C10	C11	1.523606
C11	H27	1.092262
C11	C12	1.522422
C11	H28	1.093928
C12	H30	1.085930
C12	H29	1.095361
C13	H33	1.090489
C13	H32	1.088872
C13	H31	1.089795
C14	C15	1.523755
C15	H34	1.089398
C15	H35	1.091408
C16	C18	1.512861
C16	H37	1.093708
C16	H36	1.093801
C17	H38	1.092561
C17	C19	1.515458
C17	H39	1.091099
C18	H40	1.093210
C18	C20	1.522721
C18	H41	1.091231
C19	H43	1.093091
C19	H42	1.093687
C19	C21	1.521176
C20	H44	1.090960
C20	H45	1.089216
C20	H46	1.091378
C21	H49	1.091339
C21	H48	1.089253
C21	H47	1.089634

Total SCF energy

	Value	Units
Total Energy	-1968.75898568	Eh
Nuclear Repulsion	2460.60035868	Eh
Electronic Energy	-4429.35934436	Eh
One Electron Energy	-7600.73210804	Eh
Two Electron Energy	3171.37276368	Eh
Potential Energy	-3931.59349673	Eh
Kinetic Energy	1962.83451106	Eh
Virial Ratio	2.00301833
Dispersion correction	-0.027487144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.14803	13.34181	-0.80622
y	7.52887	-7.87042	-0.34155
z	14.96090	-13.56566	1.39524
μ [Debye]			4.18690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75898568	Eh
Final Single Point Energy	-1968.78647282
Nuclear Repulsion	2460.60035868	Eh
Dispersion correction	-0.027487144	Eh

Report data

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