piperophos_CONF1011_gas

Title:	piperophos_CONF1011_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366975
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_CONF1011_gas
S	-0.365716	-1.762839	0.069238
S	1.957487	-0.697900	-2.188448
P	1.324256	-0.619288	-0.378879
O	-1.443274	1.049248	-1.963774
O	0.940023	0.814891	0.205228
O	2.297094	-1.178761	0.767048
N	-2.729088	0.632474	-0.152214
C	-3.249645	-0.241605	0.893573
C	-4.777956	-0.141001	0.926466
C	-5.264283	1.298948	1.046249
C	-4.643148	2.157431	-0.048502
C	-3.126619	2.027627	-0.049474
C	-2.608564	0.055211	2.247796
C	-1.884334	0.264079	-1.147784
C	-1.477991	-1.200721	-1.259775
C	1.419256	2.032162	-0.387771
C	3.105978	-2.343883	0.555906
C	2.854838	2.326046	-0.005578
C	4.534437	-1.966246	0.223572
C	3.086261	2.427116	1.494822
C	5.201232	-1.098335	1.280524
H	-2.999412	-1.270436	0.641140
H	-5.175423	-0.577233	0.004871
H	-5.159053	-0.747790	1.751314
H	-6.354013	1.330293	0.987522
H	-5.001199	1.705301	2.027483
H	-4.915435	3.207135	0.081461
H	-5.027029	1.849235	-1.025462
H	-2.712645	2.461045	0.867532
H	-2.688683	2.569600	-0.882491
H	-2.882260	1.035489	2.637236
H	-1.523322	0.010410	2.172721
H	-2.927986	-0.686174	2.980918
H	-0.968445	-1.326018	-2.214432
H	-2.328038	-1.884419	-1.239877
H	0.746406	2.803680	-0.012296
H	1.300292	1.980160	-1.471239
H	3.057875	-2.909762	1.488350
H	2.683569	-2.968626	-0.236185
H	3.125570	3.269286	-0.488602
H	3.509837	1.568901	-0.446046
H	4.554445	-1.469553	-0.748662
H	5.092018	-2.899604	0.103602
H	2.457545	3.199096	1.942178
H	2.865636	1.487539	2.000207
H	4.123315	2.682851	1.711843
H	5.212596	-1.590656	2.254617
H	4.688617	-0.144257	1.399060
H	6.234435	-0.883459	1.008893

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	2.089144
S1	C15	1.821924
S2	P3	1.918776
P3	O6	1.603924
P3	O5	1.595520
O4	C14	1.215263
O5	C16	1.436336
O6	C17	1.434010
N7	C12	1.454317
N7	C8	1.458994
N7	C14	1.356644
C8	C9	1.531972
C8	C13	1.527418
C8	H22	1.088500
C9	H24	1.092612
C9	H23	1.094356
C9	C10	1.524570
C10	H26	1.094146
C10	H25	1.091761
C10	C11	1.523575
C11	H27	1.092204
C11	C12	1.522074
C11	H28	1.093984
C12	H30	1.086020
C12	H29	1.095502
C13	H33	1.090482
C13	H32	1.088758
C13	H31	1.089733
C14	C15	1.524236
C15	H34	1.089361
C15	H35	1.091063
C16	C18	1.514376
C16	H36	1.090389
C16	H37	1.091219
C17	H38	1.091781
C17	C19	1.514447
C17	H39	1.093682
C18	C20	1.521503
C18	H40	1.093759
C18	H41	1.093757
C19	H42	1.091945
C19	H43	1.093822
C19	C21	1.521523
C20	H45	1.089447
C20	H46	1.089945
C20	H44	1.091496
C21	H48	1.089536
C21	H49	1.089708
C21	H47	1.091497

Total SCF energy

	Value	Units
Total Energy	-1968.75896447	Eh
Nuclear Repulsion	2464.60186415	Eh
Electronic Energy	-4433.36082862	Eh
One Electron Energy	-7608.77303507	Eh
Two Electron Energy	3175.41220645	Eh
Potential Energy	-3931.59573818	Eh
Kinetic Energy	1962.83677370	Eh
Virial Ratio	2.00301716
Dispersion correction	-0.028319165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12752	1.37577	-0.75175
y	11.64805	-11.80684	-0.15880
z	17.39548	-16.03902	1.35646
μ [Debye]			3.96253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75896447	Eh
Final Single Point Energy	-1968.78728364
Nuclear Repulsion	2464.60186415	Eh
Dispersion correction	-0.028319165	Eh

Report data

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