piperophos_CONF1826_gas

Title:	piperophos_CONF1826_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366917
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_CONF1826_gas
S	0.610717	0.243205	0.895472
S	0.907160	-0.483525	-2.421599
P	1.821500	-0.167515	-0.765658
O	-2.122761	2.481487	1.575176
O	2.858348	1.039050	-0.869660
O	2.711016	-1.352924	-0.156100
N	-2.655958	0.442740	0.743567
C	-2.426673	-0.674470	-0.170378
C	-3.521686	-0.687099	-1.240992
C	-4.923189	-0.676030	-0.641214
C	-5.074287	0.480971	0.339637
C	-3.963507	0.460694	1.381414
C	-2.322402	-1.999809	0.579018
C	-1.839999	1.515557	0.896154
C	-0.498563	1.502501	0.171257
C	3.699672	1.448558	0.216542
C	2.500775	-2.733490	-0.480309
C	3.978806	2.929766	0.085975
C	1.360970	-3.347439	0.304419
C	2.727392	3.791400	0.160987
C	1.539875	-3.280447	1.813506
H	-1.476672	-0.528271	-0.680647
H	-3.393614	0.194540	-1.876338
H	-3.381064	-1.557633	-1.885799
H	-5.668117	-0.602993	-1.436097
H	-5.121896	-1.621628	-0.127230
H	-6.042960	0.437312	0.842605
H	-5.039575	1.433203	-0.197528
H	-4.064754	-0.423197	2.018931
H	-4.018857	1.329921	2.030326
H	-3.250980	-2.289464	1.070402
H	-1.540585	-1.950364	1.336628
H	-2.065494	-2.796433	-0.120074
H	-0.053878	2.485235	0.303041
H	-0.602879	1.305305	-0.898170
H	4.624005	0.868528	0.177673
H	3.211585	1.245178	1.175133
H	2.325690	-2.831877	-1.554132
H	3.445302	-3.224548	-0.242339
H	4.514664	3.121766	-0.846565
H	4.665154	3.196603	0.894164
H	1.285104	-4.390938	-0.014067
H	0.420984	-2.874980	0.008697
H	2.175941	3.613921	1.086433
H	2.982158	4.850241	0.130346
H	2.057084	3.593213	-0.674689
H	2.461070	-3.774099	2.127370
H	0.712651	-3.773397	2.323300
H	1.575803	-2.252903	2.173126

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	2.096196
S1	C15	1.827790
S2	P3	1.917817
P3	O6	1.602496
P3	O5	1.594261
O4	C14	1.214103
O5	C16	1.433652
O6	C17	1.433623
N7	C12	1.454942
N7	C14	1.356469
N7	C8	1.461515
C8	H22	1.088233
C8	C9	1.531479
C8	C13	1.526103
C9	H23	1.094237
C9	H24	1.092419
C9	C10	1.524489
C10	H26	1.094449
C10	H25	1.091829
C10	C11	1.524320
C11	H28	1.093845
C11	C12	1.523004
C11	H27	1.092342
C12	H30	1.086143
C12	H29	1.094505
C13	H32	1.089796
C13	H33	1.090569
C13	H31	1.089778
C14	C15	1.524827
C15	H35	1.092448
C15	H34	1.086682
C16	H36	1.091942
C16	H37	1.094755
C16	C18	1.512925
C17	H39	1.090825
C17	H38	1.092442
C17	C19	1.513898
C18	C20	1.521209
C18	H40	1.092538
C18	H41	1.093364
C19	H43	1.092814
C19	H42	1.093654
C19	C21	1.521131
C20	H44	1.091809
C20	H45	1.089490
C20	H46	1.089470
C21	H49	1.089249
C21	H47	1.091239
C21	H48	1.089582

Total SCF energy

	Value	Units
Total Energy	-1968.76041174	Eh
Nuclear Repulsion	2454.90751841	Eh
Electronic Energy	-4423.66793015	Eh
One Electron Energy	-7588.52629975	Eh
Two Electron Energy	3164.85836960	Eh
Potential Energy	-3931.59096254	Eh
Kinetic Energy	1962.83055080	Eh
Virial Ratio	2.00302108
Dispersion correction	-0.028491371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93176	11.33837	0.40662
y	-6.97270	5.77021	-1.20249
z	7.81696	-7.60111	0.21584
μ [Debye]			3.27281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76041174	Eh
Final Single Point Energy	-1968.78890311
Nuclear Repulsion	2454.90751841	Eh
Dispersion correction	-0.028491371	Eh

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