piperophos_CONF1842_gas

Title:	piperophos_CONF1842_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366915
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_CONF1842_gas
S	0.198496	0.268211	1.398724
S	1.005398	-0.210446	-1.910464
P	1.604193	0.221723	-0.126735
O	-2.800688	2.159880	1.968538
O	2.257728	1.677456	0.020319
O	2.649960	-0.785484	0.542750
N	-3.046303	0.266401	0.750404
C	-2.583414	-0.692150	-0.250523
C	-3.491325	-0.618844	-1.481288
C	-4.966432	-0.774928	-1.128319
C	-5.363064	0.219882	-0.044000
C	-4.434195	0.112699	1.158098
C	-2.481092	-2.100843	0.326340
C	-2.348322	1.340392	1.195510
C	-0.922032	1.528656	0.687196
C	2.941284	2.326243	-1.058982
C	3.231703	-1.927957	-0.097780
C	4.297625	1.718050	-1.350966
C	2.679270	-3.214014	0.479076
C	5.239717	1.702540	-0.156477
C	1.192569	-3.416542	0.224998
H	-1.580587	-0.417117	-0.569686
H	-3.337353	0.349018	-1.968424
H	-3.180697	-1.380820	-2.199774
H	-5.579847	-0.633901	-2.020637
H	-5.165953	-1.793856	-0.782139
H	-6.393240	0.051116	0.277860
H	-5.318154	1.239533	-0.437820
H	-4.562408	-0.859309	1.644712
H	-4.662847	0.872820	1.899530
H	-1.855014	-2.101364	1.217791
H	-2.019690	-2.763490	-0.406277
H	-3.447521	-2.528900	0.592205
H	-0.590090	2.510493	1.013140
H	-0.867053	1.482159	-0.402814
H	3.045622	3.363252	-0.737074
H	2.312220	2.306047	-1.952456
H	3.055773	-1.883901	-1.175754
H	4.306548	-1.854221	0.075361
H	4.736754	2.304062	-2.163291
H	4.166856	0.709819	-1.754598
H	2.890109	-3.254012	1.550551
H	3.248365	-4.030905	0.026205
H	6.214656	1.304643	-0.436525
H	5.397006	2.708133	0.236749
H	4.852771	1.089296	0.656096
H	0.871135	-4.394652	0.581904
H	0.956070	-3.351008	-0.837316
H	0.587837	-2.670723	0.740593

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	2.074890
S1	C15	1.830458
S2	P3	1.930548
P3	O5	1.602464
P3	O6	1.598845
O4	C14	1.213988
O5	C16	1.432852
O6	C17	1.433160
N7	C12	1.454676
N7	C14	1.356006
N7	C8	1.461144
C8	C13	1.525666
C8	C9	1.531163
C8	H22	1.087736
C9	H24	1.092392
C9	C10	1.524759
C9	H23	1.094425
C10	H25	1.091970
C10	H26	1.094470
C10	C11	1.524044
C11	H27	1.092400
C11	H28	1.093983
C11	C12	1.522933
C12	H30	1.086180
C12	H29	1.094546
C13	H32	1.090285
C13	H31	1.089339
C13	H33	1.089909
C14	C15	1.525821
C15	H35	1.092386
C15	H34	1.086475
C16	H36	1.090825
C16	H37	1.092898
C16	C18	1.514864
C17	H39	1.091195
C17	H38	1.093124
C17	C19	1.513898
C18	H41	1.093869
C18	H40	1.093671
C18	C20	1.521375
C19	C21	1.521793
C19	H42	1.092754
C19	H43	1.093742
C20	H45	1.091139
C20	H44	1.089612
C20	H46	1.089069
C21	H49	1.089855
C21	H47	1.089679
C21	H48	1.090292

Total SCF energy

	Value	Units
Total Energy	-1968.75939441	Eh
Nuclear Repulsion	2442.31718317	Eh
Electronic Energy	-4411.07657758	Eh
One Electron Energy	-7563.47567788	Eh
Two Electron Energy	3152.39910030	Eh
Potential Energy	-3931.59055875	Eh
Kinetic Energy	1962.83116434	Eh
Virial Ratio	2.00302024
Dispersion correction	-0.028415189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76747	3.60398	0.83651
y	-13.07749	12.12633	-0.95115
z	-7.09004	6.11721	-0.97283
μ [Debye]			4.05960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75939441	Eh
Final Single Point Energy	-1968.7878096
Nuclear Repulsion	2442.31718317	Eh
Dispersion correction	-0.028415189	Eh

Report data

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