piperophos_CONF1521_gas

Title:	piperophos_CONF1521_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366943
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_CONF1521_gas
S	0.740479	-0.205536	2.395183
S	0.007761	-2.467716	-0.080077
P	1.114398	-1.011039	0.507669
O	-0.791743	2.268960	1.476675
O	1.054620	0.202383	-0.536273
O	2.668997	-1.318598	0.759717
N	-2.346288	1.063130	0.360203
C	-3.052808	-0.178683	0.044044
C	-3.018246	-0.429987	-1.465482
C	-3.498066	0.760241	-2.282441
C	-2.698018	1.995164	-1.895561
C	-2.773575	2.234417	-0.395583
C	-4.463893	-0.179231	0.625742
C	-1.379595	1.219776	1.296604
C	-1.048067	0.047889	2.217661
C	1.845257	1.391696	-0.378573
C	3.362964	-2.347695	0.045857
C	1.336644	2.443442	-1.338297
C	3.658468	-1.968535	-1.391701
C	2.168965	3.714236	-1.241393
C	4.503785	-3.036338	-2.071893
H	-2.507534	-1.009475	0.483374
H	-1.987155	-0.669614	-1.738725
H	-3.613346	-1.319956	-1.682556
H	-3.390764	0.548547	-3.348046
H	-4.564306	0.941491	-2.112390
H	-3.066892	2.882260	-2.415453
H	-1.652509	1.863672	-2.188076
H	-3.803370	2.485487	-0.116661
H	-2.153855	3.076054	-0.100670
H	-4.948920	-1.137035	0.435561
H	-5.098370	0.597620	0.198638
H	-4.438816	-0.028052	1.705607
H	-1.505579	-0.908624	1.985221
H	-1.381697	0.330848	3.218369
H	2.893093	1.155403	-0.586521
H	1.774081	1.755637	0.649458
H	4.288720	-2.502142	0.601470
H	2.784761	-3.274887	0.086724
H	0.296583	2.668356	-1.098892
H	1.361126	2.054882	-2.359267
H	4.179740	-1.008077	-1.415416
H	2.721290	-1.838096	-1.938377
H	2.131711	4.136235	-0.236631
H	3.216232	3.532109	-1.488347
H	1.799972	4.474475	-1.928744
H	5.458928	-3.176718	-1.563319
H	4.720026	-2.763616	-3.103874
H	3.992169	-3.999465	-2.088581

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	2.085991
S1	C15	1.815113
S2	P3	1.921457
P3	O6	1.604649
P3	O5	1.601806
O4	C14	1.216052
O5	C16	1.436816
O6	C17	1.431861
N7	C12	1.457978
N7	C14	1.354947
N7	C8	1.463293
C8	H22	1.086531
C8	C9	1.530692
C8	C13	1.526281
C9	H23	1.093266
C9	H24	1.092387
C9	C10	1.521280
C10	H26	1.094823
C10	C11	1.521443
C10	H25	1.091715
C11	C12	1.520817
C11	H27	1.092380
C11	H28	1.093592
C12	H30	1.085992
C12	H29	1.096044
C13	H32	1.090173
C13	H33	1.090684
C13	H31	1.090325
C14	C15	1.526950
C15	H34	1.085478
C15	H35	1.092150
C16	H36	1.094092
C16	H37	1.092871
C16	C18	1.511928
C17	C19	1.515803
C17	H39	1.093469
C17	H38	1.090680
C18	H40	1.090701
C18	H41	1.092684
C18	C20	1.522191
C19	C21	1.522309
C19	H43	1.092782
C19	H42	1.093054
C20	H46	1.089298
C20	H45	1.091295
C20	H44	1.090421
C21	H48	1.089092
C21	H47	1.091170
C21	H49	1.090708

Total SCF energy

	Value	Units
Total Energy	-1968.76080441	Eh
Nuclear Repulsion	2487.40330313	Eh
Electronic Energy	-4456.16410754	Eh
One Electron Energy	-7654.19836743	Eh
Two Electron Energy	3198.03425988	Eh
Potential Energy	-3931.58481815	Eh
Kinetic Energy	1962.82401374	Eh
Virial Ratio	2.00302462
Dispersion correction	-0.029190973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.99509	3.83722	-0.15787
y	9.80280	-9.76499	0.03781
z	-21.34269	20.59664	-0.74604
μ [Debye]			1.94067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76080441	Eh
Final Single Point Energy	-1968.78999539
Nuclear Repulsion	2487.40330313	Eh
Dispersion correction	-0.029190973	Eh

Report data

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