piperophos_CONF189_gas

Title:	piperophos_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366908
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_CONF189_gas
S	0.212818	0.451203	1.814065
S	0.794051	0.301491	-1.577472
P	1.440129	-0.071647	0.196198
O	-1.342634	-2.381496	0.032953
O	2.757647	0.734284	0.631847
O	1.814683	-1.578588	0.542478
N	-2.492824	-0.435435	-0.026873
C	-2.938931	0.822236	0.564162
C	-4.465739	0.794901	0.699301
C	-5.161710	0.466015	-0.616982
C	-4.601767	-0.821311	-1.210360
C	-3.084870	-0.757462	-1.315732
C	-2.435426	2.033188	-0.215578
C	-1.624438	-1.307155	0.531202
C	-0.962457	-0.943619	1.855891
C	3.181842	1.937342	-0.013703
C	1.834960	-2.658556	-0.407761
C	2.379598	3.143768	0.430234
C	3.255090	-3.042058	-0.762656
C	2.924900	4.420515	-0.193533
C	4.040846	-1.941986	-1.461959
H	-2.522761	0.899866	1.566830
H	-4.735695	0.040444	1.444882
H	-4.808810	1.756987	1.087492
H	-6.238011	0.377390	-0.455456
H	-5.029301	1.286465	-1.328722
H	-5.025926	-1.006209	-2.199841
H	-4.879887	-1.673274	-0.583010
H	-2.784516	0.000497	-2.045646
H	-2.674326	-1.703113	-1.656265
H	-2.873083	2.108301	-1.210538
H	-1.353758	1.988981	-0.331369
H	-2.688171	2.947379	0.322610
H	-0.436264	-1.829635	2.201645
H	-1.688164	-0.669290	2.623721
H	3.126864	1.818290	-1.099072
H	4.231491	2.050449	0.261398
H	1.306906	-3.482231	0.069733
H	1.270375	-2.377407	-1.298789
H	2.402698	3.215785	1.520256
H	1.333484	3.010980	0.140932
H	3.183565	-3.917560	-1.414727
H	3.785585	-3.373436	0.133526
H	3.964367	4.593301	0.089877
H	2.880407	4.382583	-1.282746
H	2.350149	5.288124	0.127225
H	5.001669	-2.317172	-1.813623
H	4.246297	-1.108865	-0.790874
H	3.497780	-1.550589	-2.323034

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	2.096940
S1	C15	1.824431
S2	P3	1.924202
P3	O6	1.590934
P3	O5	1.604733
O4	C14	1.217323
O5	C16	1.429694
O6	C17	1.438644
N7	C14	1.351088
N7	C12	1.454434
N7	C8	1.459476
C8	C13	1.525751
C8	H22	1.088378
C8	C9	1.533021
C9	H23	1.094519
C9	H24	1.092703
C9	C10	1.524842
C10	H26	1.094187
C10	H25	1.091956
C10	C11	1.524087
C11	C12	1.521892
C11	H27	1.092324
C11	H28	1.093965
C12	H29	1.094298
C12	H30	1.085709
C13	H33	1.090537
C13	H31	1.089555
C13	H32	1.088746
C14	C15	1.524854
C15	H34	1.086945
C15	H35	1.091545
C16	H36	1.093262
C16	H37	1.090980
C16	C18	1.515302
C17	C19	1.513206
C17	H38	1.088707
C17	H39	1.091665
C18	H40	1.092643
C18	H41	1.093473
C18	C20	1.522013
C19	H43	1.092876
C19	C21	1.522037
C19	H42	1.093991
C20	H46	1.089022
C20	H45	1.090781
C20	H44	1.091177
C21	H48	1.089337
C21	H47	1.089777
C21	H49	1.090671

Total SCF energy

	Value	Units
Total Energy	-1968.75771281	Eh
Nuclear Repulsion	2486.27251036	Eh
Electronic Energy	-4455.03022317	Eh
One Electron Energy	-7652.29120294	Eh
Two Electron Energy	3197.26097977	Eh
Potential Energy	-3931.58265912	Eh
Kinetic Energy	1962.82494631	Eh
Virial Ratio	2.00302257
Dispersion correction	-0.028934560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86615	5.41278	-0.45337
y	10.02528	-9.24401	0.78127
z	-7.81646	8.18932	0.37286
μ [Debye]			2.48388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75771281	Eh
Final Single Point Energy	-1968.78664737
Nuclear Repulsion	2486.27251036	Eh
Dispersion correction	-0.028934560	Eh

Report data

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