piperophos_CONF870_gas

Title:	piperophos_CONF870_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366890
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_CONF870_gas
S	-0.430222	1.566590	0.943582
S	1.934494	1.783834	-1.498154
P	1.221620	0.753839	-0.044475
O	-1.628156	0.285759	-2.227887
O	2.165709	0.528494	1.232568
O	0.764431	-0.742178	-0.355831
N	-2.896101	-0.228155	-0.428565
C	-3.406704	0.032264	0.913609
C	-2.949615	-1.079216	1.863009
C	-3.288226	-2.470798	1.340216
C	-2.748948	-2.646280	-0.073983
C	-3.245213	-1.528388	-0.980805
C	-4.920918	0.229306	0.909054
C	-2.036062	0.562816	-1.116693
C	-1.548912	1.851730	-0.467935
C	3.066742	1.536250	1.706678
C	1.089234	-1.410949	-1.587444
C	4.449613	0.947043	1.889277
C	2.505017	-1.945930	-1.596016
C	5.060779	0.412591	0.601899
C	2.822495	-2.886006	-0.442427
H	-2.969924	0.959444	1.278281
H	-1.866584	-0.992405	1.984769
H	-3.394557	-0.916178	2.847694
H	-2.871168	-3.227816	2.006878
H	-4.371549	-2.627723	1.342906
H	-3.049932	-3.611200	-0.488242
H	-1.655138	-2.629714	-0.056340
H	-4.331620	-1.595841	-1.098066
H	-2.815326	-1.604970	-1.975131
H	-5.261540	0.511509	1.905499
H	-5.466666	-0.669305	0.622784
H	-5.206536	1.023651	0.219264
H	-2.358345	2.473548	-0.082112
H	-1.016053	2.424446	-1.226289
H	2.674041	1.912047	2.653750
H	3.106397	2.370889	1.000940
H	0.363041	-2.221941	-1.656325
H	0.917603	-0.735982	-2.426351
H	4.419809	0.161597	2.648603
H	5.078255	1.742897	2.298748
H	3.207313	-1.108611	-1.615085
H	2.638042	-2.466157	-2.548759
H	6.098623	0.119687	0.758485
H	4.526065	-0.465206	0.240886
H	5.038583	1.160138	-0.191874
H	2.743219	-2.382201	0.520370
H	3.836597	-3.276485	-0.527537
H	2.142927	-3.740108	-0.426071

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	2.089355
S1	C15	1.823500
S2	P3	1.918922
P3	O5	1.604033
P3	O6	1.595002
O4	C14	1.215689
O5	C16	1.432555
O6	C17	1.438618
N7	C14	1.356032
N7	C8	1.459440
N7	C12	1.455147
C8	C13	1.526987
C8	H22	1.087853
C8	C9	1.531561
C9	C10	1.524621
C9	H23	1.093306
C9	H24	1.092776
C10	H26	1.094633
C10	H25	1.091536
C10	C11	1.523671
C11	H28	1.094078
C11	H27	1.092370
C11	C12	1.522592
C12	H30	1.085980
C12	H29	1.094797
C13	H32	1.089630
C13	H33	1.090125
C13	H31	1.090213
C14	C15	1.522991
C15	H34	1.091191
C15	H35	1.089515
C16	H36	1.091963
C16	C18	1.514212
C16	H37	1.093737
C17	C19	1.513512
C17	H39	1.090322
C17	H38	1.090784
C18	H40	1.092881
C18	H41	1.093728
C18	C20	1.522007
C19	H42	1.093017
C19	H43	1.093641
C19	C21	1.521612
C20	H44	1.089694
C20	H46	1.090594
C20	H45	1.089393
C21	H48	1.090009
C21	H47	1.089533
C21	H49	1.091591

Total SCF energy

	Value	Units
Total Energy	-1968.75919515	Eh
Nuclear Repulsion	2494.53099152	Eh
Electronic Energy	-4463.29018667	Eh
One Electron Energy	-7668.56392480	Eh
Two Electron Energy	3205.27373813	Eh
Potential Energy	-3931.58814480	Eh
Kinetic Energy	1962.82894965	Eh
Virial Ratio	2.00302127
Dispersion correction	-0.029524799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31747	0.66704	-0.65043
y	-19.57933	18.98507	-0.59426
z	7.77713	-6.45216	1.32497
μ [Debye]			4.04437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75919515	Eh
Final Single Point Energy	-1968.78871995
Nuclear Repulsion	2494.53099152	Eh
Dispersion correction	-0.029524799	Eh

Report data

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