piperophos_CONF1105_gas

Title:	piperophos_CONF1105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366969
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_CONF1105_gas
S	-0.369036	1.432348	0.761808
S	1.952315	1.441234	-1.730659
P	1.308017	0.561742	-0.150945
O	-1.553973	-0.221629	-2.116255
O	2.265473	0.565450	1.135670
O	0.963218	-0.988190	-0.242167
N	-3.064536	-0.239693	-0.433652
C	-3.565886	0.246838	0.848690
C	-3.223245	-0.762923	1.949028
C	-3.678459	-2.177719	1.609515
C	-3.148224	-2.592754	0.242350
C	-3.533243	-1.564343	-0.811798
C	-5.054395	0.577495	0.781597
C	-2.040640	0.308658	-1.136095
C	-1.471092	1.639614	-0.673466
C	2.978338	1.756277	1.502020
C	1.127444	-1.791659	-1.422030
C	4.447119	1.636281	1.157012
C	2.332802	-2.698061	-1.296737
C	5.157114	0.501143	1.879288
C	3.662878	-1.962884	-1.215067
H	-3.048784	1.172283	1.094138
H	-2.138326	-0.755540	2.085214
H	-3.663618	-0.430635	2.892366
H	-3.335535	-2.870227	2.380818
H	-4.771715	-2.238640	1.612507
H	-3.536774	-3.572822	-0.043851
H	-2.057619	-2.677314	0.275039
H	-4.620952	-1.539379	-0.930279
H	-3.113893	-1.813752	-1.782019
H	-5.257358	1.289600	-0.018645
H	-5.377165	1.027155	1.721091
H	-5.679670	-0.298731	0.612248
H	-2.226034	2.366614	-0.373349
H	-0.897159	2.066238	-1.495889
H	2.836649	1.874674	2.578270
H	2.544947	2.632100	1.010782
H	0.208660	-2.369094	-1.516270
H	1.205379	-1.150642	-2.302124
H	4.916314	2.589514	1.417231
H	4.547966	1.530247	0.074498
H	2.324646	-3.348254	-2.176624
H	2.210686	-3.355370	-0.432202
H	6.212535	0.471009	1.610635
H	5.096401	0.619070	2.962490
H	4.727589	-0.468117	1.629139
H	4.493826	-2.668032	-1.224138
H	3.744977	-1.379892	-0.298339
H	3.792797	-1.277905	-2.052967

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	2.098471
S1	C15	1.821400
S2	P3	1.919407
P3	O5	1.603781
P3	O6	1.590439
O4	C14	1.216044
O5	C16	1.435429
O6	C17	1.436875
N7	C14	1.357379
N7	C8	1.460296
N7	C12	1.455121
C8	C13	1.526268
C8	H22	1.088158
C8	C9	1.532241
C9	C10	1.524512
C9	H23	1.093458
C9	H24	1.092808
C10	H25	1.091821
C10	H26	1.094956
C10	C11	1.523989
C11	H28	1.094367
C11	C12	1.522201
C11	H27	1.092436
C12	H29	1.094428
C12	H30	1.085996
C13	H33	1.089688
C13	H31	1.090264
C13	H32	1.090424
C14	C15	1.519821
C15	H34	1.090200
C15	H35	1.089856
C16	C18	1.513521
C16	H36	1.091974
C16	H37	1.093713
C17	H39	1.091578
C17	H38	1.089255
C17	C19	1.513324
C18	H40	1.093851
C18	C20	1.521287
C18	H41	1.092360
C19	H42	1.094083
C19	C21	1.521926
C19	H43	1.092881
C20	H44	1.089493
C20	H45	1.091293
C20	H46	1.089280
C21	H47	1.089858
C21	H48	1.089500
C21	H49	1.090024

Total SCF energy

	Value	Units
Total Energy	-1968.75914465	Eh
Nuclear Repulsion	2468.00853299	Eh
Electronic Energy	-4436.76767764	Eh
One Electron Energy	-7615.61119634	Eh
Two Electron Energy	3178.84351870	Eh
Potential Energy	-3931.59167263	Eh
Kinetic Energy	1962.83252798	Eh
Virial Ratio	2.00301942
Dispersion correction	-0.028287740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16500	1.25237	-0.91263
y	-14.16181	13.91372	-0.24808
z	9.66466	-8.41432	1.25034
μ [Debye]			3.98485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75914465	Eh
Final Single Point Energy	-1968.78743239
Nuclear Repulsion	2468.00853299	Eh
Dispersion correction	-0.028287740	Eh

Report data

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