piperophos_CONF502_gas

Title:	piperophos_CONF502_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366898
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_CONF502_gas
S	0.587380	-0.690603	1.297626
S	0.405922	0.110839	-2.052550
P	1.501180	-0.080080	-0.486450
O	-1.024202	2.469390	0.293151
O	2.312767	1.199214	0.000190
O	2.638397	-1.207963	-0.568765
N	-2.406993	0.688097	0.489315
C	-2.782676	-0.591656	1.081680
C	-2.942149	-1.638535	-0.022514
C	-3.909995	-1.187289	-1.108818
C	-3.485351	0.168982	-1.656288
C	-3.308759	1.188005	-0.539027
C	-4.020572	-0.458618	1.965927
C	-1.288951	1.389198	0.785910
C	-0.312816	0.812336	1.805308
C	2.460592	2.417803	-0.745348
C	2.534230	-2.353151	-1.422361
C	2.353360	3.590695	0.202672
C	1.639075	-3.429880	-0.842790
C	3.373252	3.570979	1.331716
C	2.105822	-3.968853	0.501090
H	-1.969905	-0.931241	1.718671
H	-1.956659	-1.812419	-0.464818
H	-3.267101	-2.582562	0.421950
H	-3.938829	-1.927796	-1.910564
H	-4.928601	-1.130060	-0.711635
H	-4.221342	0.546645	-2.369817
H	-2.538344	0.068322	-2.191530
H	-4.278300	1.424306	-0.087340
H	-2.902858	2.118474	-0.924989
H	-3.861386	0.283995	2.748402
H	-4.236798	-1.412243	2.448889
H	-4.911939	-0.167128	1.411214
H	-0.804944	0.532522	2.738888
H	0.411704	1.589447	2.036763
H	1.691444	2.476300	-1.517832
H	3.438813	2.389579	-1.232043
H	2.175535	-2.046062	-2.407552
H	3.557041	-2.717507	-1.529486
H	1.335629	3.633290	0.594971
H	2.485340	4.494443	-0.398937
H	1.604715	-4.242075	-1.574464
H	0.614917	-3.051560	-0.770802
H	4.394843	3.543800	0.948277
H	3.279551	4.461520	1.953014
H	3.242528	2.704210	1.978980
H	2.132616	-3.193092	1.265690
H	3.107723	-4.395216	0.429457
H	1.438809	-4.753668	0.856661

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	2.095399
S1	C15	1.823985
S2	P3	1.920601
P3	O5	1.591253
P3	O6	1.603795
O4	C14	1.216437
O5	C16	1.436189
O6	C17	1.432108
N7	C14	1.352601
N7	C12	1.456220
N7	C8	1.459384
C8	C13	1.527082
C8	H22	1.087047
C8	C9	1.529912
C9	H24	1.092854
C9	H23	1.094102
C9	C10	1.523288
C10	H26	1.094800
C10	H25	1.091778
C10	C11	1.522996
C11	C12	1.522454
C11	H27	1.092445
C11	H28	1.092446
C12	H30	1.086046
C12	H29	1.095385
C13	H33	1.089591
C13	H32	1.090599
C13	H31	1.090450
C14	C15	1.524723
C15	H35	1.087383
C15	H34	1.091814
C16	C18	1.511925
C16	H37	1.092971
C16	H36	1.091669
C17	H38	1.092505
C17	H39	1.091042
C17	C19	1.515437
C18	H40	1.091554
C18	C20	1.521614
C18	H41	1.093669
C19	H43	1.094170
C19	H42	1.093704
C19	C21	1.521301
C20	H45	1.089887
C20	H44	1.091518
C20	H46	1.089646
C21	H47	1.089558
C21	H48	1.091202
C21	H49	1.089620

Total SCF energy

	Value	Units
Total Energy	-1968.75805963	Eh
Nuclear Repulsion	2507.18141044	Eh
Electronic Energy	-4475.93947007	Eh
One Electron Energy	-7694.03559386	Eh
Two Electron Energy	3218.09612379	Eh
Potential Energy	-3931.58386780	Eh
Kinetic Energy	1962.82580818	Eh
Virial Ratio	2.00302230
Dispersion correction	-0.029216239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.20977	9.79358	-0.41619
y	-5.00041	4.10625	-0.89417
z	4.94094	-4.44469	0.49625
μ [Debye]			2.80637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75805963	Eh
Final Single Point Energy	-1968.78727587
Nuclear Repulsion	2507.18141044	Eh
Dispersion correction	-0.029216239	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License