piperophos_CONF1612_gas

Title:	piperophos_CONF1612_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366937
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_CONF1612_gas
S	-0.303627	-1.721571	0.095545
S	2.227663	-0.888728	-2.034671
P	1.493373	-0.728097	-0.270092
O	-1.228947	1.094148	-2.072166
O	1.185050	0.742216	0.263291
O	2.349374	-1.344370	0.939203
N	-2.563821	0.748067	-0.280024
C	-3.112847	-0.087495	0.783261
C	-4.640453	0.026045	0.788097
C	-5.117112	1.472004	0.853381
C	-4.474482	2.285698	-0.262432
C	-2.958930	2.147705	-0.235873
C	-2.491486	0.244746	2.138184
C	-1.694828	0.340695	-1.240135
C	-1.307459	-1.132493	-1.304986
C	1.931268	1.896725	-0.153006
C	3.144837	-2.522555	0.763991
C	1.027264	3.108109	-0.109178
C	4.608386	-2.170272	0.600330
C	0.452124	3.401224	1.269314
C	5.469816	-3.422623	0.523660
H	-2.870948	-1.126407	0.566638
H	-5.026990	-0.436816	-0.125145
H	-5.038069	-0.551929	1.625733
H	-6.205700	1.509428	0.778873
H	-4.863529	1.910332	1.823327
H	-4.740658	3.341370	-0.175341
H	-4.846748	1.944284	-1.232811
H	-2.556314	2.616650	0.668745
H	-2.508955	2.657240	-1.082773
H	-1.406169	0.173068	2.086238
H	-2.839652	-0.462055	2.892095
H	-2.750568	1.244733	2.486055
H	-0.739240	-1.279019	-2.222944
H	-2.175636	-1.793094	-1.338255
H	2.316974	1.743004	-1.163636
H	2.781381	2.015308	0.525604
H	2.988061	-3.128910	1.658112
H	2.796316	-3.103033	-0.095648
H	0.227710	2.977397	-0.841034
H	1.623904	3.959021	-0.450334
H	4.924686	-1.547895	1.440815
H	4.730936	-1.573166	-0.305672
H	-0.152247	4.308593	1.252166
H	-0.183117	2.587649	1.618309
H	1.241229	3.546074	2.009896
H	5.197671	-4.044380	-0.330440
H	5.372569	-4.033712	1.422592
H	6.522645	-3.165354	0.416208

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	2.085639
S1	C15	1.821038
S2	P3	1.918000
P3	O5	1.594171
P3	O6	1.604657
O4	C14	1.215324
O5	C16	1.436327
O6	C17	1.432334
N7	C12	1.455008
N7	C8	1.459510
N7	C14	1.357540
C8	C9	1.531827
C8	C13	1.527184
C8	H22	1.088475
C9	H24	1.092605
C9	H23	1.094377
C9	C10	1.523897
C10	H26	1.094181
C10	H25	1.091776
C10	C11	1.523191
C11	H27	1.092189
C11	C12	1.522053
C11	H28	1.093975
C12	H30	1.085976
C12	H29	1.095602
C13	H32	1.090490
C13	H31	1.088921
C13	H33	1.090005
C14	C15	1.524645
C15	H34	1.089491
C15	H35	1.091436
C16	H36	1.092599
C16	C18	1.512149
C16	H37	1.094196
C17	C19	1.514221
C17	H38	1.091649
C17	H39	1.094258
C18	H41	1.093809
C18	H40	1.091781
C18	C20	1.522151
C19	H42	1.092618
C19	H43	1.091968
C19	C21	1.521947
C20	H46	1.091847
C20	H44	1.090356
C20	H45	1.089602
C21	H47	1.090931
C21	H49	1.089120
C21	H48	1.091314

Total SCF energy

	Value	Units
Total Energy	-1968.75954227	Eh
Nuclear Repulsion	2451.54680998	Eh
Electronic Energy	-4420.30635225	Eh
One Electron Energy	-7582.55599025	Eh
Two Electron Energy	3162.24963800	Eh
Potential Energy	-3931.58485320	Eh
Kinetic Energy	1962.82531092	Eh
Virial Ratio	2.00302331
Dispersion correction	-0.028049966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37020	7.57264	-0.79757
y	11.13665	-11.23568	-0.09903
z	14.86124	-13.49031	1.37092
μ [Debye]			4.03926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75954227	Eh
Final Single Point Energy	-1968.78759224
Nuclear Repulsion	2451.54680998	Eh
Dispersion correction	-0.028049966	Eh

Report data

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