piperophos_CONF871_gas

Title:	piperophos_CONF871_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366889
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_CONF871_gas
S	-0.427610	1.561841	0.962704
S	1.926530	1.800197	-1.488997
P	1.216489	0.755936	-0.043857
O	-1.630203	0.328053	-2.225305
O	2.168009	0.510504	1.224314
O	0.749586	-0.733909	-0.370329
N	-2.892646	-0.216555	-0.430759
C	-3.403570	0.023808	0.915033
C	-2.939302	-1.096843	1.849908
C	-3.273060	-2.483103	1.310271
C	-2.735432	-2.638710	-0.106795
C	-3.235791	-1.511251	-0.999626
C	-4.919121	0.210622	0.913586
C	-2.036453	0.587227	-1.109179
C	-1.550457	1.867242	-0.441565
C	3.068897	1.512996	1.710123
C	1.079731	-1.396745	-1.603605
C	4.452783	0.923219	1.882632
C	2.492991	-1.938721	-1.605884
C	5.065139	0.411544	0.586843
C	2.801069	-2.880535	-0.451304
H	-2.972619	0.949346	1.290794
H	-1.856423	-1.006681	1.970420
H	-3.382876	-0.948003	2.837441
H	-2.851426	-3.246744	1.966579
H	-4.355727	-2.644664	1.313212
H	-3.034243	-3.599239	-0.532750
H	-1.641708	-2.619463	-0.089890
H	-4.321732	-1.582013	-1.119163
H	-2.804438	-1.573130	-1.994356
H	-5.458514	-0.687307	0.613502
H	-5.210393	1.013422	0.235996
H	-5.261910	0.474835	1.914266
H	-2.359826	2.481338	-0.043741
H	-1.020727	2.452524	-1.192305
H	2.677568	1.875801	2.662942
H	3.106020	2.357020	1.015363
H	0.350154	-2.203779	-1.682044
H	0.916912	-0.715682	-2.439527
H	4.424538	0.125394	2.629027
H	5.080340	1.713221	2.304884
H	3.199537	-1.104772	-1.621432
H	2.628098	-2.459254	-2.558328
H	6.099303	0.105359	0.741912
H	4.524038	-0.452851	0.204223
H	5.053781	1.176461	-0.190215
H	2.115061	-3.729408	-0.435509
H	2.724165	-2.375593	0.511025
H	3.812275	-3.278747	-0.534363

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	2.089428
S1	C15	1.823740
S2	P3	1.919132
P3	O5	1.604333
P3	O6	1.595061
O4	C14	1.215709
O5	C16	1.432690
O6	C17	1.438512
N7	C14	1.356240
N7	C8	1.459443
N7	C12	1.455196
C8	C13	1.527022
C8	H22	1.087904
C8	C9	1.531468
C9	C10	1.524572
C9	H23	1.093288
C9	H24	1.092764
C10	H26	1.094659
C10	H25	1.091633
C10	C11	1.523592
C11	H28	1.094024
C11	H27	1.092402
C11	C12	1.522718
C12	H30	1.085994
C12	H29	1.094790
C13	H31	1.089620
C13	H32	1.090163
C13	H33	1.090263
C14	C15	1.523266
C15	H34	1.091080
C15	H35	1.089394
C16	H36	1.092076
C16	C18	1.514179
C16	H37	1.093822
C17	C19	1.513620
C17	H39	1.090469
C17	H38	1.090752
C18	H40	1.092899
C18	H41	1.093722
C18	C20	1.521795
C19	H42	1.093124
C19	H43	1.093782
C19	C21	1.521506
C20	H44	1.089629
C20	H46	1.090434
C20	H45	1.089205
C21	H49	1.089958
C21	H48	1.089476
C21	H47	1.091532

Total SCF energy

	Value	Units
Total Energy	-1968.75914570	Eh
Nuclear Repulsion	2496.00228036	Eh
Electronic Energy	-4464.76142606	Eh
One Electron Energy	-7671.50650646	Eh
Two Electron Energy	3206.74508039	Eh
Potential Energy	-3931.58578925	Eh
Kinetic Energy	1962.82664355	Eh
Virial Ratio	2.00302243
Dispersion correction	-0.029590176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27109	0.62790	-0.64319
y	-19.72810	19.11227	-0.61583
z	7.62512	-6.30037	1.32475
μ [Debye]			4.05725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7591457	Eh
Final Single Point Energy	-1968.78873588
Nuclear Repulsion	2496.00228036	Eh
Dispersion correction	-0.029590176	Eh

Report data

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