piperophos_CONF500_gas

Title:	piperophos_CONF500_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366899
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_CONF500_gas
S	-0.007025	-1.759402	0.012554
S	2.292306	-0.208685	-1.987579
P	1.543385	-0.378116	-0.229768
O	-1.287684	1.075140	-1.946080
O	0.892018	0.927206	0.422894
O	2.531588	-0.878671	0.929899
N	-2.515484	0.506621	-0.136795
C	-2.993693	-0.446919	0.857598
C	-4.526160	-0.463137	0.848140
C	-5.125864	0.929339	1.010389
C	-4.542072	1.881058	-0.026134
C	-3.020552	1.862529	0.012645
C	-2.410433	-0.159678	2.239070
C	-1.651497	0.235955	-1.145987
C	-1.124568	-1.186576	-1.309332
C	1.180155	2.249776	-0.053972
C	3.716918	-1.635971	0.656562
C	2.515735	2.764285	0.442126
C	3.429409	-3.104161	0.419679
C	2.727901	4.209892	0.013063
C	2.755392	-3.797078	1.594370
H	-2.657127	-1.441801	0.571838
H	-4.863044	-0.888758	-0.102179
H	-4.882455	-1.131527	1.635558
H	-6.212464	0.879728	0.916594
H	-4.925185	1.311676	2.015627
H	-4.895087	2.900782	0.143117
H	-4.875678	1.592661	-1.027251
H	-2.665201	2.281633	0.960407
H	-2.602775	2.473114	-0.782428
H	-2.768018	0.779128	2.661615
H	-1.323714	-0.117010	2.190118
H	-2.687535	-0.954396	2.932300
H	-0.585697	-1.220835	-2.255059
H	-1.923897	-1.928664	-1.350444
H	0.361363	2.865414	0.320453
H	1.134652	2.264255	-1.144799
H	4.237270	-1.204004	-0.201459
H	4.344081	-1.502022	1.539286
H	3.317937	2.140075	0.040107
H	2.561067	2.682297	1.530477
H	4.388380	-3.584453	0.205926
H	2.829535	-3.215110	-0.487535
H	3.691868	4.583871	0.355478
H	2.703786	4.310561	-1.072732
H	1.958034	4.866136	0.422411
H	3.361827	-3.724774	2.498832
H	2.600676	-4.854930	1.384787
H	1.780619	-3.363707	1.815817

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	2.090560
S1	C15	1.823298
S2	P3	1.918199
P3	O6	1.603723
P3	O5	1.598159
O4	C14	1.215212
O5	C16	1.435136
O6	C17	1.432907
N7	C12	1.454618
N7	C14	1.355803
N7	C8	1.458335
C8	C9	1.532582
C8	C13	1.526815
C8	H22	1.088451
C9	H24	1.092574
C9	H23	1.094418
C9	C10	1.524782
C10	H26	1.094055
C10	H25	1.091768
C10	C11	1.523470
C11	H27	1.092292
C11	C12	1.522127
C11	H28	1.093938
C12	H30	1.086045
C12	H29	1.095525
C13	H33	1.090381
C13	H32	1.088657
C13	H31	1.089848
C14	C15	1.525756
C15	H34	1.089016
C15	H35	1.091472
C16	H36	1.090699
C16	H37	1.091872
C16	C18	1.514796
C17	H38	1.092503
C17	C19	1.514713
C17	H39	1.091090
C18	H41	1.092376
C18	C20	1.522790
C18	H40	1.093062
C19	H43	1.093250
C19	H42	1.093616
C19	C21	1.521293
C20	H45	1.090718
C20	H44	1.089193
C20	H46	1.091292
C21	H47	1.091349
C21	H49	1.089510
C21	H48	1.089455

Total SCF energy

	Value	Units
Total Energy	-1968.75887251	Eh
Nuclear Repulsion	2470.20825312	Eh
Electronic Energy	-4438.96712563	Eh
One Electron Energy	-7619.97340287	Eh
Two Electron Energy	3181.00627725	Eh
Potential Energy	-3931.59015470	Eh
Kinetic Energy	1962.83128219	Eh
Virial Ratio	2.00301992
Dispersion correction	-0.027875024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.66581	8.90523	-0.76058
y	6.99218	-7.25116	-0.25898
z	14.94372	-13.59716	1.34656
μ [Debye]			3.98567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75887251	Eh
Final Single Point Energy	-1968.78674753
Nuclear Repulsion	2470.20825312	Eh
Dispersion correction	-0.027875024	Eh

Report data

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