piperophos_CONF1562_octanol

Title:	piperophos_CONF1562_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366851
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_CONF1562_octanol
S	0.141217	0.454131	1.385488
S	0.898820	-1.346818	-1.435696
P	1.547421	-0.477882	0.163436
O	-2.938208	-0.340268	2.906330
O	2.570241	0.734825	-0.035590
O	2.295122	-1.424104	1.209499
N	-3.089441	0.199641	0.713175
C	-2.577349	0.159510	-0.659469
C	-2.648858	1.556660	-1.277016
C	-4.030756	2.185326	-1.162954
C	-4.488218	2.172796	0.288344
C	-4.423702	0.768352	0.866927
C	-3.288231	-0.904078	-1.487073
C	-2.457814	-0.321600	1.779293
C	-1.067192	-0.906719	1.578410
C	2.662101	1.504993	-1.250225
C	3.110307	-2.542187	0.801564
C	1.524588	2.489904	-1.406957
C	4.404387	-2.126006	0.134805
C	1.718465	3.332390	-2.658835
C	5.269829	-3.344571	-0.152354
H	-1.525519	-0.110875	-0.629818
H	-1.920195	2.194684	-0.767293
H	-2.333225	1.491961	-2.320861
H	-4.006701	3.207001	-1.547974
H	-4.749776	1.639352	-1.781434
H	-5.511976	2.542508	0.378513
H	-3.855026	2.837504	0.884122
H	-5.150182	0.123553	0.362147
H	-4.685698	0.774140	1.921042
H	-3.209497	-1.882389	-1.010040
H	-2.819536	-0.977970	-2.469363
H	-4.346064	-0.691137	-1.642901
H	-1.013065	-1.571648	0.714459
H	-0.811573	-1.480590	2.465915
H	2.714309	0.828526	-2.106670
H	3.617195	2.025241	-1.175257
H	3.309723	-3.085669	1.725289
H	2.525601	-3.194480	0.147864
H	1.470030	3.133533	-0.525615
H	0.573991	1.954010	-1.473161
H	4.942433	-1.427533	0.780001
H	4.194506	-1.603322	-0.802159
H	1.755323	2.712336	-3.556217
H	0.896852	4.037901	-2.781253
H	2.643783	3.909495	-2.615561
H	6.197825	-3.053411	-0.644357
H	4.760234	-4.052811	-0.808021
H	5.536183	-3.873319	0.764542

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	2.083139
S1	C15	1.830132
S2	P3	1.932086
P3	O5	1.598884
P3	O6	1.596446
O4	C14	1.225292
O5	C16	1.441158
O6	C17	1.442583
N7	C12	1.458535
N7	C14	1.344341
N7	C8	1.465606
C8	H22	1.086432
C8	C13	1.523647
C8	C9	1.529217
C9	H23	1.094460
C9	H24	1.092439
C9	C10	1.522456
C10	H25	1.092080
C10	H26	1.094347
C10	C11	1.521741
C11	H28	1.094404
C11	C12	1.520324
C11	H27	1.092199
C12	H30	1.086202
C12	H29	1.094688
C13	H32	1.090884
C13	H33	1.090246
C13	H31	1.091262
C14	C15	1.522021
C15	H35	1.087352
C15	H34	1.091546
C16	H37	1.090176
C16	C18	1.512796
C16	H36	1.092626
C17	H39	1.093019
C17	H38	1.090141
C17	C19	1.514073
C18	H41	1.093252
C18	H40	1.092702
C18	C20	1.521371
C19	H43	1.093229
C19	C21	1.521956
C19	H42	1.092536
C20	H44	1.091384
C20	H45	1.089853
C20	H46	1.091392
C21	H48	1.091417
C21	H47	1.089962
C21	H49	1.091429

Solvation input


CPCM Dielectric	-0.02559451Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78692492	Eh
Nuclear Repulsion	2423.52654438	Eh
Electronic Energy	-4392.31346930	Eh
One Electron Energy	-7526.09660423	Eh
Two Electron Energy	3133.78313493	Eh
Potential Energy	-3931.56081141	Eh
Kinetic Energy	1962.77388650	Eh
Virial Ratio	2.00306354
Dispersion correction	-0.026866839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.60978	2.56124	0.95146
y	6.61409	-6.22831	0.38579
z	-17.79011	15.65718	-2.13293
μ [Debye]			6.01687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78692492	Eh
Final Single Point Energy	-1968.81379176
CPCM Dielectric	-0.02559451	Eh
Nuclear Repulsion	2423.52654438	Eh
Dispersion correction	-0.026866839	Eh

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