piperophos_CONF1764_octanol

Title:	piperophos_CONF1764_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366828
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_CONF1764_octanol
S	-0.455735	1.722590	0.551639
S	1.936809	1.269892	-1.848212
P	1.292031	0.791709	-0.099214
O	-1.518769	-0.309257	-2.299607
O	2.240776	1.123593	1.145901
O	0.977494	-0.755879	0.148265
N	-2.719284	-0.497802	-0.394254
C	-3.385818	0.085567	0.772368
C	-3.040022	-0.723570	2.022189
C	-3.311917	-2.212004	1.850814
C	-2.610427	-2.731334	0.604262
C	-2.991799	-1.912653	-0.619392
C	-4.886436	0.216318	0.536251
C	-1.939212	0.177305	-1.255619
C	-1.525754	1.600603	-0.919311
C	3.079995	2.291382	1.230844
C	2.035977	-1.738469	0.037096
C	4.492936	1.879407	1.575026
C	1.487666	-3.016187	-0.550165
C	5.174474	1.048190	0.499667
C	1.065903	-2.896398	-2.005198
H	-3.003517	1.091419	0.925019
H	-1.979521	-0.573580	2.244595
H	-3.600021	-0.320251	2.868810
H	-2.971541	-2.754660	2.735050
H	-4.387351	-2.396667	1.771523
H	-2.863504	-3.777809	0.421427
H	-1.525420	-2.684150	0.740104
H	-4.052599	-2.050417	-0.848885
H	-2.437743	-2.245905	-1.491592
H	-5.346791	0.734561	1.378118
H	-5.389992	-0.744440	0.429375
H	-5.086108	0.801374	-0.362599
H	-2.374205	2.255572	-0.715502
H	-0.994365	2.013112	-1.775469
H	2.659059	2.933041	2.006150
H	3.058300	2.842684	0.287429
H	2.846015	-1.355692	-0.589583
H	2.433038	-1.907330	1.038752
H	4.496945	1.346090	2.529229
H	5.055253	2.802128	1.741082
H	0.658609	-3.377527	0.064388
H	2.281221	-3.762682	-0.456718
H	5.202313	1.576401	-0.454438
H	6.203859	0.823544	0.781284
H	4.670337	0.095118	0.336380
H	1.897714	-2.570072	-2.631501
H	0.251838	-2.186070	-2.141822
H	0.724512	-3.858406	-2.387810

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	2.084427
S1	C15	1.823051
S2	P3	1.924420
P3	O5	1.600180
P3	O6	1.598502
O4	C14	1.226143
O5	C16	1.440568
O6	C17	1.448526
N7	C14	1.343961
N7	C8	1.464785
N7	C12	1.458340
C8	H22	1.086828
C8	C13	1.524697
C8	C9	1.528506
C9	H23	1.093903
C9	C10	1.522738
C9	H24	1.092260
C10	H26	1.094050
C10	H25	1.091881
C10	C11	1.521737
C11	H28	1.094495
C11	H27	1.092056
C11	C12	1.520859
C12	H29	1.094049
C12	H30	1.085711
C13	H33	1.090913
C13	H31	1.090524
C13	H32	1.089976
C14	C15	1.519812
C15	H35	1.088827
C15	H34	1.091051
C16	C18	1.511485
C16	H36	1.090877
C16	H37	1.092903
C17	H39	1.090636
C17	C19	1.509332
C17	H38	1.093346
C18	H41	1.093247
C18	H40	1.093136
C18	C20	1.520465
C19	H43	1.093488
C19	C21	1.519656
C19	H42	1.093425
C20	H44	1.090916
C20	H45	1.090600
C20	H46	1.090488
C21	H48	1.089006
C21	H49	1.090137
C21	H47	1.091171

Solvation input


CPCM Dielectric	-0.03115175Eh
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	-1968.78701421	Eh
Nuclear Repulsion	2482.47408210	Eh
Electronic Energy	-4451.26109631	Eh
One Electron Energy	-7645.51485126	Eh
Two Electron Energy	3194.25375496	Eh
Potential Energy	-3931.57214510	Eh
Kinetic Energy	1962.78513089	Eh
Virial Ratio	2.00305784
Dispersion correction	-0.029212935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.30150	3.50652	-0.79498
y	-17.10674	16.93278	-0.17396
z	8.91640	-6.20289	2.71351
μ [Debye]			7.20069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78701421	Eh
Final Single Point Energy	-1968.81622715
CPCM Dielectric	-0.03115175	Eh
Nuclear Repulsion	2482.4740821	Eh
Dispersion correction	-0.029212935	Eh

Report data

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