piperophos_CONF1694_octanol

Title:	piperophos_CONF1694_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366839
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_CONF1694_octanol
S	-0.083270	1.428862	-0.975099
S	2.567076	-0.023143	-2.239512
P	1.596717	0.272793	-0.605218
O	-0.901068	-0.001375	2.400169
O	2.405222	0.954919	0.598639
O	0.952890	-0.991891	0.122468
N	-2.356995	-0.355827	0.707772
C	-3.050961	0.060396	-0.513423
C	-4.547577	0.206066	-0.222667
C	-5.149540	-1.039771	0.413762
C	-4.351799	-1.438117	1.648006
C	-2.873186	-1.575923	1.316896
C	-2.761742	-0.883331	-1.675296
C	-1.377937	0.332271	1.320728
C	-0.845777	1.603993	0.676215
C	3.548327	1.802625	0.387070
C	1.771724	-2.050541	0.663879
C	3.183164	3.174749	-0.136507
C	0.870762	-3.197305	1.056134
C	4.425937	4.044265	-0.255837
C	0.118241	-3.822377	-0.107972
H	-2.690882	1.045632	-0.798519
H	-4.687295	1.058000	0.449819
H	-5.062405	0.454700	-1.153749
H	-6.193350	-0.854719	0.676257
H	-5.154335	-1.867043	-0.302214
H	-4.712828	-2.385090	2.055381
H	-4.475687	-0.686229	2.433496
H	-2.721863	-2.410556	0.625672
H	-2.298291	-1.799076	2.210566
H	-3.195286	-0.478334	-2.590679
H	-3.179237	-1.879907	-1.531035
H	-1.688477	-0.986131	-1.835434
H	-0.118728	2.041834	1.356831
H	-1.636074	2.345827	0.537913
H	4.248671	1.303822	-0.287649
H	4.023025	1.877471	1.365893
H	2.498786	-2.368215	-0.089147
H	2.317223	-1.674046	1.531270
H	2.459861	3.645052	0.534100
H	2.705185	3.087581	-1.115460
H	0.174066	-2.862816	1.829429
H	1.511708	-3.947199	1.527257
H	4.171391	5.037195	-0.626070
H	4.922637	4.170613	0.707839
H	5.150789	3.612793	-0.948574
H	0.805219	-4.197618	-0.869212
H	-0.556139	-3.114451	-0.591156
H	-0.485925	-4.664392	0.231328

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	2.072598
S1	C15	1.827273
S2	P3	1.923562
P3	O5	1.602575
P3	O6	1.594825
O4	C14	1.226343
O5	C16	1.438769
O6	C17	1.443729
N7	C14	1.344525
N7	C8	1.464974
N7	C12	1.458122
C8	H22	1.087026
C8	C9	1.531541
C8	C13	1.524538
C9	H23	1.094326
C9	H24	1.092603
C9	C10	1.522994
C10	H26	1.094086
C10	C11	1.522639
C10	H25	1.092102
C11	H28	1.094385
C11	C12	1.521486
C11	H27	1.092270
C12	H29	1.094213
C12	H30	1.085794
C13	H33	1.090004
C13	H32	1.090081
C13	H31	1.090830
C14	C15	1.521798
C15	H35	1.092710
C15	H34	1.087908
C16	H36	1.092946
C16	C18	1.513341
C16	H37	1.090429
C17	H39	1.091643
C17	C19	1.510187
C17	H38	1.093885
C18	H40	1.092733
C18	H41	1.092891
C18	C20	1.521441
C19	H43	1.093211
C19	H42	1.093276
C19	C21	1.520574
C20	H44	1.089851
C20	H46	1.091542
C20	H45	1.091488
C21	H49	1.090473
C21	H47	1.091893
C21	H48	1.090603

Solvation input


CPCM Dielectric	-0.02908932Eh
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	-1968.78878216	Eh
Nuclear Repulsion	2470.05151717	Eh
Electronic Energy	-4438.84029932	Eh
One Electron Energy	-7620.15088280	Eh
Two Electron Energy	3181.31058347	Eh
Potential Energy	-3931.56170026	Eh
Kinetic Energy	1962.77291810	Eh
Virial Ratio	2.00306498
Dispersion correction	-0.028992336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.68216	12.34133	-1.34083
y	-6.95090	7.23906	0.28815
z	5.80856	-5.44046	0.36810
μ [Debye]			3.60931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78878216	Eh
Final Single Point Energy	-1968.81777449
CPCM Dielectric	-0.02908932	Eh
Nuclear Repulsion	2470.05151717	Eh
Dispersion correction	-0.028992336	Eh

Report data

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