Temephos_CONF120_octanol

Title:	Temephos_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392592
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF120_octanol
S	0.186482	-3.730872	0.326259
S	-4.493093	1.204185	2.859444
S	3.254785	2.296513	-1.274330
P	-4.893588	1.164481	0.987127
P	4.816655	1.211264	-1.049258
O	-4.558464	-0.200418	0.192372
O	4.680525	-0.341191	-1.485140
O	-4.162329	2.217181	0.046012
O	-6.417315	1.356516	0.572984
O	6.116222	1.620905	-1.871340
O	5.390839	1.052290	0.426067
C	-1.188422	-2.614240	0.284405
C	1.514346	-2.696854	-0.225318
C	-3.418148	-0.957256	0.272779
C	3.623018	-1.114565	-1.055679
C	-1.079930	-1.285778	0.680123
C	2.652602	-2.582101	0.562869
C	-2.427945	-3.107720	-0.109248
C	1.448555	-2.031221	-1.447021
C	-2.184522	-0.449417	0.659038
C	3.717045	-1.795598	0.145373
C	-3.543589	-2.286986	-0.099553
C	2.494502	-1.223079	-1.855893
C	-3.970697	3.576799	0.449735
C	-7.477171	0.760704	1.328218
C	6.020004	2.105261	-3.215350
C	5.385047	2.147060	1.348792
H	-0.127937	-0.881333	0.998545
H	2.710945	-3.094212	1.514453
H	-2.531549	-4.135767	-0.432658
H	0.572629	-2.126491	-2.075680
H	-2.057649	0.586073	0.944325
H	4.605807	-1.713075	0.756907
H	-4.506591	-2.675285	-0.405768
H	2.442262	-0.695989	-2.799419
H	-4.923806	4.098358	0.541605
H	-3.378657	4.050078	-0.329449
H	-3.431328	3.635048	1.395534
H	-7.394480	-0.326790	1.340496
H	-7.487975	1.136259	2.351529
H	-8.403642	1.040963	0.832924
H	7.034990	2.321461	-3.538668
H	5.586549	1.355602	-3.878066
H	5.425776	3.018079	-3.261286
H	5.831509	1.777568	2.268380
H	5.975967	2.984229	0.976054
H	4.367856	2.482017	1.551338

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	C13	1.771060
S1	C12	1.771717
S2	P4	1.915083
S3	P5	1.915166
P4	O8	1.590162
P4	O9	1.590640
P4	O6	1.614588
P5	O11	1.591083
P5	O10	1.591383
P5	O7	1.618222
O6	C14	1.370981
O7	C15	1.378719
O8	C24	1.431180
O9	C25	1.431316
O10	C26	1.431859
O11	C27	1.431774
C12	C16	1.390386
C12	C18	1.391008
C13	C17	1.389257
C13	C19	1.392822
C14	C20	1.388859
C14	C22	1.386560
C15	C21	1.383898
C15	C23	1.387684
C16	H28	1.082247
C16	C20	1.385665
C17	H29	1.082208
C17	C21	1.387778
C18	C22	1.385049
C18	H30	1.082686
C19	H31	1.082375
C19	C23	1.383573
C20	H32	1.081538
C21	H33	1.081980
C22	H34	1.082551
C23	H35	1.082032
C24	H37	1.087029
C24	H36	1.090358
C24	H38	1.090343
C25	H41	1.087295
C25	H40	1.090103
C25	H39	1.090702
C26	H42	1.086956
C26	H44	1.090162
C26	H43	1.090442
C27	H46	1.090400
C27	H45	1.086966
C27	H47	1.089908

Solvation input


CPCM Dielectric	-0.02993184Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73558071	Eh
Nuclear Repulsion	3321.63761882	Eh
Electronic Energy	-6272.37319953	Eh
One Electron Energy	-10675.09232076	Eh
Two Electron Energy	4402.71912123	Eh
Potential Energy	-5893.30288494	Eh
Kinetic Energy	2942.56730422	Eh
Virial Ratio	2.00277590
Dispersion correction	-0.023107412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41372	-0.08933	0.32439
y	9.73428	-8.62032	1.11396
z	-1.08808	0.47614	-0.61194
μ [Debye]			3.33413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73558071	Eh
Final Single Point Energy	-2950.75868813
CPCM Dielectric	-0.02993184	Eh
Nuclear Repulsion	3321.63761882	Eh
Dispersion correction	-0.023107412	Eh

Report data

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