Temephos_CONF605_water

Title:	Temephos_CONF605_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392004
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_CONF605_water
S	0.093898	-3.208516	0.581941
S	-5.053199	1.327366	2.149953
S	7.109290	1.926230	-0.338146
P	-5.645362	0.853181	0.391701
P	5.542007	0.923266	-0.779221
O	-4.529823	0.272612	-0.625610
O	5.097177	-0.056525	0.424190
O	-6.266105	2.018835	-0.496296
O	-6.757266	-0.278008	0.259523
O	4.235935	1.755715	-1.167123
O	5.633841	-0.109254	-1.986713
C	-1.240633	-2.096784	0.252863
C	1.535330	-2.190497	0.480038
C	-3.461474	-0.524806	-0.282730
C	3.899847	-0.757665	0.404993
C	-2.425155	-2.290443	0.953490
C	2.664949	-2.733686	-0.122102
C	-1.179117	-1.111222	-0.728956
C	1.600667	-0.922148	1.051128
C	-3.545848	-1.520959	0.676678
C	3.855937	-2.023151	-0.151499
C	-2.280392	-0.311640	-0.979515
C	2.778914	-0.196790	0.997741
C	-5.649428	3.312532	-0.541793
C	-7.871441	-0.322216	1.161093
C	3.903260	2.970028	-0.481339
C	6.187170	0.286300	-3.249107
H	-2.488290	-3.049429	1.722566
H	2.623978	-3.715151	-0.576236
H	-0.272145	-0.952395	-1.297230
H	0.735201	-0.490194	1.536181
H	-4.462143	-1.714704	1.217575
H	4.735941	-2.458970	-0.604903
H	-2.228142	0.464478	-1.732138
H	2.829600	0.788627	1.442661
H	-4.629644	3.250852	-0.921620
H	-5.643381	3.775750	0.444292
H	-6.246492	3.916110	-1.219520
H	-8.493268	0.567090	1.062191
H	-8.453556	-1.197990	0.888749
H	-7.534230	-0.419586	2.192428
H	3.786996	2.806792	0.589863
H	4.665002	3.730294	-0.650000
H	2.957579	3.308435	-0.895131
H	6.202326	-0.602351	-3.873461
H	5.573064	1.050241	-3.725023
H	7.204165	0.658858	-3.127733

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	1.767618
S1	C12	1.767827
S2	P4	1.914930
S3	P5	1.912292
P4	O8	1.591418
P4	O9	1.591663
P4	O6	1.617532
P5	O7	1.614330
P5	O10	1.596641
P5	O11	1.591404
O6	C14	1.376522
O7	C15	1.387647
O8	C24	1.433880
O9	C25	1.433935
O10	C26	1.433711
O11	C27	1.433972
C12	C18	1.392510
C12	C16	1.389775
C13	C17	1.390563
C13	C19	1.392524
C14	C22	1.387769
C14	C20	1.385606
C15	C23	1.386514
C15	C21	1.383136
C16	H28	1.082369
C16	C20	1.387330
C17	C21	1.387147
C17	H29	1.082215
C18	C22	1.383806
C18	H30	1.082016
C19	C23	1.384652
C19	H31	1.082078
C20	H32	1.081528
C21	H33	1.081629
C22	H34	1.082373
C23	H35	1.082391
C24	H36	1.089969
C24	H38	1.086327
C24	H37	1.089482
C25	H40	1.086282
C25	H41	1.089424
C25	H39	1.089640
C26	H43	1.089358
C26	H42	1.089788
C26	H44	1.086304
C27	H46	1.089600
C27	H47	1.089867
C27	H45	1.086162

Solvation input


CPCM Dielectric	-0.03814259Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72083501	Eh
Nuclear Repulsion	3275.79416031	Eh
Electronic Energy	-6226.51499532	Eh
One Electron Energy	-10582.47640401	Eh
Two Electron Energy	4355.96140868	Eh
Potential Energy	-5893.27766474	Eh
Kinetic Energy	2942.55682973	Eh
Virial Ratio	2.00277446
Dispersion correction	-0.023324192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.59512	6.49472	-2.10040
y	7.63169	-6.76173	0.86995
z	-6.58149	5.06173	-1.51975
μ [Debye]			6.95085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72083501	Eh
Final Single Point Energy	-2950.7441592
CPCM Dielectric	-0.03814259	Eh
Nuclear Repulsion	3275.79416031	Eh
Dispersion correction	-0.023324192	Eh

Report data

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