Temephos_CONF113_water

Title:	Temephos_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392232
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_CONF113_water
S	0.047243	-3.233716	-0.105716
S	-5.433466	0.740499	-1.573161
S	4.219057	2.263879	0.419397
P	-5.621514	0.846752	0.329483
P	5.539558	1.013533	-0.177834
O	-4.291445	0.573965	1.207591
O	5.000984	-0.180431	-1.128951
O	-6.631137	-0.166720	1.027793
O	-6.092147	2.240471	0.938268
O	6.733906	1.569668	-1.068959
O	6.327392	0.183390	0.927081
C	-1.206222	-2.042149	0.266666
C	1.493018	-2.253963	-0.377276
C	-3.296769	-0.319104	0.868705
C	3.830881	-0.858842	-0.847684
C	-2.527369	-2.453369	0.110954
C	2.627632	-2.518603	0.379663
C	-0.942551	-0.762091	0.743000
C	1.539066	-1.288476	-1.380467
C	-3.574582	-1.602327	0.423994
C	3.807050	-1.828362	0.139633
C	-1.987133	0.103817	1.025297
C	2.702618	-0.573252	-1.602639
C	-7.932510	-0.409459	0.478232
C	-5.557000	3.475221	0.444064
C	6.495758	2.520180	-2.114814
C	6.717111	0.777209	2.172814
H	-2.753990	-3.445626	-0.258602
H	2.599239	-3.263778	1.163571
H	0.073328	-0.420621	0.889166
H	0.664468	-1.084171	-1.984134
H	-4.591356	-1.955961	0.316457
H	4.692108	-2.052900	0.719327
H	-1.778777	1.104649	1.381036
H	2.741580	0.184577	-2.374078
H	-7.858282	-0.854024	-0.513399
H	-8.517972	0.508228	0.425643
H	-8.424814	-1.106829	1.150342
H	-4.470626	3.500278	0.528537
H	-5.845054	3.634865	-0.594325
H	-5.979736	4.263465	1.060756
H	5.831494	2.111621	-2.876138
H	6.070559	3.440025	-1.714951
H	7.462206	2.734687	-2.562372
H	7.404130	1.608028	2.016034
H	5.846601	1.122385	2.729056
H	7.220495	-0.001143	2.739383

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	C12	1.769089
S1	C13	1.767463
S2	P4	1.914864
S3	P5	1.914098
P4	O8	1.591886
P4	O6	1.616963
P4	O9	1.592032
P5	O11	1.590804
P5	O10	1.590552
P5	O7	1.618714
O6	C14	1.379056
O7	C15	1.381482
O8	C24	1.433357
O9	C25	1.433606
O10	C26	1.433178
O11	C27	1.433999
C12	C16	1.392400
C12	C18	1.391030
C13	C17	1.389367
C13	C19	1.393082
C14	C20	1.386221
C14	C22	1.385110
C15	C23	1.387262
C15	C21	1.383955
C16	H28	1.082822
C16	C20	1.385251
C17	C21	1.387470
C17	H29	1.081944
C18	H30	1.081654
C18	C22	1.385872
C19	C23	1.383748
C19	H31	1.082163
C20	H32	1.081874
C21	H33	1.081568
C22	H34	1.082417
C23	H35	1.082100
C24	H38	1.086471
C24	H36	1.089257
C24	H37	1.089808
C25	H39	1.089941
C25	H40	1.089364
C25	H41	1.086436
C26	H43	1.089403
C26	H44	1.086436
C26	H42	1.089854
C27	H46	1.089192
C27	H45	1.089420
C27	H47	1.086383

Solvation input


CPCM Dielectric	-0.03548461Eh
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	-2950.72135206	Eh
Nuclear Repulsion	3275.99248258	Eh
Electronic Energy	-6226.71383463	Eh
One Electron Energy	-10583.93084701	Eh
Two Electron Energy	4357.21701238	Eh
Potential Energy	-5893.28796701	Eh
Kinetic Energy	2942.56661496	Eh
Virial Ratio	2.00277130
Dispersion correction	-0.023145184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35750	0.21319	0.57069
y	7.54594	-6.65498	0.89096
z	1.82108	-1.38824	0.43285
μ [Debye]			2.90574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72135206	Eh
Final Single Point Energy	-2950.74449724
CPCM Dielectric	-0.03548461	Eh
Nuclear Repulsion	3275.99248258	Eh
Dispersion correction	-0.023145184	Eh

Report data

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