Temephos_CONF3_water

Title:	Temephos_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392128
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_CONF3_water
S	0.062506	-3.380384	0.525888
S	-4.225758	1.706232	-1.193235
S	4.959956	1.573463	1.452977
P	-5.395893	0.972793	0.133597
P	5.479927	1.022779	-0.305842
O	-5.134781	-0.575158	0.526980
O	4.335624	0.321909	-1.204788
O	-6.952301	0.937680	-0.196473
O	-5.391521	1.638832	1.579912
O	5.986053	2.148252	-1.311135
O	6.647006	-0.054655	-0.428934
C	-1.445099	-2.456986	0.478865
C	1.287781	-2.193514	0.056547
C	-3.887377	-1.162091	0.503191
C	3.345006	-0.509833	-0.730095
C	-2.486793	-2.917478	-0.317213
C	1.039109	-1.156588	-0.838039
C	-1.634436	-1.338708	1.286882
C	2.574041	-2.372895	0.555880
C	-3.714550	-2.271483	-0.304387
C	2.062687	-0.303402	-1.215376
C	-2.851947	-0.681107	1.293500
C	3.609155	-1.542546	0.154761
C	-7.422021	0.570446	-1.499596
C	-5.445547	3.064649	1.726278
C	5.353131	3.433428	-1.359140
C	7.859625	0.110476	0.319368
H	-2.344996	-3.778887	-0.956264
H	0.048008	-1.001982	-1.244090
H	-0.833157	-0.977606	1.918221
H	2.783052	-3.166258	1.262123
H	-4.528238	-2.627582	-0.922620
H	1.867889	0.507121	-1.905723
H	-2.995944	0.179306	1.933735
H	4.606916	-1.718599	0.534282
H	-7.133109	-0.450400	-1.749813
H	-7.041028	1.252996	-2.258607
H	-8.505832	0.637426	-1.467657
H	-5.379540	3.269160	2.791117
H	-4.609277	3.541531	1.215541
H	-6.383620	3.463901	1.341461
H	4.302356	3.346891	-1.635545
H	5.435912	3.944851	-0.400692
H	5.875759	4.007233	-2.119248
H	7.654540	0.166162	1.388333
H	8.471595	-0.763646	0.116143
H	8.395968	1.005470	0.004469

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	1.769248
S1	C12	1.768544
S2	P4	1.915106
S3	P5	1.914959
P4	O9	1.592311
P4	O8	1.591410
P4	O6	1.618358
P5	O7	1.615163
P5	O10	1.591687
P5	O11	1.593138
O6	C14	1.378794
O7	C15	1.377843
O8	C24	1.433048
O9	C25	1.434328
O10	C26	1.433378
O11	C27	1.434458
C12	C18	1.392582
C12	C16	1.389575
C13	C17	1.391883
C13	C19	1.391393
C14	C22	1.388542
C14	C20	1.383041
C15	C21	1.386526
C15	C23	1.385367
C16	C20	1.387394
C16	H28	1.081905
C17	H29	1.082156
C17	C21	1.384927
C18	C22	1.383769
C18	H30	1.082142
C19	H31	1.082539
C19	C23	1.386303
C20	H32	1.082177
C21	H33	1.082346
C22	H34	1.082103
C23	H35	1.081923
C24	H37	1.089554
C24	H38	1.086348
C24	H36	1.090048
C25	H41	1.089710
C25	H40	1.089778
C25	H39	1.086307
C26	H44	1.086350
C26	H42	1.089962
C26	H43	1.089508
C27	H47	1.089880
C27	H45	1.089884
C27	H46	1.086231

Solvation input


CPCM Dielectric	-0.03584598Eh
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	-2950.72157957	Eh
Nuclear Repulsion	3279.67283529	Eh
Electronic Energy	-6230.39441485	Eh
One Electron Energy	-10591.36059761	Eh
Two Electron Energy	4360.96618275	Eh
Potential Energy	-5893.28067013	Eh
Kinetic Energy	2942.55909056	Eh
Virial Ratio	2.00277394
Dispersion correction	-0.023049143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34689	-0.15337	-0.50026
y	8.47737	-7.51699	0.96038
z	-1.99560	1.51403	-0.48157
μ [Debye]			3.01232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72157957	Eh
Final Single Point Energy	-2950.74462871
CPCM Dielectric	-0.03584598	Eh
Nuclear Repulsion	3279.67283529	Eh
Dispersion correction	-0.023049143	Eh

Report data

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