Temephos_CONF441_water

Title:	Temephos_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392092
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_CONF441_water
S	0.011355	-3.277707	0.212650
S	-6.485998	-0.876021	0.732044
S	4.079758	2.203112	0.507700
P	-5.521040	0.744675	0.391845
P	5.338396	1.176901	-0.507228
O	-4.325524	0.646629	-0.695859
O	5.147625	-0.428384	-0.451771
O	-4.860099	1.446104	1.664342
O	-6.283525	1.944805	-0.320773
O	5.382753	1.408147	-2.081791
O	6.878767	1.306406	-0.124899
C	-1.233479	-2.056087	-0.090251
C	1.508391	-2.355035	0.013621
C	-3.297797	-0.259101	-0.484863
C	3.918743	-1.037851	-0.304017
C	-2.350429	-2.425894	-0.832015
C	1.748513	-1.603461	-1.133861
C	-1.153312	-0.773263	0.445049
C	2.487693	-2.445986	0.995576
C	-3.394060	-1.531548	-1.019402
C	2.947991	-0.931528	-1.290126
C	-2.180739	0.132020	0.238820
C	3.699253	-1.788682	0.836482
C	-4.621014	0.771218	2.905492
C	-7.520442	2.412512	0.236597
C	5.450924	2.735046	-2.622500
C	7.295010	1.311062	1.247395
H	-2.414978	-3.413704	-1.269505
H	0.999458	-1.535960	-1.912042
H	-0.291134	-0.471411	1.025326
H	2.308243	-3.019136	1.895764
H	-4.263457	-1.820499	-1.594233
H	3.129780	-0.353841	-2.187109
H	-2.112712	1.132150	0.646770
H	4.462265	-1.855936	1.601147
H	-5.502600	0.222107	3.233753
H	-4.386259	1.542051	3.634919
H	-3.778470	0.086017	2.820194
H	-8.271766	1.622842	0.237352
H	-7.381207	2.782343	1.252529
H	-7.857352	3.228312	-0.396357
H	6.355130	3.247442	-2.294847
H	5.473392	2.626957	-3.703216
H	4.575920	3.317779	-2.336031
H	6.976220	0.404126	1.761262
H	8.380584	1.353503	1.241059
H	6.902136	2.182900	1.769252

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	1.769761
S1	C12	1.770231
S2	P4	1.916647
S3	P5	1.915035
P4	O8	1.596275
P4	O9	1.590446
P4	O6	1.619250
P5	O11	1.592385
P5	O10	1.592071
P5	O7	1.617532
O6	C14	1.386034
O7	C15	1.379649
O8	C24	1.432859
O9	C25	1.435052
O10	C26	1.434460
O11	C27	1.434040
C12	C18	1.392340
C12	C16	1.390880
C13	C19	1.389799
C13	C17	1.392565
C14	C20	1.383517
C14	C22	1.387268
C15	C23	1.382990
C15	C21	1.387831
C16	H28	1.082281
C16	C20	1.387132
C17	C21	1.383712
C17	H29	1.082222
C18	C22	1.384801
C18	H30	1.082214
C19	C23	1.387529
C19	H31	1.082147
C20	H32	1.081561
C21	H33	1.082288
C22	H34	1.082271
C23	H35	1.082323
C24	H36	1.089253
C24	H37	1.086903
C24	H38	1.089338
C25	H41	1.086126
C25	H39	1.089985
C25	H40	1.090082
C26	H42	1.089722
C26	H43	1.086340
C26	H44	1.089621
C27	H45	1.090055
C27	H47	1.089397
C27	H46	1.086422

Solvation input


CPCM Dielectric	-0.03589573Eh
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	-2950.72035646	Eh
Nuclear Repulsion	3295.89661070	Eh
Electronic Energy	-6246.61696716	Eh
One Electron Energy	-10623.48456797	Eh
Two Electron Energy	4376.86760081	Eh
Potential Energy	-5893.27665252	Eh
Kinetic Energy	2942.55629606	Eh
Virial Ratio	2.00277448
Dispersion correction	-0.023870740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66485	-2.30948	1.35537
y	9.33213	-7.93959	1.39254
z	4.90404	-4.11097	0.79307
μ [Debye]			5.33484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72035646	Eh
Final Single Point Energy	-2950.7442272
CPCM Dielectric	-0.03589573	Eh
Nuclear Repulsion	3295.8966107	Eh
Dispersion correction	-0.023870740	Eh

Report data

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