Temephos_CONF86_water

Title:	Temephos_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391908
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_CONF86_water
S	0.007926	-4.027105	0.241011
S	-2.741195	2.068665	1.685491
S	3.358829	0.994231	-2.794892
P	-4.342666	1.404606	0.870910
P	4.277355	1.135136	-1.118982
O	-4.476666	-0.202024	0.751484
O	4.530643	-0.251022	-0.322243
O	-4.635153	1.830106	-0.635276
O	-5.725880	1.756810	1.576023
O	5.750707	1.732424	-1.146112
O	3.582370	1.992826	0.027209
C	-1.319797	-2.858381	0.381065
C	1.382002	-2.913728	0.100041
C	-3.405832	-1.059439	0.615220
C	3.489761	-1.151758	-0.171224
C	-2.212100	-2.960711	1.441304
C	2.267756	-3.047649	-0.962213
C	-1.490785	-1.857949	-0.572588
C	1.581743	-1.914555	1.048964
C	-3.260698	-2.059752	1.560227
C	3.331245	-2.166415	-1.098483
C	-2.527715	-0.949339	-0.454147
C	2.628903	-1.021213	0.908569
C	-4.497967	3.196453	-1.049463
C	-5.866138	1.651664	2.998263
C	6.664876	1.397328	-2.197237
C	3.017210	3.279253	-0.255712
H	-2.081283	-3.729396	2.191517
H	2.117697	-3.820454	-1.704442
H	-0.810190	-1.777786	-1.410382
H	0.909641	-1.817426	1.891640
H	-3.952318	-2.129025	2.389885
H	4.015259	-2.258702	-1.931446
H	-2.659604	-0.177948	-1.201997
H	2.779666	-0.237357	1.638878
H	-5.224068	3.833851	-0.544992
H	-4.686325	3.216236	-2.119175
H	-3.491140	3.565341	-0.854102
H	-5.185167	2.332273	3.508455
H	-6.891179	1.927120	3.230455
H	-5.684311	0.631967	3.339014
H	6.878330	0.328544	-2.208657
H	6.271928	1.700132	-3.167375
H	7.582648	1.942490	-1.994375
H	2.560285	3.627144	0.666649
H	3.787223	3.986326	-0.563885
H	2.254389	3.209948	-1.031022

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	1.774138
S1	C12	1.774367
S2	P4	1.915522
S3	P5	1.916303
P4	O9	1.592015
P4	O8	1.592230
P4	O6	1.616626
P5	O11	1.591349
P5	O10	1.590049
P5	O7	1.618759
O6	C14	1.378555
O7	C15	1.384763
O8	C24	1.434320
O9	C25	1.433002
O10	C26	1.432780
O11	C27	1.433298
C12	C18	1.392679
C12	C16	1.389526
C13	C19	1.392371
C13	C17	1.389561
C14	C20	1.383737
C14	C22	1.388077
C15	C23	1.387109
C15	C21	1.383642
C16	C20	1.387598
C16	H28	1.082039
C17	C21	1.387859
C17	H29	1.081965
C18	H30	1.082374
C18	C22	1.383772
C19	C23	1.383588
C19	H31	1.082247
C20	H32	1.082344
C21	H33	1.081767
C22	H34	1.082459
C23	H35	1.081902
C24	H38	1.089929
C24	H36	1.089949
C24	H37	1.086349
C25	H41	1.090392
C25	H40	1.086507
C25	H39	1.089608
C26	H42	1.089951
C26	H43	1.089617
C26	H44	1.086582
C27	H46	1.089882
C27	H45	1.086535
C27	H47	1.089865

Solvation input


CPCM Dielectric	-0.03503486Eh
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	-2950.72112905	Eh
Nuclear Repulsion	3391.21331915	Eh
Electronic Energy	-6341.93444820	Eh
One Electron Energy	-10814.71564298	Eh
Two Electron Energy	4472.78119478	Eh
Potential Energy	-5893.29085866	Eh
Kinetic Energy	2942.56972962	Eh
Virial Ratio	2.00277016
Dispersion correction	-0.023887650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32814	1.02579	-0.30234
y	11.37816	-9.95231	1.42585
z	0.50741	-0.16340	0.34401
μ [Debye]			3.80658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72112905	Eh
Final Single Point Energy	-2950.7450167
CPCM Dielectric	-0.03503486	Eh
Nuclear Repulsion	3391.21331915	Eh
Dispersion correction	-0.023887650	Eh

Report data

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