Temephos_CONF155_water

Title:	Temephos_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392197
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_CONF155_water
S	0.074443	-3.410130	0.373976
S	-4.280786	1.366754	2.773576
S	3.734687	1.723922	-2.279209
P	-5.326218	0.978599	1.221450
P	5.152071	1.148478	-1.127450
O	-4.525557	0.290179	-0.014391
O	5.049392	-0.372413	-0.586759
O	-6.024028	2.190245	0.458949
O	-6.556550	0.022154	1.524615
O	6.632823	1.160776	-1.710675
O	5.354792	1.922094	0.247825
C	-1.247972	-2.237987	0.280774
C	1.513639	-2.429845	0.066018
C	-3.448098	-0.555490	0.128151
C	3.853121	-1.023891	-0.373626
C	-2.380750	-2.488525	1.049090
C	2.403799	-2.845937	-0.916535
C	-1.229693	-1.138227	-0.571876
C	1.808520	-1.306222	0.834376
C	-3.488405	-1.658900	0.965169
C	3.580302	-2.144573	-1.136384
C	-2.320466	-0.286771	-0.632181
C	2.971163	-0.591098	0.606697
C	-5.270458	3.353925	0.093876
C	-7.399675	-0.509255	0.488070
C	6.914404	0.679590	-3.030576
C	5.395420	3.354116	0.293039
H	-2.410621	-3.335339	1.722939
H	2.179836	-3.711974	-1.525246
H	-0.364918	-0.928799	-1.187531
H	1.130680	-0.981402	1.612814
H	-4.367841	-1.885627	1.554071
H	4.274772	-2.466377	-1.901392
H	-2.299088	0.576235	-1.285091
H	3.198106	0.276838	1.212247
H	-4.515420	3.113243	-0.654370
H	-4.790248	3.797021	0.966280
H	-5.977021	4.064441	-0.325486
H	-6.822311	-1.078878	-0.239081
H	-8.104658	-1.174136	0.978918
H	-7.948543	0.284046	-0.017200
H	6.646518	-0.372147	-3.132661
H	6.384333	1.265754	-3.780414
H	7.985128	0.790373	-3.177993
H	6.252717	3.739252	-0.258571
H	4.478530	3.784207	-0.108798
H	5.491937	3.627373	1.340096

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	1.768356
S1	C12	1.769573
S2	P4	1.911201
S3	P5	1.914853
P4	O8	1.592618
P4	O9	1.587581
P4	O6	1.625510
P5	O11	1.590899
P5	O10	1.591518
P5	O7	1.617405
O6	C14	1.377096
O7	C15	1.378736
O8	C24	1.433631
O9	C25	1.437943
O10	C26	1.432818
O11	C27	1.433312
C12	C18	1.391696
C12	C16	1.391497
C13	C19	1.392788
C13	C17	1.389578
C14	C22	1.386315
C14	C20	1.385546
C15	C23	1.387874
C15	C21	1.382808
C16	C20	1.386441
C16	H28	1.082617
C17	C21	1.387229
C17	H29	1.081993
C18	C22	1.385063
C18	H30	1.082001
C19	C23	1.383828
C19	H31	1.082100
C20	H32	1.082413
C21	H33	1.082166
C22	H34	1.082371
C23	H35	1.082362
C24	H37	1.089965
C24	H38	1.086245
C24	H36	1.089900
C25	H40	1.086278
C25	H39	1.089297
C25	H41	1.088981
C26	H44	1.086487
C26	H43	1.089413
C26	H42	1.090108
C27	H45	1.089753
C27	H47	1.086422
C27	H46	1.089559

Solvation input


CPCM Dielectric	-0.03809609Eh
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	-2950.72193926	Eh
Nuclear Repulsion	3294.72040967	Eh
Electronic Energy	-6245.44234893	Eh
One Electron Energy	-10621.17904253	Eh
Two Electron Energy	4375.73669361	Eh
Potential Energy	-5893.27224019	Eh
Kinetic Energy	2942.55030093	Eh
Virial Ratio	2.00277706
Dispersion correction	-0.023688744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61207	-0.18928	0.42278
y	6.75587	-6.20212	0.55375
z	-7.76940	5.82144	-1.94796
μ [Debye]			5.25847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72193926	Eh
Final Single Point Energy	-2950.745628
CPCM Dielectric	-0.03809609	Eh
Nuclear Repulsion	3294.72040967	Eh
Dispersion correction	-0.023688744	Eh

Report data

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