Temephos_CONF166_water

Title:	Temephos_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392186
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_CONF166_water
S	0.077635	-3.735976	0.036466
S	-4.498349	1.059446	-1.842912
S	3.288193	2.123450	0.762433
P	-4.787646	1.150645	0.048787
P	4.854880	1.283906	0.047621
O	-4.623432	-0.238516	0.867059
O	4.605338	-0.036049	-0.854609
O	-6.232487	1.594185	0.547064
O	-3.839945	2.113466	0.889883
O	5.771776	2.148623	-0.927104
O	5.927677	0.726473	1.084586
C	-1.302072	-2.649966	0.271514
C	1.400457	-2.583140	-0.206332
C	-3.511636	-1.037874	0.663036
C	3.534784	-0.879753	-0.621294
C	-2.459621	-2.862614	-0.467354
C	1.293702	-1.542277	-1.126009
C	-1.264356	-1.633706	1.222695
C	2.586735	-2.768534	0.492944
C	-3.573262	-2.058571	-0.268764
C	2.356477	-0.678658	-1.323774
C	-2.364494	-0.814937	1.410483
C	3.663986	-1.918509	0.282074
C	-7.410101	1.121220	-0.122002
C	-3.285507	3.303827	0.312372
C	5.181257	2.936402	-1.970377
C	6.327616	1.522889	2.209383
H	-2.495444	-3.646933	-1.212078
H	0.378825	-1.395177	-1.685200
H	-0.374383	-1.470755	1.816401
H	2.676126	-3.569950	1.214465
H	-4.474042	-2.220975	-0.845135
H	2.275343	0.135975	-2.031393
H	-2.333699	-0.024397	2.148515
H	4.588548	-2.063524	0.825376
H	-7.443969	1.482848	-1.148931
H	-8.258327	1.518397	0.428107
H	-7.459822	0.032650	-0.117806
H	-2.642987	3.061449	-0.532527
H	-4.067867	3.990673	-0.007998
H	-2.693961	3.773858	1.092750
H	4.587355	2.319589	-2.645293
H	4.556232	3.726034	-1.554697
H	6.002478	3.380956	-2.525487
H	7.064067	0.939265	2.754246
H	6.780399	2.460741	1.888467
H	5.478143	1.731185	2.858780

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	1.771395
S1	C12	1.771513
S2	P4	1.915864
S3	P5	1.915802
P4	O9	1.591416
P4	O8	1.591406
P4	O6	1.620587
P5	O11	1.592772
P5	O10	1.593274
P5	O7	1.618200
O6	C14	1.384445
O7	C15	1.382880
O8	C24	1.434615
O9	C25	1.434531
O10	C26	1.434478
O11	C27	1.435060
C12	C16	1.389628
C12	C18	1.392463
C13	C19	1.389465
C13	C17	1.393054
C14	C22	1.387196
C14	C20	1.383427
C15	C23	1.382672
C15	C21	1.386479
C16	H28	1.082152
C16	C20	1.387847
C17	H29	1.082281
C17	C21	1.383633
C18	H30	1.082170
C18	C22	1.384179
C19	H31	1.082059
C19	C23	1.388337
C20	H32	1.081658
C21	H33	1.082097
C22	H34	1.081939
C23	H35	1.082137
C24	H38	1.089713
C24	H36	1.089268
C24	H37	1.086212
C25	H41	1.086207
C25	H40	1.089257
C25	H39	1.088776
C26	H44	1.086361
C26	H43	1.089479
C26	H42	1.090270
C27	H46	1.089755
C27	H45	1.086210
C27	H47	1.089361

Solvation input


CPCM Dielectric	-0.03487122Eh
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	-2950.72121735	Eh
Nuclear Repulsion	3353.73024606	Eh
Electronic Energy	-6304.45146341	Eh
One Electron Energy	-10739.56270669	Eh
Two Electron Energy	4435.11124329	Eh
Potential Energy	-5893.28660846	Eh
Kinetic Energy	2942.56539111	Eh
Virial Ratio	2.00277167
Dispersion correction	-0.023651635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.72401	-1.27886	0.44514
y	10.41209	-9.14969	1.26240
z	0.45963	-0.29727	0.16237
μ [Debye]			3.42736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72121735	Eh
Final Single Point Energy	-2950.74486898
CPCM Dielectric	-0.03487122	Eh
Nuclear Repulsion	3353.73024606	Eh
Dispersion correction	-0.023651635	Eh

Report data

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