Temephos_CONF96_water

Title:	Temephos_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391887
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_CONF96_water
S	0.034825	-4.030941	-0.109466
S	-4.083714	1.279641	-1.777700
S	3.059244	1.926667	1.112330
P	-4.458051	1.150006	0.097059
P	4.421422	1.389352	-0.121214
O	-4.520600	-0.344812	0.718245
O	4.532935	-0.197464	-0.416537
O	-5.851491	1.725129	0.604062
O	-3.421868	1.833328	1.093472
O	4.333471	1.945584	-1.610067
O	5.928772	1.732262	0.256830
C	-1.332614	-2.932887	0.153407
C	1.360368	-2.856183	-0.204413
C	-3.457211	-1.211416	0.531185
C	3.458966	-1.060564	-0.356467
C	-2.413219	-2.960951	-0.718510
C	1.282916	-1.759328	-1.058682
C	-1.336027	-2.056520	1.235362
C	2.506789	-3.058078	0.553686
C	-3.484953	-2.099195	-0.529098
C	2.326106	-0.853932	-1.131309
C	-2.393650	-1.184690	1.421700
C	3.561252	-2.158525	0.478298
C	-7.042400	1.616940	-0.186713
C	-2.813549	3.093904	0.780417
C	4.151103	3.345341	-1.860375
C	6.410660	1.563087	1.596459
H	-2.416681	-3.638121	-1.562347
H	0.403084	-1.600129	-1.668507
H	-0.506451	-2.041662	1.930299
H	2.577047	-3.903522	1.225433
H	-4.324023	-2.110946	-1.211666
H	2.257033	-0.008466	-1.803445
H	-2.394034	-0.501496	2.260386
H	4.449282	-2.306147	1.079004
H	-7.808241	2.190110	0.328380
H	-7.362803	0.578759	-0.269553
H	-6.890578	2.032246	-1.182720
H	-2.126951	3.314947	1.592801
H	-2.259271	3.037434	-0.155861
H	-3.560102	3.885100	0.715119
H	3.256143	3.718966	-1.363142
H	5.017920	3.917259	-1.530034
H	4.037394	3.455880	-2.935110
H	5.845773	2.179802	2.294817
H	6.356083	0.519055	1.905458
H	7.449520	1.881021	1.594061

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	1.773735
S1	C12	1.773334
S2	P4	1.916156
S3	P5	1.914645
P4	O9	1.591679
P4	O8	1.590438
P4	O6	1.619958
P5	O11	1.591417
P5	O10	1.591795
P5	O7	1.617911
O6	C14	1.384482
O7	C15	1.379115
O8	C24	1.433630
O9	C25	1.434262
O10	C26	1.433608
O11	C27	1.433681
C12	C16	1.388789
C12	C18	1.392357
C13	C19	1.389157
C13	C17	1.392431
C14	C22	1.387405
C14	C20	1.383156
C15	C23	1.383045
C15	C21	1.387966
C16	H28	1.081958
C16	C20	1.388205
C17	H29	1.082282
C17	C21	1.383207
C18	C22	1.383248
C18	H30	1.082291
C19	H31	1.082107
C19	C23	1.388082
C20	H32	1.081700
C21	H33	1.082290
C22	H34	1.081734
C23	H35	1.082237
C24	H37	1.089651
C24	H36	1.086442
C24	H38	1.089752
C25	H39	1.086391
C25	H41	1.089769
C25	H40	1.089509
C26	H43	1.089765
C26	H42	1.089858
C26	H44	1.086372
C27	H46	1.090166
C27	H47	1.086424
C27	H45	1.089559

Solvation input


CPCM Dielectric	-0.03459399Eh
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	-2950.72061478	Eh
Nuclear Repulsion	3389.05704126	Eh
Electronic Energy	-6339.77765604	Eh
One Electron Energy	-10810.36273950	Eh
Two Electron Energy	4470.58508345	Eh
Potential Energy	-5893.29588078	Eh
Kinetic Energy	2942.57526600	Eh
Virial Ratio	2.00276810
Dispersion correction	-0.023787628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14940	-1.62499	0.52441
y	11.58802	-10.12963	1.45840
z	1.42148	-0.98899	0.43249
μ [Debye]			4.08982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72061478	Eh
Final Single Point Energy	-2950.74440241
CPCM Dielectric	-0.03459399	Eh
Nuclear Repulsion	3389.05704126	Eh
Dispersion correction	-0.023787628	Eh

Report data

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