Temephos_CONF603_water

Title:	Temephos_CONF603_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392005
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_CONF603_water
S	-0.151643	-3.327144	-0.251292
S	-4.964507	1.581855	-1.583903
S	7.288095	1.244462	-0.616119
P	-5.494536	1.203072	0.217058
P	5.508616	0.749442	-0.116110
O	-4.366971	0.565829	1.184554
O	4.929513	-0.414785	-1.074207
O	-6.679184	0.163410	0.445563
O	-5.974252	2.434143	1.105763
O	5.296817	0.234223	1.379585
O	4.355734	1.840206	-0.241460
C	-1.370011	-2.104148	0.131658
C	1.328960	-2.381967	-0.451806
C	-3.397466	-0.330519	0.789177
C	3.720336	-1.048496	-0.833614
C	-1.092494	-0.979080	0.903329
C	2.484875	-2.826479	0.179402
C	-2.672556	-2.333708	-0.298746
C	1.381936	-1.267141	-1.285073
C	-2.100463	-0.082519	1.213021
C	3.688539	-2.165939	-0.019013
C	-3.693354	-1.458131	0.040767
C	2.573657	-0.585636	-1.461892
C	-7.900350	0.272558	-0.298844
C	-5.362650	3.724359	0.977296
C	6.289457	-0.566136	2.034762
C	4.508338	3.133948	0.359239
H	-0.089547	-0.787393	1.261151
H	2.454661	-3.687998	0.833520
H	-2.905911	-3.200278	-0.904187
H	0.492751	-0.920334	-1.795154
H	-1.881139	0.798442	1.802207
H	4.590325	-2.527370	0.458148
H	-4.703283	-1.672614	-0.282650
H	2.613914	0.280128	-2.109505
H	-8.394943	1.224626	-0.107782
H	-8.541073	-0.536960	0.039419
H	-7.716065	0.164424	-1.367268
H	-5.516304	4.129097	-0.022229
H	-5.847994	4.368275	1.705449
H	-4.295384	3.680878	1.193192
H	6.556632	-1.442318	1.444374
H	7.184289	0.021465	2.235458
H	5.851656	-0.891686	2.974374
H	4.539364	3.060083	1.445849
H	5.412850	3.624972	0.000338
H	3.641650	3.718043	0.063393

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	C12	1.768273
S1	C13	1.767979
S2	P4	1.915168
S3	P5	1.913531
P4	O6	1.616642
P4	O9	1.592313
P4	O8	1.592640
P5	O7	1.615158
P5	O11	1.592048
P5	O10	1.596062
O6	C14	1.378297
O7	C15	1.386212
O8	C24	1.434330
O9	C25	1.433603
O10	C26	1.433585
O11	C27	1.434537
C12	C16	1.392218
C12	C18	1.390888
C13	C19	1.392831
C13	C17	1.390019
C14	C22	1.385343
C14	C20	1.386854
C15	C21	1.383208
C15	C23	1.387028
C16	H28	1.081981
C16	C20	1.384100
C17	C21	1.387259
C17	H29	1.082127
C18	C22	1.387059
C18	H30	1.082570
C19	C23	1.384165
C19	H31	1.082177
C20	H32	1.082283
C21	H33	1.082374
C22	H34	1.081923
C23	H35	1.081929
C24	H38	1.089580
C24	H36	1.089752
C24	H37	1.086401
C25	H40	1.086459
C25	H41	1.089752
C25	H39	1.089253
C26	H43	1.089164
C26	H44	1.086519
C26	H42	1.089787
C27	H46	1.089980
C27	H45	1.089560
C27	H47	1.086204

Solvation input


CPCM Dielectric	-0.03849198Eh
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	-2950.72134184	Eh
Nuclear Repulsion	3280.54640351	Eh
Electronic Energy	-6231.26774534	Eh
One Electron Energy	-10592.22652234	Eh
Two Electron Energy	4360.95877700	Eh
Potential Energy	-5893.26755041	Eh
Kinetic Energy	2942.54620857	Eh
Virial Ratio	2.00277825
Dispersion correction	-0.023415565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.44462	4.91079	-1.53383
y	7.20148	-6.48016	0.72132
z	8.26746	-6.24539	2.02207
μ [Debye]			6.70654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72134184	Eh
Final Single Point Energy	-2950.7447574
CPCM Dielectric	-0.03849198	Eh
Nuclear Repulsion	3280.54640351	Eh
Dispersion correction	-0.023415565	Eh

Report data

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