Temephos_CONF244_water

Title:	Temephos_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392144
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_CONF244_water
S	0.042169	-3.232274	0.045823
S	-6.635224	-0.881071	0.169934
S	5.708540	0.604095	1.972355
P	-5.687474	0.741706	-0.199673
P	5.577362	1.132741	0.135967
O	-4.201643	0.865328	0.425267
O	4.862912	0.083289	-0.863954
O	-6.318142	2.104966	0.323642
O	-5.398509	1.077148	-1.728312
O	4.755700	2.455280	-0.199603
O	6.934702	1.387437	-0.652620
C	-1.256175	-2.029694	0.122046
C	1.460954	-2.197516	-0.191855
C	-3.260928	-0.137959	0.293378
C	3.732469	-0.651266	-0.582864
C	-1.439670	-1.112399	-0.909801
C	1.575663	-0.950552	0.413554
C	-2.104710	-2.012340	1.221936
C	2.502492	-2.669100	-0.983926
C	-2.434914	-0.155371	-0.821422
C	2.697726	-0.166507	0.205122
C	-3.122786	-1.072179	1.304102
C	3.645426	-1.905665	-1.164861
C	-6.911398	2.205075	1.624109
C	-6.390979	0.841955	-2.736108
C	4.940042	3.645829	0.579243
C	8.090107	0.569399	-0.424245
H	-0.793819	-1.128109	-1.777943
H	0.783548	-0.567659	1.043101
H	-1.968730	-2.721139	2.028033
H	2.428612	-3.632104	-1.472591
H	-2.556684	0.577294	-1.608139
H	2.739776	0.813639	0.660122
H	-3.776383	-1.047956	2.165701
H	4.454913	-2.276058	-1.780385
H	-7.733223	1.498435	1.734975
H	-7.294492	3.218142	1.711492
H	-6.173435	2.032271	2.407357
H	-6.687671	-0.206120	-2.755419
H	-7.269048	1.466922	-2.575559
H	-5.933988	1.104062	-3.686294
H	5.953870	4.031007	0.472790
H	4.235915	4.378540	0.195343
H	4.729298	3.460743	1.632261
H	8.877387	0.962823	-1.061238
H	8.406936	0.624010	0.616677
H	7.897159	-0.469195	-0.692267

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	1.772051
S1	C12	1.771357
S2	P4	1.915266
S3	P5	1.915462
P4	O8	1.590622
P4	O9	1.591465
P4	O6	1.616640
P5	O11	1.590318
P5	O10	1.592748
P5	O7	1.616054
O6	C14	1.381638
O7	C15	1.377129
O8	C24	1.432895
O9	C25	1.433864
O10	C26	1.434570
O11	C27	1.433981
C12	C16	1.392770
C12	C18	1.389270
C13	C17	1.390898
C13	C19	1.390888
C14	C22	1.383262
C14	C20	1.387581
C15	C21	1.388022
C15	C23	1.385573
C16	H28	1.082146
C16	C20	1.383555
C17	C21	1.384628
C17	H29	1.081842
C18	C22	1.388212
C18	H30	1.081979
C19	C23	1.386315
C19	H31	1.082418
C20	H32	1.081919
C21	H33	1.081425
C22	H34	1.081725
C23	H35	1.082280
C24	H38	1.089921
C24	H37	1.086601
C24	H36	1.089508
C25	H41	1.086460
C25	H40	1.089663
C25	H39	1.089431
C26	H42	1.089744
C26	H44	1.089732
C26	H43	1.086296
C27	H45	1.086440
C27	H46	1.089441
C27	H47	1.089836

Solvation input


CPCM Dielectric	-0.03519835Eh
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	-2950.72076476	Eh
Nuclear Repulsion	3263.96290986	Eh
Electronic Energy	-6214.68367461	Eh
One Electron Energy	-10559.71864272	Eh
Two Electron Energy	4345.03496811	Eh
Potential Energy	-5893.28792515	Eh
Kinetic Energy	2942.56716039	Eh
Virial Ratio	2.00277092
Dispersion correction	-0.022966869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45492	-0.19605	0.25887
y	10.21814	-8.25232	1.96582
z	-2.53305	1.75066	-0.78239
μ [Debye]			5.41804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72076476	Eh
Final Single Point Energy	-2950.74373163
CPCM Dielectric	-0.03519835	Eh
Nuclear Repulsion	3263.96290986	Eh
Dispersion correction	-0.022966869	Eh

Report data

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