Temephos_CONF68_water

Title:	Temephos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391967
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_CONF68_water
S	0.023762	-3.051259	-0.167832
S	-6.591759	-0.978417	-0.162719
S	5.671415	0.405065	2.025534
P	-5.839844	0.766205	0.076425
P	5.733791	1.022216	0.213911
O	-4.309339	0.962133	-0.413569
O	4.971541	0.117770	-0.887742
O	-5.735364	1.333780	1.559722
O	-6.546378	1.973270	-0.683504
O	5.100029	2.446245	-0.111117
O	7.170424	1.147107	-0.459811
C	-1.272740	-1.848521	-0.235826
C	1.468372	-2.045434	-0.364416
C	-3.331552	-0.002626	-0.323604
C	3.804526	-0.581486	-0.662602
C	-1.524540	-1.138443	-1.406832
C	1.534209	-0.730197	0.083588
C	-2.064218	-1.631409	0.884127
C	2.586807	-2.622366	-0.957972
C	-2.550343	-0.211498	-1.451416
C	2.694803	0.009093	-0.077463
C	-3.101382	-0.710243	0.845017
C	3.760177	-1.897089	-1.092625
C	-6.832555	1.200720	2.473725
C	-6.991081	1.823385	-2.038917
C	5.370805	3.580686	0.722106
C	8.182593	0.160161	-0.219907
H	-0.918615	-1.304619	-2.287774
H	0.679825	-0.262969	0.555048
H	-1.871140	-2.171370	1.801381
H	2.550898	-3.640680	-1.323736
H	-2.746467	0.345232	-2.358413
H	2.713135	1.040036	0.250566
H	-3.693448	-0.539486	1.734084
H	4.628816	-2.349578	-1.553004
H	-7.097516	0.153292	2.615023
H	-7.704036	1.753628	2.124077
H	-6.498982	1.617788	3.419552
H	-7.415398	2.779551	-2.331857
H	-6.161044	1.581349	-2.702699
H	-7.755103	1.050525	-2.114431
H	5.048148	3.398089	1.746571
H	6.431010	3.831961	0.711625
H	4.802714	4.409366	0.308817
H	9.034089	0.436654	-0.835421
H	8.479410	0.156688	0.828076
H	7.843525	-0.835536	-0.505619

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	1.771222
S1	C12	1.769779
S2	P4	1.914751
S3	P5	1.914874
P4	O6	1.618928
P4	O8	1.591612
P4	O9	1.591756
P5	O11	1.591670
P5	O10	1.592217
P5	O7	1.616381
O6	C14	1.376561
O7	C15	1.378975
O8	C24	1.434202
O9	C25	1.434354
O10	C26	1.433365
O11	C27	1.433912
C12	C16	1.392433
C12	C18	1.388477
C13	C17	1.391003
C13	C19	1.391422
C14	C20	1.387759
C14	C22	1.385415
C15	C21	1.386599
C15	C23	1.384810
C16	H28	1.082044
C16	C20	1.383288
C17	C21	1.385448
C17	H29	1.081919
C18	C22	1.387727
C18	H30	1.081754
C19	C23	1.385985
C19	H31	1.082606
C20	H32	1.082154
C21	H33	1.082027
C22	H34	1.081730
C23	H35	1.082233
C24	H38	1.086188
C24	H37	1.089697
C24	H36	1.089621
C25	H40	1.090023
C25	H39	1.086330
C25	H41	1.089378
C26	H43	1.089625
C26	H44	1.086391
C26	H42	1.089485
C27	H46	1.089211
C27	H45	1.086440
C27	H47	1.089959

Solvation input


CPCM Dielectric	-0.03653310Eh
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	-2950.72132360	Eh
Nuclear Repulsion	3250.20275617	Eh
Electronic Energy	-6200.92407977	Eh
One Electron Energy	-10532.22361306	Eh
Two Electron Energy	4331.29953329	Eh
Potential Energy	-5893.28417147	Eh
Kinetic Energy	2942.56284786	Eh
Virial Ratio	2.00277257
Dispersion correction	-0.022996144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47444	-0.42219	0.05225
y	9.41832	-7.53952	1.87880
z	-0.30330	-0.20920	-0.51250
μ [Debye]			4.95179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7213236	Eh
Final Single Point Energy	-2950.74431975
CPCM Dielectric	-0.0365331	Eh
Nuclear Repulsion	3250.20275617	Eh
Dispersion correction	-0.022996144	Eh

Report data

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