Temephos_CONF24_water

Title:	Temephos_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392147
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_CONF24_water
S	-0.036927	-3.140504	-0.303970
S	-4.747469	0.990584	2.716817
S	4.590186	1.537291	-2.283077
P	-5.657170	0.822232	1.039767
P	5.644486	0.881042	-0.824027
O	-4.743568	0.440338	-0.239347
O	4.840528	0.133831	0.364942
O	-6.407354	2.114149	0.491252
O	-6.794371	-0.285567	0.912619
O	6.756561	-0.214908	-1.139061
O	6.476508	1.950938	0.010256
C	-1.396956	-2.011722	-0.240648
C	1.379578	-2.097438	-0.129781
C	-3.645183	-0.391206	-0.195891
C	3.700593	-0.615142	0.160661
C	-1.373919	-0.766657	-0.863877
C	1.440728	-1.072091	0.810410
C	-2.558343	-2.437659	0.394674
C	2.493676	-2.377863	-0.912454
C	-2.489261	0.052423	-0.821154
C	2.592483	-0.315617	0.938985
C	-3.691312	-1.637760	0.405976
C	3.663556	-1.649100	-0.759655
C	-5.805603	3.411565	0.592079
C	-7.792872	-0.430079	1.932250
C	7.635214	-0.048402	-2.260850
C	5.974598	3.279087	0.213036
H	-0.485497	-0.421031	-1.375906
H	0.588528	-0.847139	1.438117
H	-2.590803	-3.400371	0.888330
H	2.458992	-3.167223	-1.652088
H	-2.467396	1.026881	-1.291652
H	2.635351	0.493970	1.656053
H	-4.591706	-2.000519	0.883665
H	4.527290	-1.897498	-1.362133
H	-6.471405	4.100483	0.079641
H	-4.828087	3.435548	0.110392
H	-5.706037	3.712549	1.634210
H	-8.406840	0.466676	2.011110
H	-8.418564	-1.267295	1.636002
H	-7.336408	-0.645227	2.898112
H	8.306195	-0.902626	-2.257411
H	7.074885	-0.033723	-3.195260
H	8.220615	0.866695	-2.172541
H	6.709296	3.796165	0.823770
H	5.863863	3.800968	-0.736651
H	5.018274	3.267740	0.735421

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	1.767715
S1	C12	1.768569
S2	P4	1.915305
S3	P5	1.915995
P4	O9	1.592674
P4	O8	1.591444
P4	O6	1.617604
P5	O11	1.591530
P5	O7	1.618122
P5	O10	1.592816
O6	C14	1.378334
O7	C15	1.379182
O8	C24	1.433722
O9	C25	1.434411
O10	C26	1.434631
O11	C27	1.434229
C12	C16	1.392527
C12	C18	1.390639
C13	C17	1.392492
C13	C19	1.390119
C14	C22	1.385016
C14	C20	1.387053
C15	C23	1.384710
C15	C21	1.386871
C16	H28	1.082093
C16	C20	1.384451
C17	C21	1.383952
C17	H29	1.082065
C18	C22	1.386934
C18	H30	1.082388
C19	C23	1.386745
C19	H31	1.082290
C20	H32	1.082319
C21	H33	1.082338
C22	H34	1.081892
C23	H35	1.081997
C24	H38	1.089285
C24	H36	1.086505
C24	H37	1.090016
C25	H41	1.089742
C25	H40	1.086363
C25	H39	1.089654
C26	H44	1.089906
C26	H43	1.089636
C26	H42	1.086244
C27	H47	1.089757
C27	H45	1.086346
C27	H46	1.089278

Solvation input


CPCM Dielectric	-0.03599517Eh
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	-2950.72124096	Eh
Nuclear Repulsion	3261.54249038	Eh
Electronic Energy	-6212.26373133	Eh
One Electron Energy	-10554.97044889	Eh
Two Electron Energy	4342.70671756	Eh
Potential Energy	-5893.27368356	Eh
Kinetic Energy	2942.55244261	Eh
Virial Ratio	2.00277609
Dispersion correction	-0.022989775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22019	-0.12186	0.09833
y	8.28519	-7.08863	1.19656
z	0.18047	-0.21051	-0.03004
μ [Debye]			3.05262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72124096	Eh
Final Single Point Energy	-2950.74423073
CPCM Dielectric	-0.03599517	Eh
Nuclear Repulsion	3261.54249038	Eh
Dispersion correction	-0.022989775	Eh

Report data

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