Temephos_CONF771_water

Title:	Temephos_CONF771_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391936
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_CONF771_water
S	-0.061561	-2.939622	1.065685
S	-4.373720	2.640168	-0.726559
S	6.566551	-0.684517	0.682511
P	-5.486217	1.178016	-0.189982
P	5.810454	0.547236	-0.567500
O	-5.067503	-0.306446	-0.677838
O	4.226972	0.864059	-0.370494
O	-6.955337	1.280280	-0.785707
O	-5.617009	0.924363	1.380321
O	6.370796	2.035700	-0.594221
O	5.981556	0.089911	-2.077671
C	-1.523411	-2.093951	0.533353
C	1.212394	-1.796025	0.616316
C	-3.882916	-0.889621	-0.262779
C	3.263418	-0.059943	-0.051787
C	-2.687745	-2.280099	1.271615
C	2.186924	-2.182612	-0.293801
C	-1.553910	-1.309823	-0.616271
C	1.272971	-0.530528	1.194796
C	-3.873695	-1.683792	0.871353
C	3.220013	-1.318602	-0.630034
C	-2.731459	-0.694244	-1.008095
C	2.293609	0.339711	0.858439
C	-7.953255	0.272646	-0.543775
C	-5.653897	2.006301	2.317924
C	6.448750	2.812998	0.608818
C	5.396862	0.809199	-3.177689
H	-2.676017	-2.882844	2.170773
H	2.143265	-3.158451	-0.758724
H	-0.661746	-1.168874	-1.212063
H	0.522521	-0.219883	1.909901
H	-4.777895	-1.836725	1.445216
H	3.957042	-1.632264	-1.357402
H	-2.755258	-0.085859	-1.902207
H	2.343598	1.323948	1.305703
H	-7.781263	-0.596294	-1.176842
H	-8.910191	0.718779	-0.800017
H	-7.975765	-0.033998	0.501324
H	-4.739887	2.596431	2.266367
H	-6.514425	2.651734	2.144054
H	-5.738194	1.556925	3.303634
H	6.957092	3.737495	0.350106
H	5.454260	3.043876	0.990078
H	7.020855	2.289855	1.374882
H	4.339268	1.009205	-3.010475
H	5.925426	1.745289	-3.350629
H	5.501108	0.171639	-4.050811

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	1.769946
S1	C12	1.770746
S2	P4	1.914015
S3	P5	1.910870
P4	O8	1.588603
P4	O9	1.596026
P4	O6	1.617700
P5	O7	1.626838
P5	O10	1.590667
P5	O11	1.587148
O6	C14	1.384057
O7	C15	1.372512
O8	C24	1.438644
O9	C25	1.432149
O10	C26	1.434424
O11	C27	1.438500
C12	C16	1.391171
C12	C18	1.391913
C13	C17	1.388334
C13	C19	1.392764
C14	C20	1.384575
C14	C22	1.385468
C15	C23	1.388800
C15	C21	1.385812
C16	H28	1.082554
C16	C20	1.386459
C17	C21	1.388106
C17	H29	1.081814
C18	C22	1.385311
C18	H30	1.082031
C19	C23	1.382807
C19	H31	1.082151
C20	H32	1.081797
C21	H33	1.081970
C22	H34	1.081728
C23	H35	1.082251
C24	H38	1.089389
C24	H37	1.086472
C24	H36	1.088766
C25	H39	1.089186
C25	H40	1.089644
C25	H41	1.086586
C26	H42	1.086296
C26	H44	1.089879
C26	H43	1.089805
C27	H45	1.089251
C27	H46	1.088831
C27	H47	1.086136

Solvation input


CPCM Dielectric	-0.04015792Eh
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	-2950.72149187	Eh
Nuclear Repulsion	3281.11715286	Eh
Electronic Energy	-6231.83864474	Eh
One Electron Energy	-10593.46976520	Eh
Two Electron Energy	4361.63112047	Eh
Potential Energy	-5893.26791321	Eh
Kinetic Energy	2942.54642133	Eh
Virial Ratio	2.00277823
Dispersion correction	-0.023996556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.14824	6.10389	-2.04435
y	6.99582	-6.01221	0.98361
z	1.47364	-1.18312	0.29052
μ [Debye]			5.81358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72149187	Eh
Final Single Point Energy	-2950.74548843
CPCM Dielectric	-0.04015792	Eh
Nuclear Repulsion	3281.11715286	Eh
Dispersion correction	-0.023996556	Eh

Report data

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