Temephos_CONF492_water

Title:	Temephos_CONF492_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392068
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_CONF492_water
S	0.043712	-3.843108	-0.254406
S	-5.885932	2.242837	1.538559
S	3.441228	1.906865	0.869196
P	-4.857139	0.993538	0.517103
P	4.676839	1.346610	-0.481919
O	-4.383007	-0.269842	1.404862
O	4.697235	-0.237795	-0.813299
O	-3.539475	1.545020	-0.193786
O	-5.581580	0.252223	-0.693486
O	4.501584	1.940289	-1.948863
O	6.221471	1.619117	-0.210312
C	-1.253872	-2.740315	0.233669
C	1.410622	-2.728622	-0.414711
C	-3.346053	-1.097080	0.993550
C	3.584625	-1.043604	-0.686627
C	-1.037502	-1.709813	1.145037
C	2.567125	-2.959889	0.318802
C	-2.530879	-2.953222	-0.273368
C	1.356416	-1.655766	-1.300969
C	-2.080166	-0.878380	1.514424
C	3.660804	-2.116343	0.182622
C	-3.585160	-2.137231	0.113151
C	2.438306	-0.803632	-1.432068
C	-2.714855	2.552695	0.404074
C	-6.231055	1.010095	-1.722760
C	4.303062	3.346689	-2.147505
C	6.780239	1.441146	1.098091
H	-0.054209	-1.542284	1.564718
H	2.616093	-3.786320	1.015437
H	-2.712664	-3.747879	-0.985403
H	0.465659	-1.475324	-1.888385
H	-1.911105	-0.072441	2.216996
H	4.559226	-2.287449	0.761012
H	-4.576841	-2.315296	-0.280080
H	2.389285	0.026157	-2.125293
H	-2.165936	2.152367	1.256113
H	-3.310829	3.406862	0.725087
H	-2.011426	2.871581	-0.360475
H	-6.736179	0.294521	-2.365388
H	-6.966855	1.694082	-1.299201
H	-5.506675	1.573122	-2.310641
H	5.171232	3.915983	-1.816255
H	4.165613	3.491759	-3.215316
H	3.415362	3.693323	-1.619115
H	7.833726	1.695084	1.021285
H	6.300875	2.102870	1.818753
H	6.683318	0.407814	1.431206

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	1.770938
S1	C12	1.771467
S2	P4	1.913775
S3	P5	1.914715
P4	O9	1.593703
P4	O8	1.595536
P4	O6	1.615254
P5	O11	1.591829
P5	O10	1.592198
P5	O7	1.618817
O6	C14	1.388803
O7	C15	1.379592
O8	C24	1.432775
O9	C25	1.433734
O10	C26	1.434165
O11	C27	1.433811
C12	C18	1.390382
C12	C16	1.392603
C13	C17	1.388893
C13	C19	1.392628
C14	C20	1.386221
C14	C22	1.383542
C15	C21	1.382811
C15	C23	1.388278
C16	H28	1.082157
C16	C20	1.383790
C17	H29	1.081983
C17	C21	1.387894
C18	H30	1.082367
C18	C22	1.388073
C19	H31	1.082158
C19	C23	1.383404
C20	H32	1.082463
C21	H33	1.082116
C22	H34	1.081559
C23	H35	1.082365
C24	H37	1.089879
C24	H36	1.089745
C24	H38	1.086755
C25	H41	1.089647
C25	H40	1.090249
C25	H39	1.086355
C26	H42	1.089744
C26	H44	1.089662
C26	H43	1.086351
C27	H47	1.090016
C27	H46	1.089505
C27	H45	1.086379

Solvation input


CPCM Dielectric	-0.03743436Eh
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	-2950.72065668	Eh
Nuclear Repulsion	3360.89477706	Eh
Electronic Energy	-6311.61543374	Eh
One Electron Energy	-10752.87015766	Eh
Two Electron Energy	4441.25472392	Eh
Potential Energy	-5893.27760037	Eh
Kinetic Energy	2942.55694369	Eh
Virial Ratio	2.00277436
Dispersion correction	-0.024117405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.59023	-5.35739	2.23284
y	9.38621	-8.50618	0.88003
z	-6.20878	4.65027	-1.55852
μ [Debye]			7.27372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72065668	Eh
Final Single Point Energy	-2950.74477408
CPCM Dielectric	-0.03743436	Eh
Nuclear Repulsion	3360.89477706	Eh
Dispersion correction	-0.024117405	Eh

Report data

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