Temephos_CONF61_water

Title:	Temephos_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392000
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_CONF61_water
S	-0.152666	-2.597110	-0.905471
S	-5.230718	2.068266	-0.902817
S	6.306449	-0.798089	-1.557050
P	-5.982094	1.011074	0.506849
P	6.073203	0.359307	-0.049861
O	-4.957745	0.054780	1.311561
O	4.548654	0.777699	0.299424
O	-7.114751	-0.042735	0.125870
O	-6.669459	1.792431	1.714151
O	6.560685	-0.171080	1.369965
O	6.759534	1.794753	-0.109542
C	-1.547721	-1.721603	-0.257182
C	1.216693	-1.553933	-0.494012
C	-3.838088	-0.523622	0.745272
C	3.459616	-0.027090	0.040154
C	-2.789956	-1.991026	-0.826502
C	1.357425	-0.294301	-1.071829
C	-1.463930	-0.843622	0.818534
C	2.203341	-2.036092	0.357560
C	-3.938451	-1.402307	-0.321403
C	2.476168	0.473984	-0.800831
C	-2.606811	-0.232206	1.308493
C	3.334200	-1.276720	0.623388
C	-8.186636	0.331727	-0.751224
C	-6.096249	3.008000	2.214323
C	7.839293	-0.805823	1.508308
C	6.740144	2.559264	-1.322536
H	-2.873355	-2.663900	-1.670783
H	0.597373	0.087419	-1.741050
H	-0.510990	-0.624884	1.281731
H	2.096688	-3.008438	0.819842
H	-4.898965	-1.636312	-0.762367
H	2.591577	1.452045	-1.249907
H	-2.539528	0.456039	2.141149
H	4.094795	-1.655214	1.293955
H	-8.728313	1.197723	-0.370951
H	-8.861239	-0.518779	-0.795019
H	-7.811965	0.546945	-1.751330
H	-6.714876	3.320762	3.051145
H	-5.075323	2.852300	2.563360
H	-6.103981	3.784422	1.449942
H	7.929431	-1.094891	2.551641
H	7.903081	-1.694617	0.881152
H	8.648397	-0.121177	1.254628
H	7.323551	2.067527	-2.099969
H	5.721495	2.718327	-1.677325
H	7.189279	3.520741	-1.089030

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	1.769932
S1	C12	1.770020
S2	P4	1.915562
S3	P5	1.914573
P4	O6	1.615967
P4	O9	1.593916
P4	O8	1.593289
P5	O7	1.619043
P5	O11	1.592205
P5	O10	1.592123
O6	C14	1.381616
O7	C15	1.378735
O8	C24	1.434731
O9	C25	1.433998
O10	C26	1.434181
O11	C27	1.433948
C12	C18	1.391056
C12	C16	1.392789
C13	C19	1.389650
C13	C17	1.392965
C14	C22	1.384985
C14	C20	1.385625
C15	C21	1.387624
C15	C23	1.384726
C16	C20	1.385913
C16	H28	1.082832
C17	C21	1.383939
C17	H29	1.082241
C18	C22	1.385665
C18	H30	1.081893
C19	H31	1.081913
C19	C23	1.387859
C20	H32	1.082495
C21	H33	1.082401
C22	H34	1.082370
C23	H35	1.082323
C24	H38	1.089454
C24	H36	1.089941
C24	H37	1.086447
C25	H41	1.089573
C25	H40	1.090119
C25	H39	1.086642
C26	H44	1.089836
C26	H42	1.086383
C26	H43	1.089655
C27	H47	1.086593
C27	H46	1.090331
C27	H45	1.089298

Solvation input


CPCM Dielectric	-0.03695512Eh
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	-2950.72165097	Eh
Nuclear Repulsion	3237.35257281	Eh
Electronic Energy	-6188.07422379	Eh
One Electron Energy	-10506.59868594	Eh
Two Electron Energy	4318.52446216	Eh
Potential Energy	-5893.25710189	Eh
Kinetic Energy	2942.53545092	Eh
Virial Ratio	2.00278202
Dispersion correction	-0.023045699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00826	0.10635	0.09809
y	7.30093	-6.07006	1.23087
z	3.33182	-2.22672	1.10510
μ [Debye]			4.21196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72165097	Eh
Final Single Point Energy	-2950.74469667
CPCM Dielectric	-0.03695512	Eh
Nuclear Repulsion	3237.35257281	Eh
Dispersion correction	-0.023045699	Eh

Report data

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