Temephos_CONF583_water

Title:	Temephos_CONF583_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392013
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_CONF583_water
S	-0.132043	-2.591948	-1.338191
S	-6.786249	-0.753606	-0.289427
S	5.220313	2.380952	-1.366903
P	-5.929417	0.654573	0.686007
P	5.833213	1.021754	-0.171200
O	-4.517857	0.290740	1.385621
O	4.727419	0.153033	0.620981
O	-6.708722	1.259964	1.934861
O	-5.530472	1.965200	-0.123896
O	6.688964	-0.167202	-0.807599
O	6.668443	1.616143	1.040391
C	-1.435641	-1.707888	-0.529109
C	1.298944	-1.725520	-0.758767
C	-3.516900	-0.380235	0.709127
C	3.613917	-0.459262	0.099197
C	-1.527088	-0.320962	-0.614911
C	1.456295	-1.388488	0.583663
C	-2.401051	-2.422749	0.169608
C	2.313484	-1.430491	-1.658911
C	-2.564052	0.347694	0.011931
C	2.601024	-0.740544	1.007556
C	-3.455625	-1.760138	0.781935
C	3.481748	-0.809692	-1.235252
C	-7.368406	0.401700	2.875380
C	-6.399354	2.509214	-1.127129
C	7.755308	0.114045	-1.723931
C	7.234136	0.797637	2.078330
H	-0.786198	0.244824	-1.164434
H	0.682791	-1.619321	1.304381
H	-2.330972	-3.499390	0.251234
H	2.204615	-1.678581	-2.706666
H	-2.624830	1.426868	-0.037995
H	2.717615	-0.466889	2.048175
H	-4.202518	-2.313635	1.334967
H	4.255748	-0.610638	-1.963181
H	-6.657163	-0.255707	3.375552
H	-8.135633	-0.197617	2.386154
H	-7.833992	1.050047	3.612324
H	-6.590693	1.781142	-1.914395
H	-7.344640	2.834401	-0.693816
H	-5.884255	3.367951	-1.547829
H	8.196571	-0.843077	-1.987571
H	7.376096	0.597544	-2.623860
H	8.516869	0.744801	-1.265290
H	7.747431	-0.073596	1.673244
H	7.954653	1.419890	2.601711
H	6.462317	0.477610	2.776429

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	1.770354
S1	C12	1.770747
S2	P4	1.915359
S3	P5	1.911222
P4	O6	1.616891
P4	O8	1.591682
P4	O9	1.591491
P5	O10	1.597163
P5	O7	1.614003
P5	O11	1.587092
O6	C14	1.381943
O7	C15	1.373700
O8	C24	1.434007
O9	C25	1.434358
O10	C26	1.433825
O11	C27	1.437803
C12	C16	1.392583
C12	C18	1.389694
C13	C17	1.393007
C13	C19	1.388018
C14	C22	1.383180
C14	C20	1.387041
C15	C21	1.389312
C15	C23	1.386010
C16	H28	1.082131
C16	C20	1.383953
C17	C21	1.381999
C17	H29	1.082140
C18	H30	1.082003
C18	C22	1.387849
C19	C23	1.389143
C19	H31	1.082216
C20	H32	1.082037
C21	H33	1.082298
C22	H34	1.081690
C23	H35	1.081008
C24	H38	1.086375
C24	H37	1.089569
C24	H36	1.090056
C25	H41	1.086161
C25	H40	1.089529
C25	H39	1.089260
C26	H43	1.089700
C26	H44	1.090037
C26	H42	1.086417
C27	H46	1.086403
C27	H45	1.089318
C27	H47	1.088790

Solvation input


CPCM Dielectric	-0.03764514Eh
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	-2950.72075729	Eh
Nuclear Repulsion	3242.96368960	Eh
Electronic Energy	-6193.68444689	Eh
One Electron Energy	-10517.70662299	Eh
Two Electron Energy	4324.02217610	Eh
Potential Energy	-5893.28503813	Eh
Kinetic Energy	2942.56428084	Eh
Virial Ratio	2.00277189
Dispersion correction	-0.023224162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35330	-3.09130	1.26200
y	0.93673	-1.30406	-0.36734
z	4.87093	-3.37910	1.49183
μ [Debye]			5.05373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72075729	Eh
Final Single Point Energy	-2950.74398145
CPCM Dielectric	-0.03764514	Eh
Nuclear Repulsion	3242.9636896	Eh
Dispersion correction	-0.023224162	Eh

Report data

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