Temephos_CONF137_gas

Title:	Temephos_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392717
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_CONF137_gas
S	0.049526	-4.197488	0.225174
S	-1.943650	2.066080	1.634888
S	3.189184	1.199960	-3.158393
P	-3.697429	1.562770	1.063579
P	3.784526	1.195419	-1.338527
O	-4.046138	-0.013064	1.092054
O	4.309379	-0.220123	-0.748238
O	-4.112238	1.927940	-0.431976
O	-4.927923	2.158996	1.883669
O	5.090099	2.026286	-0.976291
O	2.722752	1.711712	-0.261135
C	-1.214522	-2.967955	0.444638
C	1.414114	-3.092219	-0.043705
C	-3.108850	-0.987546	0.848537
C	3.377367	-1.203963	-0.514990
C	-1.980735	-2.959660	1.602143
C	1.869069	-2.284826	0.993900
C	-1.434588	-1.997441	-0.527798
C	1.988892	-2.984486	-1.302736
C	-2.931214	-1.969744	1.805879
C	2.844707	-1.333550	0.760047
C	-2.373288	-1.002756	-0.328047
C	2.974629	-2.038088	-1.544626
C	-3.855925	3.228387	-0.952860
C	-4.889127	2.242090	3.303327
C	5.333279	3.293608	-1.573247
C	1.308675	1.642217	-0.441985
H	-1.815135	-3.710615	2.363167
H	1.433416	-2.379431	1.979532
H	-0.855354	-2.006046	-1.441648
H	1.641816	-3.618823	-2.107568
H	-3.515136	-1.947504	2.716349
H	3.186534	-0.684894	1.555345
H	-2.537121	-0.251643	-1.089023
H	3.406121	-1.927440	-2.529854
H	-4.505164	3.971118	-0.487991
H	-4.068436	3.187624	-2.017907
H	-2.814638	3.516484	-0.800840
H	-4.951106	1.251564	3.756380
H	-3.978821	2.735768	3.646105
H	-5.754601	2.825053	3.607503
H	4.664594	4.053662	-1.166785
H	6.359872	3.558603	-1.333844
H	5.212182	3.252241	-2.656383
H	0.866442	2.376539	0.226019
H	1.031927	1.869781	-1.471615
H	0.931175	0.654344	-0.176807

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	1.776518
S1	C12	1.777001
S2	P4	1.911925
S3	P5	1.914775
P4	O9	1.594412
P4	O8	1.594397
P4	O6	1.614206
P5	O11	1.598342
P5	O10	1.589363
P5	O7	1.621009
O6	C14	1.373836
O7	C15	1.375134
O8	C24	1.424141
O9	C25	1.422617
O10	C26	1.421829
O11	C27	1.427288
C12	C18	1.391387
C12	C16	1.388153
C13	C17	1.391219
C13	C19	1.388213
C14	C20	1.383030
C14	C22	1.387672
C15	C21	1.387890
C15	C23	1.384959
C16	C20	1.387390
C16	H28	1.081903
C17	C21	1.382564
C17	H29	1.081764
C18	H30	1.081993
C18	C22	1.382193
C19	C23	1.387753
C19	H31	1.081943
C20	H32	1.081857
C21	H33	1.081711
C22	H34	1.081710
C23	H35	1.081250
C24	H37	1.086806
C24	H38	1.091049
C24	H36	1.090534
C25	H39	1.090981
C25	H40	1.090812
C25	H41	1.086929
C26	H43	1.086936
C26	H44	1.090669
C26	H42	1.090886
C27	H47	1.090284
C27	H45	1.086751
C27	H46	1.090189

Total SCF energy

	Value	Units
Total Energy	-2950.70838855	Eh
Nuclear Repulsion	3496.74060236	Eh
Electronic Energy	-6447.44899091	Eh
One Electron Energy	-11023.68641625	Eh
Two Electron Energy	4576.23742534	Eh
Potential Energy	-5893.35995744	Eh
Kinetic Energy	2942.65156889	Eh
Virial Ratio	2.00273795
Dispersion correction	-0.026667516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.34571	5.23530	-1.11041
y	12.61218	-11.37030	1.24188
z	3.00309	-2.26810	0.73500
μ [Debye]			4.62824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70838855	Eh
Final Single Point Energy	-2950.73505607
Nuclear Repulsion	3496.74060236	Eh
Dispersion correction	-0.026667516	Eh

Report data

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