Temephos_CONF774_gas

Title:	Temephos_CONF774_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392627
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_CONF774_gas
S	-0.062524	-3.130217	-0.914199
S	-6.677666	-0.717226	0.087023
S	4.929710	1.689064	-2.124443
P	-5.589580	0.699007	0.740626
P	5.399044	1.117273	-0.361524
O	-4.206659	0.326148	1.493777
O	5.113101	-0.429180	0.003984
O	-6.288984	1.573549	1.872562
O	-5.026899	1.741034	-0.347175
O	6.936849	1.224392	0.047377
O	4.681386	1.846392	0.861390
C	-1.265323	-2.056674	-0.188306
C	1.447343	-2.257531	-0.623510
C	-3.252336	-0.467490	0.901095
C	3.886785	-1.012610	-0.220920
C	-1.233377	-0.676750	-0.367560
C	1.775546	-1.750816	0.631056
C	-2.306262	-2.630819	0.531822
C	2.354956	-2.139365	-1.668727
C	-2.219467	0.120127	0.186120
C	2.985105	-1.109793	0.828604
C	-3.311893	-1.839855	1.064449
C	3.582050	-1.525487	-1.469030
C	-5.626432	2.641506	2.543228
C	-5.741620	2.024729	-1.544335
C	7.963857	0.842489	-0.860152
C	4.453521	3.250543	0.851215
H	-0.433337	-0.220865	-0.935550
H	1.079206	-1.848467	1.453361
H	-2.330626	-3.701856	0.683771
H	2.098362	-2.517110	-2.649588
H	-2.191448	1.193815	0.059009
H	3.242779	-0.707012	1.798873
H	-4.126907	-2.283463	1.619598
H	4.287234	-1.429531	-2.282848
H	-6.388748	3.177040	3.103863
H	-5.154155	3.332596	1.843343
H	-4.874446	2.265068	3.236511
H	-6.046900	1.107913	-2.048337
H	-6.626983	2.629820	-1.343640
H	-5.066210	2.585347	-2.186167
H	7.992599	-0.240730	-0.985933
H	7.826150	1.313512	-1.834421
H	8.904558	1.173543	-0.427538
H	3.778273	3.464673	1.675726
H	5.384623	3.798253	1.001779
H	3.996317	3.570360	-0.085891

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	1.767987
S1	C12	1.768090
S2	P4	1.901800
S3	P5	1.911832
P4	O8	1.592253
P4	O9	1.608024
P4	O6	1.618249
P5	O11	1.594417
P5	O10	1.594841
P5	O7	1.614582
O6	C14	1.375451
O7	C15	1.376526
O8	C24	1.424535
O9	C25	1.422850
O10	C26	1.422745
O11	C27	1.422556
C12	C18	1.389885
C12	C16	1.391885
C13	C19	1.389318
C13	C17	1.392269
C14	C22	1.383336
C14	C20	1.386831
C15	C21	1.387073
C15	C23	1.383360
C16	H28	1.081900
C16	C20	1.383455
C17	C21	1.383101
C17	H29	1.081948
C18	C22	1.385860
C18	H30	1.082036
C19	C23	1.386537
C19	H31	1.081952
C20	H32	1.081549
C21	H33	1.081689
C22	H34	1.081308
C23	H35	1.081107
C24	H37	1.091096
C24	H38	1.089876
C24	H36	1.087306
C25	H41	1.087391
C25	H40	1.091000
C25	H39	1.089847
C26	H42	1.090876
C26	H43	1.090883
C26	H44	1.087046
C27	H47	1.090636
C27	H45	1.087028
C27	H46	1.090691

Total SCF energy

	Value	Units
Total Energy	-2950.70969036	Eh
Nuclear Repulsion	3288.65207247	Eh
Electronic Energy	-6239.36176283	Eh
One Electron Energy	-10607.72199904	Eh
Two Electron Energy	4368.36023621	Eh
Potential Energy	-5893.35465208	Eh
Kinetic Energy	2942.64496173	Eh
Virial Ratio	2.00274064
Dispersion correction	-0.023218307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16055	-4.04868	1.11187
y	14.12093	-12.38231	1.73862
z	1.80082	-1.24466	0.55615
μ [Debye]			5.43276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70969036	Eh
Final Single Point Energy	-2950.73290867
Nuclear Repulsion	3288.65207247	Eh
Dispersion correction	-0.023218307	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License