Temephos_CONF303_gas

Title:	Temephos_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392672
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_CONF303_gas
S	0.134020	-3.676842	0.052747
S	-4.802267	0.721241	2.963406
S	3.366554	2.530331	-1.168592
P	-4.938831	0.964418	1.071629
P	4.848245	1.326781	-1.054436
O	-4.742145	-0.342967	0.144741
O	4.702604	0.071767	-0.053749
O	-3.908110	1.969709	0.392001
O	-6.336663	1.487920	0.510337
O	5.295520	0.585171	-2.393521
O	6.230401	1.932960	-0.536887
C	-1.293634	-2.633942	0.097656
C	1.446856	-2.492378	-0.005182
C	-3.585785	-1.087605	0.160593
C	3.605288	-0.759160	-0.066105
C	-2.223078	-2.802736	1.115647
C	2.575389	-2.803697	-0.755304
C	-1.523629	-1.685044	-0.895208
C	1.410044	-1.302596	0.715943
C	-3.379392	-2.036251	1.146365
C	3.660132	-1.941526	-0.782477
C	-2.659054	-0.897710	-0.854970
C	2.481105	-0.428064	0.673790
C	-3.510982	3.177290	1.031152
C	-7.566672	0.958968	0.989845
C	5.369650	1.288851	-3.627749
C	6.262699	2.898661	0.506293
H	-2.039595	-3.529280	1.895893
H	2.605940	-3.720142	-1.330132
H	-0.805199	-1.553364	-1.693345
H	0.539873	-1.050420	1.307168
H	-4.105178	-2.165188	1.937212
H	4.541666	-2.184347	-1.360238
H	-2.839980	-0.151924	-1.617130
H	2.450179	0.502811	1.223112
H	-3.216603	2.998447	2.065665
H	-4.316172	3.912542	1.008691
H	-2.661237	3.561605	0.472855
H	-7.720308	-0.060331	0.632647
H	-7.602988	0.966657	2.080040
H	-8.356560	1.594155	0.596824
H	5.538211	0.545649	-4.402852
H	4.442213	1.824866	-3.832894
H	6.200309	1.995850	-3.626094
H	5.973949	2.457305	1.461418
H	7.288917	3.250617	0.575518
H	5.603133	3.739388	0.287772

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	1.769138
S1	C12	1.768574
S2	P4	1.912225
S3	P5	1.912321
P4	O9	1.594690
P4	O8	1.592134
P4	O6	1.614640
P5	O11	1.595514
P5	O10	1.594738
P5	O7	1.611721
O6	C14	1.375466
O7	C15	1.376479
O8	C24	1.422841
O9	C25	1.422196
O10	C26	1.422666
O11	C27	1.421916
C12	C18	1.392510
C12	C16	1.388763
C13	C19	1.391746
C13	C17	1.390392
C14	C20	1.383573
C14	C22	1.387897
C15	C21	1.383541
C15	C23	1.385950
C16	C20	1.387626
C16	H28	1.081811
C17	H29	1.082235
C17	C21	1.385909
C18	H30	1.081898
C18	C22	1.382282
C19	H31	1.081821
C19	C23	1.383385
C20	H32	1.081124
C21	H33	1.081606
C22	H34	1.081582
C23	H35	1.081314
C24	H37	1.090610
C24	H36	1.090349
C24	H38	1.086950
C25	H39	1.090947
C25	H41	1.087130
C25	H40	1.090827
C26	H42	1.086990
C26	H44	1.090800
C26	H43	1.090658
C27	H46	1.087101
C27	H47	1.090688
C27	H45	1.091071

Total SCF energy

	Value	Units
Total Energy	-2950.71223160	Eh
Nuclear Repulsion	3325.79897372	Eh
Electronic Energy	-6276.51120532	Eh
One Electron Energy	-10682.26507207	Eh
Two Electron Energy	4405.75386675	Eh
Potential Energy	-5893.36734244	Eh
Kinetic Energy	2942.65511084	Eh
Virial Ratio	2.00273804
Dispersion correction	-0.022963543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93852	-1.63605	0.30247
y	9.78660	-8.93109	0.85551
z	-2.99403	2.38662	-0.60741
μ [Debye]			2.77550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7122316	Eh
Final Single Point Energy	-2950.73519514
Nuclear Repulsion	3325.79897372	Eh
Dispersion correction	-0.022963543	Eh

Report data

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