Temephos_CONF18_gas

Title:	Temephos_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392696
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_CONF18_gas
S	0.089536	-3.231989	0.123678
S	-6.378925	-0.899996	1.067937
S	4.509043	2.086457	0.999759
P	-5.701333	0.681434	0.242657
P	5.506828	1.190068	-0.358627
O	-4.105848	0.926435	0.315391
O	5.230956	-0.388423	-0.544778
O	-6.229281	2.081114	0.798439
O	-5.949738	0.855695	-1.323987
O	5.328221	1.693203	-1.863400
O	7.097138	1.196031	-0.218594
C	-1.138813	-1.959006	0.157346
C	1.583305	-2.300392	-0.060562
C	-3.157659	-0.060450	0.244416
C	4.003463	-0.981869	-0.385015
C	-1.134471	-0.976812	1.143362
C	2.711657	-2.722098	0.633163
C	-2.160952	-1.977293	-0.781968
C	1.681319	-1.212553	-0.921801
C	-2.136866	-0.026202	1.183930
C	3.921653	-2.067543	0.468834
C	-3.176814	-1.033859	-0.740397
C	2.883696	-0.546372	-1.078833
C	-6.312898	2.320744	2.197774
C	-7.226764	0.581452	-1.888833
C	5.377802	3.082672	-2.166669
C	7.721562	1.012058	1.045420
H	-0.343854	-0.957336	1.881554
H	2.644138	-3.558152	1.317037
H	-2.162530	-2.731292	-1.557737
H	0.813116	-0.877563	-1.473636
H	-2.137296	0.739286	1.948314
H	4.799030	-2.393735	1.011300
H	-3.959087	-1.051744	-1.486690
H	2.949122	0.292070	-1.759044
H	-6.855262	1.521518	2.704815
H	-6.846948	3.258992	2.325174
H	-5.319485	2.415223	2.639114
H	-7.951911	1.345417	-1.605706
H	-7.101716	0.594020	-2.968655
H	-7.595601	-0.396623	-1.576574
H	5.056061	3.190776	-3.199514
H	4.712004	3.653376	-1.517365
H	6.393459	3.468211	-2.068073
H	7.610902	-0.016326	1.392795
H	8.778523	1.226483	0.908144
H	7.307231	1.688244	1.794376

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	1.770074
S1	C12	1.769311
S2	P4	1.908177
S3	P5	1.909005
P4	O8	1.595847
P4	O9	1.595759
P4	O6	1.615824
P5	O11	1.596474
P5	O10	1.596680
P5	O7	1.613193
O6	C14	1.370417
O7	C15	1.372750
O8	C24	1.422165
O9	C25	1.423044
O10	C26	1.423044
O11	C27	1.421789
C12	C16	1.391744
C12	C18	1.388313
C13	C17	1.390061
C13	C19	1.390947
C14	C20	1.387760
C14	C22	1.384828
C15	C23	1.387415
C15	C21	1.383633
C16	C20	1.382064
C16	H28	1.081842
C17	C21	1.385473
C17	H29	1.082233
C18	C22	1.387001
C18	H30	1.081820
C19	C23	1.383534
C19	H31	1.081904
C20	H32	1.081783
C21	H33	1.081878
C22	H34	1.081307
C23	H35	1.081643
C24	H38	1.091135
C24	H37	1.087083
C24	H36	1.090876
C25	H39	1.090707
C25	H40	1.087111
C25	H41	1.090952
C26	H44	1.090835
C26	H43	1.091140
C26	H42	1.087186
C27	H47	1.090795
C27	H46	1.087193
C27	H45	1.091095

Total SCF energy

	Value	Units
Total Energy	-2950.71074108	Eh
Nuclear Repulsion	3267.33354172	Eh
Electronic Energy	-6218.04428280	Eh
One Electron Energy	-10565.27157883	Eh
Two Electron Energy	4347.22729602	Eh
Potential Energy	-5893.35100189	Eh
Kinetic Energy	2942.64026081	Eh
Virial Ratio	2.00274260
Dispersion correction	-0.022926275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95231	-0.65805	0.29427
y	9.21562	-8.08212	1.13351
z	-1.52417	1.12919	-0.39498
μ [Debye]			3.14141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71074108	Eh
Final Single Point Energy	-2950.73366736
Nuclear Repulsion	3267.33354172	Eh
Dispersion correction	-0.022926275	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License