Temephos_CONF35_gas

Title:	Temephos_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392668
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_CONF35_gas
S	0.020912	-4.296480	0.112043
S	-2.679872	1.440754	2.744222
S	1.890753	1.742659	-1.938478
P	-3.564429	1.342882	1.050189
P	3.574554	1.462478	-1.075862
O	-4.120485	-0.115975	0.609507
O	4.041550	-0.071145	-0.879982
O	-2.730824	1.756381	-0.238879
O	-4.893185	2.204430	0.877608
O	4.857503	2.081168	-1.792809
O	3.748186	2.015780	0.410424
C	-1.332732	-3.150334	0.228622
C	1.299026	-3.084728	-0.130652
C	-3.225962	-1.153729	0.477303
C	3.141472	-1.074211	-0.603164
C	-1.991364	-2.962963	1.435785
C	2.082215	-3.111896	-1.276196
C	-1.673626	-2.370632	-0.871792
C	1.482215	-2.067608	0.800488
C	-2.942423	-1.960764	1.565192
C	3.007415	-2.105569	-1.514659
C	-2.612550	-1.364177	-0.749148
C	2.395440	-1.057584	0.566202
C	-1.580056	2.595577	-0.200517
C	-5.870052	2.261578	1.909216
C	5.022232	1.988722	-3.202511
C	3.319805	3.328107	0.754401
H	-1.731464	-3.573088	2.290527
H	1.944039	-3.899067	-2.005457
H	-1.171437	-2.524754	-1.817416
H	0.884015	-2.045489	1.701628
H	-3.431737	-1.782691	2.512759
H	3.599592	-2.107304	-2.420012
H	-2.859647	-0.734926	-1.592962
H	2.523853	-0.263397	1.289061
H	-1.024675	2.466419	0.728491
H	-1.874052	3.639951	-0.304166
H	-0.945199	2.309589	-1.034747
H	-5.414644	2.494194	2.872914
H	-6.566753	3.050972	1.638625
H	-6.413936	1.319116	1.987671
H	4.144362	2.366431	-3.728139
H	5.887584	2.595211	-3.457254
H	5.207925	0.958556	-3.509965
H	3.977082	4.080531	0.317318
H	2.295830	3.509204	0.424218
H	3.367860	3.400307	1.837924

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	1.777869
S1	C12	1.777525
S2	P4	1.913575
S3	P5	1.912536
P4	O9	1.592998
P4	O8	1.589835
P4	O6	1.622240
P5	O11	1.595411
P5	O10	1.594600
P5	O7	1.615071
O6	C14	1.376438
O7	C15	1.375831
O8	C24	1.424777
O9	C25	1.421883
O10	C26	1.422302
O11	C27	1.422685
C12	C18	1.391063
C12	C16	1.387857
C13	C19	1.391083
C13	C17	1.387946
C14	C20	1.383908
C14	C22	1.387352
C15	C23	1.387176
C15	C21	1.382929
C16	C20	1.387682
C16	H28	1.081843
C17	C21	1.387643
C17	H29	1.081921
C18	H30	1.081736
C18	C22	1.381872
C19	C23	1.381672
C19	H31	1.081844
C20	H32	1.081213
C21	H33	1.081823
C22	H34	1.081220
C23	H35	1.081549
C24	H36	1.090039
C24	H38	1.086633
C24	H37	1.089905
C25	H41	1.090963
C25	H39	1.090972
C25	H40	1.087085
C26	H44	1.090987
C26	H43	1.086994
C26	H42	1.090690
C27	H47	1.086989
C27	H46	1.091028
C27	H45	1.090503

Total SCF energy

	Value	Units
Total Energy	-2950.70841289	Eh
Nuclear Repulsion	3513.50966621	Eh
Electronic Energy	-6464.21807910	Eh
One Electron Energy	-11057.65088235	Eh
Two Electron Energy	4593.43280325	Eh
Potential Energy	-5893.36603639	Eh
Kinetic Energy	2942.65762350	Eh
Virial Ratio	2.00273589
Dispersion correction	-0.025909657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32038	-1.84098	0.47940
y	11.63584	-10.50475	1.13109
z	-2.16083	1.70401	-0.45682
μ [Debye]			3.33148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70841289	Eh
Final Single Point Energy	-2950.73432255
Nuclear Repulsion	3513.50966621	Eh
Dispersion correction	-0.025909657	Eh

Report data

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