Temephos_CONF31_gas

Title:	Temephos_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392671
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_CONF31_gas
S	-0.040447	-3.905526	-0.300667
S	-3.168291	1.812555	2.129734
S	3.105594	2.016191	-1.685998
P	-4.616668	1.213936	1.039122
P	4.637632	1.231252	-0.862468
O	-4.668255	-0.363597	0.696412
O	4.678241	-0.382352	-0.799266
O	-4.744649	1.835987	-0.425753
O	-6.095127	1.436474	1.600716
O	6.061005	1.537178	-1.517772
O	4.919637	1.589266	0.666617
C	-1.373013	-2.781649	0.003977
C	1.335724	-2.801921	-0.436596
C	-3.553214	-1.129952	0.462860
C	3.554228	-1.158132	-0.663751
C	-1.555764	-1.632100	-0.758527
C	1.616268	-1.861985	0.551117
C	-2.293418	-3.094627	0.995996
C	2.181936	-2.915687	-1.531845
C	-2.636515	-0.800999	-0.526023
C	2.716821	-1.032820	0.436334
C	-3.386256	-2.272993	1.223809
C	3.295115	-2.097097	-1.645308
C	-4.592020	3.236027	-0.631793
C	-6.391585	1.234263	2.976448
C	6.226750	1.545853	-2.929740
C	4.861460	2.941475	1.108437
H	-0.847012	-1.378422	-1.535635
H	0.965712	-1.769826	1.410662
H	-2.149980	-3.976973	1.605706
H	1.962443	-3.635335	-2.309294
H	-2.773669	0.084760	-1.131206
H	2.931074	-0.307063	1.209354
H	-4.100878	-2.513939	1.999250
H	3.952216	-2.179258	-2.500667
H	-5.441394	3.786046	-0.224860
H	-4.550447	3.391881	-1.706778
H	-3.672536	3.605080	-0.175472
H	-7.389121	1.632212	3.144743
H	-6.385823	0.172400	3.226800
H	-5.678865	1.755946	3.616542
H	6.171861	0.535348	-3.337609
H	5.472409	2.167830	-3.413627
H	7.214676	1.953690	-3.128479
H	4.904746	2.919866	2.194279
H	5.709931	3.512460	0.729311
H	3.934327	3.421256	0.791607

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	1.769256
S1	C12	1.769644
S2	P4	1.909339
S3	P5	1.908264
P4	O9	1.597107
P4	O8	1.596617
P4	O6	1.615154
P5	O11	1.595557
P5	O10	1.596560
P5	O7	1.615352
O6	C14	1.373012
O7	C15	1.372445
O8	C24	1.423327
O9	C25	1.421765
O10	C26	1.421689
O11	C27	1.423748
C12	C16	1.391500
C12	C18	1.388957
C13	C17	1.392035
C13	C19	1.388736
C14	C22	1.383279
C14	C20	1.387961
C15	C21	1.388215
C15	C23	1.382841
C16	H28	1.081933
C16	C20	1.383044
C17	C21	1.382717
C17	H29	1.081912
C18	C22	1.386101
C18	H30	1.082061
C19	C23	1.386409
C19	H31	1.081895
C20	H32	1.081493
C21	H33	1.081752
C22	H34	1.081688
C23	H35	1.081745
C24	H38	1.090816
C24	H37	1.087020
C24	H36	1.090666
C25	H40	1.090991
C25	H39	1.087090
C25	H41	1.090799
C26	H42	1.091096
C26	H44	1.087118
C26	H43	1.090886
C27	H45	1.086919
C27	H47	1.090938
C27	H46	1.090717

Total SCF energy

	Value	Units
Total Energy	-2950.71082061	Eh
Nuclear Repulsion	3348.07402711	Eh
Electronic Energy	-6298.78484773	Eh
One Electron Energy	-10726.98321147	Eh
Two Electron Energy	4428.19836374	Eh
Potential Energy	-5893.35514768	Eh
Kinetic Energy	2942.64432706	Eh
Virial Ratio	2.00274124
Dispersion correction	-0.023309500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19956	-0.12623	0.07334
y	10.21439	-9.33999	0.87440
z	0.36194	-0.37581	-0.01387
μ [Debye]			2.23062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71082061	Eh
Final Single Point Energy	-2950.73413011
Nuclear Repulsion	3348.07402711	Eh
Dispersion correction	-0.023309500	Eh

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