Temephos_CONF12_gas

Title:	Temephos_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392729
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_CONF12_gas
S	0.079314	-3.552039	0.407193
S	-4.136739	1.393562	2.486582
S	3.579452	1.635822	-2.252921
P	-5.186258	0.982572	0.946292
P	4.975717	1.164676	-1.039733
O	-4.439581	0.207600	-0.258227
O	4.962829	-0.347260	-0.472272
O	-5.838233	2.208907	0.158547
O	-6.459652	0.043500	1.155267
O	6.477101	1.266183	-1.573108
O	5.076306	1.985563	0.324131
C	-1.232308	-2.380244	0.213142
C	1.513956	-2.552316	0.149422
C	-3.391940	-0.661057	-0.068989
C	3.806057	-1.055987	-0.262475
C	-1.161648	-1.306033	-0.667570
C	2.419975	-2.918157	-0.837135
C	-2.398316	-2.588473	0.940763
C	1.773946	-1.436749	0.940764
C	-2.232095	-0.438304	-0.792864
C	3.570871	-2.173291	-1.042326
C	-3.484455	-1.741806	0.791915
C	2.910947	-0.679097	0.728549
C	-5.070183	3.371458	-0.125591
C	-7.321232	0.241555	2.270394
C	6.828478	0.741650	-2.847124
C	5.038028	3.408380	0.310027
H	-0.265180	-1.130213	-1.246990
H	2.215747	-3.777783	-1.461312
H	-2.460015	-3.412855	1.639385
H	1.077437	-1.153803	1.718711
H	-2.170536	0.407911	-1.464176
H	4.275039	-2.451322	-1.814916
H	-4.389892	-1.923973	1.354777
H	3.112364	0.187771	1.343666
H	-4.311273	3.165054	-0.882053
H	-4.584229	3.754659	0.772860
H	-5.759259	4.118655	-0.511058
H	-6.757348	0.280571	3.203435
H	-7.897876	1.161088	2.162313
H	-8.003230	-0.604523	2.293859
H	6.155395	1.105325	-3.624993
H	7.840894	1.076156	-3.058882
H	6.810947	-0.349503	-2.839427
H	4.185463	3.774819	-0.263511
H	4.943983	3.730707	1.343798
H	5.957430	3.819165	-0.108962

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	1.767509
S1	C12	1.769495
S2	P4	1.908637
S3	P5	1.908759
P4	O6	1.615232
P4	O8	1.596719
P4	O9	1.595951
P5	O11	1.595023
P5	O10	1.596542
P5	O7	1.614970
O6	C14	1.374019
O7	C15	1.372745
O8	C24	1.422027
O9	C25	1.423044
O10	C26	1.421871
O11	C27	1.423402
C12	C16	1.390890
C12	C18	1.390096
C13	C19	1.392231
C13	C17	1.388526
C14	C22	1.384822
C14	C20	1.385227
C15	C23	1.387587
C15	C21	1.382696
C16	H28	1.081802
C16	C20	1.383658
C17	C21	1.386178
C17	H29	1.081787
C18	C22	1.385171
C18	H30	1.082352
C19	C23	1.382694
C19	H31	1.081843
C20	H32	1.081910
C21	H33	1.081688
C22	H34	1.081580
C23	H35	1.081849
C24	H37	1.090967
C24	H36	1.091229
C24	H38	1.087067
C25	H39	1.090895
C25	H40	1.090752
C25	H41	1.086977
C26	H43	1.087070
C26	H42	1.091046
C26	H44	1.091321
C27	H47	1.090686
C27	H45	1.090913
C27	H46	1.086932

Total SCF energy

	Value	Units
Total Energy	-2950.71079338	Eh
Nuclear Repulsion	3314.00139721	Eh
Electronic Energy	-6264.71219059	Eh
One Electron Energy	-10658.65938110	Eh
Two Electron Energy	4393.94719052	Eh
Potential Energy	-5893.36499760	Eh
Kinetic Energy	2942.65420421	Eh
Virial Ratio	2.00273786
Dispersion correction	-0.023347847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41447	-0.06594	0.34854
y	9.17851	-8.36044	0.81807
z	-1.37027	1.09446	-0.27581
μ [Debye]			2.36646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71079338	Eh
Final Single Point Energy	-2950.73414123
Nuclear Repulsion	3314.00139721	Eh
Dispersion correction	-0.023347847	Eh

Report data

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