Temephos_CONF213_gas

Title:	Temephos_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392687
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_CONF213_gas
S	0.166254	-2.754568	1.044079
S	-5.611334	1.069053	2.223477
S	6.478147	-0.315571	0.413003
P	-5.795448	0.799998	0.339919
P	5.776965	0.834711	-0.937746
O	-5.153873	-0.544921	-0.277204
O	4.184214	1.115539	-0.899812
O	-5.163028	1.900877	-0.623707
O	-7.280486	0.680471	-0.231901
O	6.340491	2.325953	-0.992962
O	5.950523	0.383241	-2.459028
C	-1.384964	-2.002591	0.647953
C	1.329082	-1.574938	0.427151
C	-3.898004	-0.996181	0.059117
C	3.262827	0.194122	-0.472410
C	-2.455411	-2.239656	1.503793
C	2.260590	-1.976879	-0.520142
C	-1.584792	-1.250659	-0.504962
C	1.370192	-0.273463	0.919163
C	-3.715247	-1.745985	1.208058
C	3.233858	-1.097663	-0.969813
C	-2.836490	-0.732861	-0.791044
C	2.329396	0.612432	0.465542
C	-5.235968	3.286081	-0.309782
C	-8.243890	-0.132546	0.426115
C	6.571640	3.064396	0.200366
C	7.208988	-0.096001	-2.921868
H	-2.304978	-2.805764	2.413939
H	2.225375	-2.983768	-0.913839
H	-0.762705	-1.063071	-1.182564
H	0.651039	0.044783	1.662143
H	-4.545796	-1.929045	1.875552
H	3.949035	-1.420253	-1.714026
H	-2.995914	-0.147107	-1.686446
H	2.368639	1.623751	0.847688
H	-6.248758	3.665534	-0.449959
H	-4.566404	3.798365	-0.995989
H	-4.920098	3.476332	0.716510
H	-8.008434	-1.191583	0.310398
H	-8.304539	0.107098	1.488798
H	-9.202302	0.069738	-0.045234
H	7.180009	2.496867	0.905443
H	7.099345	3.969771	-0.088403
H	5.631491	3.339521	0.680803
H	7.041207	-0.517476	-3.909576
H	7.931849	0.716849	-2.998684
H	7.605110	-0.867782	-2.260455

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	1.767568
S1	C12	1.768803
S2	P4	1.911565
S3	P5	1.907702
P4	O9	1.595808
P4	O8	1.593884
P4	O6	1.612844
P5	O11	1.596323
P5	O7	1.617764
P5	O10	1.595122
O6	C14	1.376210
O7	C15	1.371363
O8	C24	1.422202
O9	C25	1.422016
O10	C26	1.422238
O11	C27	1.423948
C12	C16	1.390870
C12	C18	1.390880
C13	C19	1.391978
C13	C17	1.388030
C14	C22	1.385252
C14	C20	1.384078
C15	C23	1.387815
C15	C21	1.384542
C16	H28	1.082347
C16	C20	1.385048
C17	H29	1.081694
C17	C21	1.386534
C18	C22	1.384451
C18	H30	1.081740
C19	H31	1.081888
C19	C23	1.382264
C20	H32	1.081143
C21	H33	1.081386
C22	H34	1.081789
C23	H35	1.081823
C24	H37	1.087028
C24	H36	1.090586
C24	H38	1.090525
C25	H41	1.087034
C25	H40	1.091056
C25	H39	1.091050
C26	H43	1.086998
C26	H44	1.091052
C26	H42	1.090567
C27	H45	1.086903
C27	H47	1.090883
C27	H46	1.090483

Total SCF energy

	Value	Units
Total Energy	-2950.71107386	Eh
Nuclear Repulsion	3256.50167323	Eh
Electronic Energy	-6207.21274710	Eh
One Electron Energy	-10543.57136655	Eh
Two Electron Energy	4336.35861945	Eh
Potential Energy	-5893.37051994	Eh
Kinetic Energy	2942.65944608	Eh
Virial Ratio	2.00273617
Dispersion correction	-0.022806315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06116	0.01527	0.07643
y	8.16674	-7.14097	1.02577
z	-4.62140	3.64265	-0.97875
μ [Debye]			3.60900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71107386	Eh
Final Single Point Energy	-2950.73388018
Nuclear Repulsion	3256.50167323	Eh
Dispersion correction	-0.022806315	Eh

Report data

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