Temephos_CONF203_gas

Title:	Temephos_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392689
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_CONF203_gas
S	-0.141017	-3.174308	0.210651
S	-4.695023	1.444786	2.801113
S	5.597525	0.308518	-3.070449
P	-5.535280	0.997876	1.142645
P	5.523751	0.831837	-1.232386
O	-4.568166	0.734902	-0.125072
O	4.975336	-0.243464	-0.163245
O	-6.523310	2.085840	0.522483
O	-6.429214	-0.320745	1.109753
O	6.912715	1.214228	-0.551397
O	4.606870	2.079585	-0.859582
C	-1.405277	-1.944166	0.084105
C	1.343453	-2.224130	0.085343
C	-3.518040	-0.154717	-0.035942
C	3.756656	-0.864875	-0.140595
C	-1.268902	-0.663358	0.609399
C	2.301534	-2.323966	1.086784
C	-2.606866	-2.314367	-0.511227
C	1.608263	-1.436032	-1.028622
C	-2.318396	0.236184	0.538452
C	3.509095	-1.656124	0.970753
C	-3.670231	-1.427364	-0.557625
C	2.800247	-0.742517	-1.142018
C	-6.180312	3.466178	0.525648
C	-7.207439	-0.721353	2.230987
C	8.105122	0.491108	-0.836138
C	4.554774	3.232867	-1.690749
H	-0.341930	-0.362005	1.078587
H	2.102582	-2.924290	1.964576
H	-2.714587	-3.301299	-0.942214
H	0.874611	-1.358302	-1.820040
H	-2.212722	1.230711	0.948884
H	4.256856	-1.735704	1.748499
H	-4.607382	-1.716080	-1.013968
H	2.981256	-0.147966	-2.026144
H	-7.058385	4.007879	0.183137
H	-5.351425	3.667862	-0.154579
H	-5.911811	3.804386	1.527360
H	-7.542900	-1.735902	2.031355
H	-6.617164	-0.707367	3.147668
H	-8.077346	-0.075273	2.354362
H	8.075399	-0.504598	-0.391993
H	8.265500	0.399141	-1.910818
H	8.923623	1.052960	-0.393319
H	4.355041	2.964106	-2.728761
H	3.745433	3.852694	-1.313773
H	5.487986	3.795233	-1.640002

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	1.766972
S1	C12	1.768507
S2	P4	1.912139
S3	P5	1.912533
P4	O6	1.616036
P4	O8	1.595139
P4	O9	1.593412
P5	O10	1.593484
P5	O11	1.592648
P5	O7	1.612481
O6	C14	1.379178
O7	C15	1.368154
O8	C24	1.422319
O9	C25	1.422423
O10	C26	1.423311
O11	C27	1.422537
C12	C16	1.391043
C12	C18	1.391145
C13	C17	1.389522
C13	C19	1.390015
C14	C20	1.386318
C14	C22	1.383816
C15	C21	1.386527
C15	C23	1.390157
C16	H28	1.081771
C16	C20	1.384069
C17	C21	1.384803
C17	H29	1.081892
C18	H30	1.082307
C18	C22	1.385522
C19	C23	1.383708
C19	H31	1.081956
C20	H32	1.081067
C21	H33	1.081836
C22	H34	1.081600
C23	H35	1.080710
C24	H37	1.091072
C24	H36	1.087091
C24	H38	1.090827
C25	H40	1.090378
C25	H39	1.087059
C25	H41	1.090587
C26	H44	1.087065
C26	H43	1.090466
C26	H42	1.090678
C27	H46	1.086890
C27	H47	1.090741
C27	H45	1.090685

Total SCF energy

	Value	Units
Total Energy	-2950.71028597	Eh
Nuclear Repulsion	3264.75953778	Eh
Electronic Energy	-6215.46982375	Eh
One Electron Energy	-10560.04533517	Eh
Two Electron Energy	4344.57551142	Eh
Potential Energy	-5893.35329002	Eh
Kinetic Energy	2942.64300405	Eh
Virial Ratio	2.00274151
Dispersion correction	-0.022421755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45201	1.49550	0.04349
y	8.00736	-7.10076	0.90659
z	0.79207	-0.71400	0.07806
μ [Debye]			2.31554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71028597	Eh
Final Single Point Energy	-2950.73270772
Nuclear Repulsion	3264.75953778	Eh
Dispersion correction	-0.022421755	Eh

Report data

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