Temephos_CONF138_gas

Title:	Temephos_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392716
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_CONF138_gas
S	-0.056143	-4.193031	-0.436968
S	-3.196698	1.163430	3.040186
S	1.976289	2.110358	-1.371172
P	-3.787310	1.184538	1.218738
P	3.722908	1.582061	-0.801560
O	-4.306981	-0.223196	0.605630
O	4.078931	0.012595	-0.931831
O	-2.727326	1.719109	0.149546
O	-5.095789	2.016695	0.867568
O	4.961649	2.238374	-1.561277
O	4.110024	1.849952	0.722030
C	-1.417400	-3.087323	-0.149713
C	1.223151	-2.964258	-0.551430
C	-3.374254	-1.201226	0.354393
C	3.133853	-0.973697	-0.779054
C	-1.847610	-2.240141	-1.165009
C	1.475598	-2.108424	0.515703
C	-2.012415	-3.018702	1.102526
C	1.964213	-2.837906	-1.718282
C	-2.820822	-1.290624	-0.914982
C	2.423169	-1.108108	0.404711
C	-2.994043	-2.072652	1.361128
C	2.922452	-1.841575	-1.834730
C	-1.312727	1.681303	0.337779
C	-5.371742	3.247542	1.522118
C	4.964233	2.356956	-2.978836
C	3.838189	3.111210	1.324690
H	-1.395725	-2.304247	-2.145662
H	0.913715	-2.210968	1.434571
H	-1.685501	-3.684894	1.889664
H	1.773367	-3.501556	-2.551027
H	-3.145379	-0.613445	-1.693179
H	2.612813	-0.444118	1.237295
H	-3.442167	-1.992953	2.341953
H	3.487826	-1.725789	-2.749720
H	-0.888943	2.468591	-0.279405
H	-0.905985	0.722821	0.016366
H	-1.048255	1.853537	1.381181
H	-6.385747	3.524794	1.246356
H	-5.304546	3.144578	2.605601
H	-4.686900	4.030925	1.194996
H	5.061976	1.379491	-3.453772
H	4.053971	2.839749	-3.336947
H	5.825399	2.965536	-3.241984
H	2.800889	3.409457	1.165814
H	4.022731	2.996614	2.389591
H	4.498752	3.883629	0.929379

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	1.777520
S1	C12	1.777112
S2	P4	1.914926
S3	P5	1.911605
P4	O8	1.597656
P4	O9	1.589944
P4	O6	1.621010
P5	O11	1.594663
P5	O10	1.594489
P5	O7	1.614604
O6	C14	1.374643
O7	C15	1.374513
O8	C24	1.427568
O9	C25	1.421116
O10	C26	1.422513
O11	C27	1.424031
C12	C16	1.390548
C12	C18	1.388112
C13	C17	1.391026
C13	C19	1.388049
C14	C22	1.384723
C14	C20	1.387657
C15	C21	1.387241
C15	C23	1.382879
C16	H28	1.081661
C16	C20	1.382475
C17	C21	1.382332
C17	H29	1.081918
C18	C22	1.387616
C18	H30	1.081791
C19	C23	1.387248
C19	H31	1.081812
C20	H32	1.081434
C21	H33	1.081686
C22	H34	1.081288
C23	H35	1.081786
C24	H37	1.089694
C24	H36	1.086431
C24	H38	1.090091
C25	H40	1.090437
C25	H39	1.086793
C25	H41	1.090737
C26	H42	1.091126
C26	H44	1.086841
C26	H43	1.090830
C27	H46	1.086831
C27	H45	1.090956
C27	H47	1.090525

Total SCF energy

	Value	Units
Total Energy	-2950.70823416	Eh
Nuclear Repulsion	3501.96549358	Eh
Electronic Energy	-6452.67372774	Eh
One Electron Energy	-11034.19384774	Eh
Two Electron Energy	4581.52012000	Eh
Potential Energy	-5893.36925579	Eh
Kinetic Energy	2942.66102163	Eh
Virial Ratio	2.00273467
Dispersion correction	-0.026653248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.28574	-5.15438	1.13136
y	12.55222	-11.30727	1.24495
z	-2.30629	1.67198	-0.63432
μ [Debye]			4.56975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70823416	Eh
Final Single Point Energy	-2950.73488741
Nuclear Repulsion	3501.96549358	Eh
Dispersion correction	-0.026653248	Eh

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