Temephos_CONF209_gas

Title:	Temephos_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392688
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_CONF209_gas
S	0.200978	-2.578559	0.690025
S	-6.644444	-1.496509	0.181346
S	5.700793	1.933386	1.344677
P	-6.119354	0.337599	0.151756
P	6.015272	1.040298	-0.316116
O	-4.623027	0.667146	-0.360505
O	4.729809	0.701344	-1.230184
O	-6.127952	1.130144	1.537924
O	-6.960832	1.320658	-0.782262
O	6.923244	1.805107	-1.381411
O	6.713453	-0.391779	-0.254331
C	-1.216091	-1.567786	0.378808
C	1.518989	-1.551815	0.106616
C	-3.518124	-0.092120	-0.077139
C	3.679090	-0.047865	-0.749874
C	-2.076536	-1.268480	1.425653
C	2.556913	-2.153257	-0.595676
C	-1.515512	-1.115126	-0.902818
C	1.574430	-0.188102	0.378300
C	-3.232804	-0.536107	1.203161
C	3.647089	-1.405991	-1.012021
C	-2.658556	-0.372649	-1.129842
C	2.648367	0.568127	-0.057413
C	-7.229629	1.015568	2.430831
C	-7.372789	0.917810	-2.082372
C	6.805213	3.207268	-1.586048
C	7.791460	-0.639949	0.640886
H	-1.840843	-1.604195	2.426667
H	2.512333	-3.210120	-0.823833
H	-0.851591	-1.345730	-1.725100
H	0.775046	0.288485	0.930001
H	-3.885177	-0.299374	2.031796
H	4.455759	-1.870233	-1.559778
H	-2.895615	-0.018508	-2.124223
H	2.695060	1.628026	0.151814
H	-7.481753	-0.029491	2.615158
H	-8.105814	1.532873	2.038305
H	-6.927928	1.485857	3.363330
H	-6.522469	0.864204	-2.763703
H	-7.872057	-0.051475	-2.056784
H	-8.066349	1.674392	-2.440352
H	5.877760	3.450818	-2.106127
H	6.838304	3.749937	-0.640537
H	7.647031	3.506288	-2.205613
H	7.964016	-1.713043	0.634475
H	8.697672	-0.130525	0.310481
H	7.546667	-0.317014	1.653187

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	1.769667
S1	C12	1.768220
S2	P4	1.908022
S3	P5	1.911737
P4	O6	1.615552
P4	O8	1.596766
P4	O9	1.595895
P5	O7	1.613327
P5	O10	1.595055
P5	O11	1.594402
O6	C14	1.370252
O7	C15	1.376961
O8	C24	1.422710
O9	C25	1.422069
O10	C26	1.421922
O11	C27	1.423060
C12	C16	1.387744
C12	C18	1.391804
C13	C19	1.391617
C13	C17	1.390048
C14	C22	1.387709
C14	C20	1.384810
C15	C23	1.386123
C15	C21	1.383565
C16	H28	1.081797
C16	C20	1.386661
C17	C21	1.385725
C17	H29	1.082129
C18	C22	1.381797
C18	H30	1.081719
C19	C23	1.383860
C19	H31	1.081908
C20	H32	1.080865
C21	H33	1.081437
C22	H34	1.081853
C23	H35	1.081361
C24	H36	1.090730
C24	H38	1.087083
C24	H37	1.090588
C25	H41	1.087010
C25	H39	1.090931
C25	H40	1.090613
C26	H43	1.090677
C26	H44	1.087167
C26	H42	1.090856
C27	H46	1.090826
C27	H45	1.086898
C27	H47	1.090396

Total SCF energy

	Value	Units
Total Energy	-2950.71119559	Eh
Nuclear Repulsion	3236.27949342	Eh
Electronic Energy	-6186.99068901	Eh
One Electron Energy	-10503.18956985	Eh
Two Electron Energy	4316.19888084	Eh
Potential Energy	-5893.37082317	Eh
Kinetic Energy	2942.65962758	Eh
Virial Ratio	2.00273615
Dispersion correction	-0.022739107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61908	-0.58985	0.02923
y	5.93685	-5.12144	0.81541
z	-2.26871	1.65460	-0.61411
μ [Debye]			2.59573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71119559	Eh
Final Single Point Energy	-2950.7339347
Nuclear Repulsion	3236.27949342	Eh
Dispersion correction	-0.022739107	Eh

Report data

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