Temephos_CONF534_gas

Title:	Temephos_CONF534_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392641
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_CONF534_gas
S	-0.318506	-3.214205	-0.860759
S	-4.688047	2.707384	-0.232147
S	4.872154	1.348130	-2.328391
P	-5.304679	1.294349	0.901668
P	5.344192	0.751190	-0.574758
O	-4.193746	0.442724	1.702702
O	5.037133	-0.795922	-0.224382
O	-6.136398	0.120611	0.219896
O	-6.252378	1.722560	2.110781
O	6.885770	0.830043	-0.175587
O	4.643590	1.475619	0.659803
C	-1.421220	-2.070700	-0.082774
C	1.255166	-2.435109	-0.650827
C	-3.281395	-0.373084	1.070823
C	3.775202	-1.324141	-0.380713
C	-1.291466	-0.692229	-0.218717
C	1.693721	-1.991599	0.593938
C	-2.491756	-2.589303	0.637377
C	2.094355	-2.326381	-1.752577
C	-2.210037	0.160287	0.370329
C	2.944848	-1.417087	0.726805
C	-3.433450	-1.742530	1.198566
C	3.362098	-1.780313	-1.619747
C	-7.073359	0.384972	-0.817557
C	-5.962597	2.864364	2.908172
C	7.902809	0.445664	-1.093021
C	4.390220	2.875411	0.654878
H	-0.465760	-0.277311	-0.781279
H	1.050192	-2.084249	1.458741
H	-2.590252	-3.659647	0.763890
H	1.752050	-2.657387	-2.724032
H	-2.103281	1.231900	0.273188
H	3.288407	-1.059955	1.688322
H	-4.270923	-2.141884	1.754513
H	4.014558	-1.689889	-2.476888
H	-7.336930	-0.575146	-1.253404
H	-6.641974	1.027633	-1.585629
H	-7.972499	0.856254	-0.418382
H	-5.117444	2.672948	3.571031
H	-5.743089	3.735483	2.289292
H	-6.846365	3.061745	3.509901
H	7.932096	-0.638226	-1.212379
H	7.752550	0.910598	-2.068401
H	8.848035	0.781602	-0.673984
H	3.714150	3.074440	1.482572
H	5.312264	3.438522	0.803660
H	3.923614	3.189682	-0.279341

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	1.768475
S1	C12	1.768853
S2	P4	1.913750
S3	P5	1.911645
P4	O6	1.612790
P4	O9	1.594820
P4	O8	1.591927
P5	O11	1.593669
P5	O10	1.594371
P5	O7	1.615736
O6	C14	1.377388
O7	C15	1.376926
O8	C24	1.422706
O9	C25	1.422505
O10	C26	1.422603
O11	C27	1.422546
C12	C16	1.391222
C12	C18	1.390544
C13	C19	1.389213
C13	C17	1.392290
C14	C20	1.386717
C14	C22	1.383771
C15	C21	1.387344
C15	C23	1.383457
C16	C20	1.384750
C16	H28	1.081861
C17	C21	1.383126
C17	H29	1.081942
C18	H30	1.082286
C18	C22	1.385188
C19	C23	1.386725
C19	H31	1.081879
C20	H32	1.081290
C21	H33	1.081707
C22	H34	1.081629
C23	H35	1.081005
C24	H37	1.090431
C24	H38	1.090825
C24	H36	1.086857
C25	H40	1.090892
C25	H39	1.091011
C25	H41	1.087236
C26	H42	1.090835
C26	H43	1.090920
C26	H44	1.087152
C27	H47	1.090529
C27	H45	1.087088
C27	H46	1.090594

Total SCF energy

	Value	Units
Total Energy	-2950.71118659	Eh
Nuclear Repulsion	3291.56393243	Eh
Electronic Energy	-6242.27511902	Eh
One Electron Energy	-10613.76951738	Eh
Two Electron Energy	4371.49439836	Eh
Potential Energy	-5893.36153671	Eh
Kinetic Energy	2942.65035012	Eh
Virial Ratio	2.00273931
Dispersion correction	-0.022687133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37347	1.31320	-0.06027
y	6.24826	-5.98982	0.25843
z	4.03416	-3.10894	0.92522
μ [Debye]			2.44655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71118659	Eh
Final Single Point Energy	-2950.73387372
Nuclear Repulsion	3291.56393243	Eh
Dispersion correction	-0.022687133	Eh

Report data

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