Temephos_CONF368_gas

Title:	Temephos_CONF368_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392666
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_CONF368_gas
S	0.134921	-3.226779	0.244171
S	-6.310157	-0.831559	1.458117
S	3.937684	2.429966	-0.691278
P	-5.507781	0.754851	0.755855
P	5.381168	1.178911	-0.640954
O	-4.366304	0.558175	-0.369660
O	5.070878	-0.309014	-1.189492
O	-4.754023	1.713900	1.781746
O	-6.469229	1.786230	0.009940
O	6.684592	1.534863	-1.489185
O	6.006464	0.839695	0.786894
C	-1.169378	-2.048109	0.048273
C	1.574112	-2.294291	-0.184024
C	-3.319847	-0.319796	-0.196325
C	3.906391	-0.956780	-0.842475
C	-1.047033	-0.719562	0.444592
C	2.689948	-2.385180	0.638814
C	-2.379894	-2.501010	-0.464140
C	1.639438	-1.532743	-1.347855
C	-2.117727	0.147513	0.312330
C	3.863765	-1.724916	0.307202
C	-3.462668	-1.643279	-0.573642
C	2.796552	-0.846401	-1.666630
C	-5.284726	1.968379	3.077080
C	-7.456300	1.338811	-0.910121
C	6.578937	2.101472	-2.789434
C	6.230617	1.865858	1.747036
H	-0.112727	-0.355183	0.850584
H	2.639879	-2.965639	1.550584
H	-2.478990	-3.530040	-0.784065
H	0.777338	-1.462046	-1.997655
H	-2.022316	1.184328	0.605518
H	4.735241	-1.798982	0.943456
H	-4.406687	-1.997818	-0.963621
H	2.844824	-0.235861	-2.557861
H	-6.154715	2.623731	3.019573
H	-4.502078	2.465004	3.644943
H	-5.565530	1.041696	3.578825
H	-8.050957	0.526506	-0.489508
H	-8.101631	2.188589	-1.118219
H	-6.998801	1.003728	-1.842088
H	6.221041	1.364923	-3.510321
H	5.908556	2.961969	-2.792939
H	7.578349	2.419447	-3.075500
H	6.487928	1.371385	2.680238
H	7.057388	2.510287	1.445679
H	5.336328	2.473147	1.891661

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	1.767528
S1	C12	1.768851
S2	P4	1.911459
S3	P5	1.910842
P4	O6	1.615065
P4	O8	1.593856
P4	O9	1.595153
P5	O11	1.595247
P5	O10	1.595341
P5	O7	1.615888
O6	C14	1.376935
O7	C15	1.376972
O8	C24	1.422777
O9	C25	1.421621
O10	C26	1.422271
O11	C27	1.423070
C12	C16	1.391788
C12	C18	1.390336
C13	C17	1.389393
C13	C19	1.392381
C14	C20	1.386434
C14	C22	1.383609
C15	C21	1.383332
C15	C23	1.386780
C16	H28	1.081910
C16	C20	1.384087
C17	C21	1.386997
C17	H29	1.082019
C18	C22	1.385674
C18	H30	1.082162
C19	C23	1.382605
C19	H31	1.081875
C20	H32	1.081687
C21	H33	1.081562
C22	H34	1.081181
C23	H35	1.081380
C24	H37	1.087034
C24	H36	1.090722
C24	H38	1.090569
C25	H41	1.090939
C25	H40	1.087143
C25	H39	1.091042
C26	H44	1.087091
C26	H43	1.090815
C26	H42	1.090996
C27	H46	1.090713
C27	H45	1.087004
C27	H47	1.090628

Total SCF energy

	Value	Units
Total Energy	-2950.71203148	Eh
Nuclear Repulsion	3286.22368696	Eh
Electronic Energy	-6236.93571844	Eh
One Electron Energy	-10603.17482362	Eh
Two Electron Energy	4366.23910518	Eh
Potential Energy	-5893.35712861	Eh
Kinetic Energy	2942.64509713	Eh
Virial Ratio	2.00274139
Dispersion correction	-0.022984468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.44377	-0.83996	0.60382
y	9.36670	-8.33159	1.03511
z	0.84726	-0.97721	-0.12995
μ [Debye]			3.06382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71203148	Eh
Final Single Point Energy	-2950.73501594
Nuclear Repulsion	3286.22368696	Eh
Dispersion correction	-0.022984468	Eh

Report data

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