Temephos_CONF363_gas

Title:	Temephos_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392667
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_CONF363_gas
S	0.126709	-3.249833	0.215897
S	-6.285849	-0.812089	1.518675
S	3.904507	2.441036	-0.739781
P	-5.485333	0.755748	0.773756
P	5.357024	1.203483	-0.648241
O	-4.384152	0.528636	-0.385359
O	5.060743	-0.301692	-1.156138
O	-4.683733	1.715009	1.762808
O	-6.457711	1.791545	0.048356
O	6.662513	1.543492	-1.500058
O	5.979957	0.910534	0.790609
C	-1.178716	-2.072112	0.021551
C	1.564623	-2.305589	-0.190067
C	-3.333354	-0.346463	-0.217745
C	3.894790	-0.949795	-0.818142
C	-1.042466	-0.731114	0.367287
C	2.642629	-2.322983	0.685818
C	-2.405529	-2.538633	-0.438023
C	1.666489	-1.607419	-1.390545
C	-2.115775	0.133565	0.238554
C	3.815766	-1.652909	0.370603
C	-3.489227	-1.681915	-0.545073
C	2.821482	-0.911575	-1.695763
C	-5.165208	1.985576	3.074051
C	-7.473036	1.346834	-0.841976
C	6.556928	2.031253	-2.831809
C	6.184205	1.961923	1.727405
H	-0.096492	-0.354627	0.733006
H	2.562909	-2.854203	1.624972
H	-2.517293	-3.577885	-0.718896
H	0.833051	-1.594914	-2.080262
H	-2.009111	1.179158	0.494099
H	4.658696	-1.671777	1.047985
H	-4.444924	-2.047572	-0.894049
H	2.897593	-0.350620	-2.617156
H	-6.041753	2.633805	3.042038
H	-4.364530	2.496059	3.603032
H	-5.419351	1.064767	3.600049
H	-8.064940	0.544349	-0.399109
H	-8.114696	2.201567	-1.040755
H	-7.043338	0.999220	-1.782481
H	7.554420	2.341244	-3.132635
H	6.209047	1.250050	-3.509140
H	5.878602	2.883485	-2.888429
H	5.275851	2.549323	1.865845
H	6.460225	1.493162	2.668502
H	6.992467	2.620825	1.407827

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	1.767484
S1	C12	1.768879
S2	P4	1.911503
S3	P5	1.910425
P4	O8	1.594041
P4	O9	1.595180
P4	O6	1.614846
P5	O11	1.595040
P5	O10	1.595462
P5	O7	1.615950
O6	C14	1.377704
O7	C15	1.376127
O8	C24	1.422808
O9	C25	1.421740
O10	C26	1.422188
O11	C27	1.422928
C12	C16	1.391536
C12	C18	1.390655
C13	C17	1.389091
C13	C19	1.392467
C14	C20	1.386050
C14	C22	1.383789
C15	C21	1.383376
C15	C23	1.386964
C16	H28	1.081832
C16	C20	1.384281
C17	C21	1.387303
C17	H29	1.081924
C18	C22	1.385578
C18	H30	1.082324
C19	C23	1.382522
C19	H31	1.081889
C20	H32	1.081640
C21	H33	1.081542
C22	H34	1.081132
C23	H35	1.081401
C24	H37	1.086968
C24	H36	1.090668
C24	H38	1.090482
C25	H39	1.091084
C25	H41	1.090883
C25	H40	1.087110
C26	H42	1.087006
C26	H44	1.090702
C26	H43	1.090906
C27	H47	1.090674
C27	H46	1.087008
C27	H45	1.090556

Total SCF energy

	Value	Units
Total Energy	-2950.71208850	Eh
Nuclear Repulsion	3287.85524676	Eh
Electronic Energy	-6238.56733525	Eh
One Electron Energy	-10606.42960879	Eh
Two Electron Energy	4367.86227354	Eh
Potential Energy	-5893.35778380	Eh
Kinetic Energy	2942.64569531	Eh
Virial Ratio	2.00274120
Dispersion correction	-0.023027129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.52037	-0.85546	0.66491
y	9.33345	-8.30916	1.02430
z	0.81572	-0.95961	-0.14389
μ [Debye]			3.12548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7120885	Eh
Final Single Point Energy	-2950.73511563
Nuclear Repulsion	3287.85524676	Eh
Dispersion correction	-0.023027129	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License