Phenthoate_CONF186_gas

Title:	Phenthoate_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381582
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF186_gas
S	1.210199	-0.861901	0.192182
S	1.515489	1.947957	-1.753323
P	1.895952	1.094236	-0.071895
O	-0.676912	-2.943569	0.026477
O	3.421715	0.763070	0.273277
O	1.476696	1.943391	1.224301
O	-1.526000	-2.401742	-1.977191
C	-0.369232	-0.729111	-0.722754
C	-1.409181	0.087858	0.000663
C	-0.917590	-2.121248	-0.985857
C	-2.074008	1.099741	-0.680329
C	-1.732218	-0.166285	1.331039
C	-3.053621	1.848297	-0.043200
C	-2.711148	0.580219	1.965152
C	-3.375123	1.590036	1.279859
C	-1.210060	-4.272269	-0.041532
C	-2.660602	-4.320026	0.387256
C	4.397804	1.798677	0.235615
C	0.407426	2.879682	1.251973
H	-0.156376	-0.278407	-1.693505
H	-1.814541	1.310188	-1.709703
H	-1.202567	-0.936265	1.877013
H	-3.561295	2.636743	-0.582700
H	-2.954088	0.377362	3.000001
H	-4.137408	2.174113	1.778407
H	-1.084298	-4.674859	-1.047479
H	-0.585492	-4.851505	0.636873
H	-2.792593	-3.904928	1.386071
H	-3.303476	-3.777281	-0.303501
H	-2.996477	-5.357026	0.409862
H	5.369790	1.315009	0.287860
H	4.286705	2.474338	1.084212
H	4.331718	2.369483	-0.692269
H	0.672632	3.643273	1.980613
H	-0.517316	2.393523	1.560773
H	0.258693	3.346942	0.278162

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	P3	2.089609
S1	C8	1.830121
S2	P3	1.923744
P3	O5	1.598989
P3	O6	1.605292
O4	C10	1.326257
O4	C16	1.433288
O5	C18	1.423605
O6	C19	1.421529
O7	C10	1.196488
C8	C10	1.519199
C8	H20	1.091237
C8	C9	1.507403
C9	C11	1.389119
C9	C12	1.392423
C11	H21	1.082230
C11	C13	1.387772
C12	H22	1.082353
C12	C14	1.384800
C13	C15	1.385838
C13	H23	1.081869
C14	C15	1.389323
C14	H24	1.082166
C15	H25	1.082023
C16	C17	1.513345
C16	H26	1.090791
C16	H27	1.088960
C17	H28	1.089660
C17	H30	1.090272
C17	H29	1.088579
C18	H32	1.090403
C18	H33	1.091401
C18	H31	1.086932
C19	H34	1.088265
C19	H35	1.089429
C19	H36	1.090303

Total SCF energy

	Value	Units
Total Energy	-1906.34895500	Eh
Nuclear Repulsion	2025.56182764	Eh
Electronic Energy	-3931.91078264	Eh
One Electron Energy	-6651.12241672	Eh
Two Electron Energy	2719.21163408	Eh
Potential Energy	-3807.37056513	Eh
Kinetic Energy	1901.02161013	Eh
Virial Ratio	2.00280236
Dispersion correction	-0.019803740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.39853	11.12373	-0.27481
y	-2.86922	3.00783	0.13861
z	8.00462	-6.58555	1.41907
μ [Debye]			3.69085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.348955	Eh
Final Single Point Energy	-1906.36875874
Nuclear Repulsion	2025.56182764	Eh
Dispersion correction	-0.019803740	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License