Phenthoate_CONF102_gas

Title:	Phenthoate_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381594
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_CONF102_gas
S	1.285418	-0.360816	0.812377
S	1.675797	1.175212	-2.209550
P	1.821671	1.332718	-0.306887
O	-1.276750	-2.814428	-0.679244
O	3.286368	1.569519	0.312713
O	1.018388	2.580587	0.268817
O	-0.239633	-2.761886	1.309606
C	-0.230651	-0.815127	-0.105163
C	-1.381344	0.102741	0.216086
C	-0.560130	-2.245058	0.275844
C	-1.924067	0.906725	-0.776990
C	-1.896305	0.170231	1.508540
C	-2.972639	1.767672	-0.484303
C	-2.944844	1.026551	1.797571
C	-3.486385	1.828100	0.800635
C	-1.738800	-4.154579	-0.469881
C	-0.672010	-5.180948	-0.785736
C	4.389113	0.792517	-0.138757
C	0.902430	2.865206	1.658299
H	-0.001860	-0.764898	-1.172565
H	-1.512838	0.873888	-1.777696
H	-1.469370	-0.443694	2.292510
H	-3.383591	2.395118	-1.263948
H	-3.340938	1.069896	2.803673
H	-4.304001	2.499328	1.028263
H	-2.103337	-4.270112	0.552115
H	-2.586322	-4.257470	-1.146050
H	-1.100989	-6.181011	-0.715704
H	-0.288423	-5.054246	-1.797811
H	0.160022	-5.126176	-0.086185
H	5.272378	1.179040	0.363560
H	4.514745	0.882403	-1.218219
H	4.264068	-0.261055	0.118605
H	0.167932	3.661114	1.749881
H	1.853500	3.201273	2.072182
H	0.550817	1.995135	2.214586

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	C8	1.829411
S1	P3	2.099613
S2	P3	1.914736
P3	O5	1.607892
P3	O6	1.591815
O4	C16	1.432944
O4	C10	1.322845
O5	C18	1.422534
O6	C19	1.423065
O7	C10	1.199372
C8	H20	1.092802
C8	C9	1.506578
C8	C10	1.516056
C9	C12	1.392902
C9	C11	1.388214
C11	H21	1.082405
C11	C13	1.387948
C12	C14	1.384289
C12	H22	1.083414
C13	C15	1.385154
C13	H23	1.081858
C14	C15	1.389111
C14	H24	1.082132
C15	H25	1.082062
C16	H26	1.091197
C16	H27	1.089075
C16	C17	1.513684
C17	H29	1.089719
C17	H28	1.090437
C17	H30	1.088416
C18	H32	1.090459
C18	H33	1.091735
C18	H31	1.087143
C19	H36	1.090922
C19	H35	1.090309
C19	H34	1.086897

Total SCF energy

	Value	Units
Total Energy	-1906.35078076	Eh
Nuclear Repulsion	2016.90978648	Eh
Electronic Energy	-3923.26056725	Eh
One Electron Energy	-6633.95425960	Eh
Two Electron Energy	2710.69369235	Eh
Potential Energy	-3807.36722662	Eh
Kinetic Energy	1901.01644586	Eh
Virial Ratio	2.00280604
Dispersion correction	-0.018687315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76449	6.36399	-0.40050
y	-9.33508	9.03450	-0.30058
z	3.57823	-2.99933	0.57890
μ [Debye]			1.94554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35078076	Eh
Final Single Point Energy	-1906.36946808
Nuclear Repulsion	2016.90978648	Eh
Dispersion correction	-0.018687315	Eh

Report data

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