Phenthoate_CONF251_gas

Title:	Phenthoate_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381574
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_CONF251_gas
S	0.488860	-0.484358	0.958300
S	3.410513	0.884255	1.445809
P	1.979135	0.758808	0.188119
O	-0.493918	-2.661370	-1.111469
O	1.241226	2.091036	-0.293532
O	2.297194	0.201251	-1.281098
O	-2.335247	-2.198715	0.082704
C	-0.752031	-0.446789	-0.415883
C	-1.778580	0.627466	-0.232183
C	-1.316326	-1.857921	-0.444458
C	-1.945579	1.577414	-1.232429
C	-2.552305	0.717009	0.921868
C	-2.873577	2.599486	-1.091316
C	-3.477279	1.737467	1.063690
C	-3.641951	2.681339	0.058214
C	-0.764906	-4.067283	-1.089187
C	-0.279669	-4.711600	0.192325
C	0.711717	2.989596	0.677215
C	3.030973	-1.011432	-1.411486
H	-0.200263	-0.283599	-1.343244
H	-1.338844	1.525831	-2.128242
H	-2.427674	-0.005528	1.716874
H	-2.991086	3.331234	-1.879650
H	-4.074072	1.797558	1.964151
H	-4.365307	3.477699	0.174069
H	-1.829580	-4.249328	-1.242448
H	-0.226149	-4.463442	-1.949074
H	-0.409460	-5.792139	0.127684
H	0.778187	-4.511047	0.361049
H	-0.841078	-4.362127	1.057189
H	1.496186	3.348313	1.344749
H	-0.078988	2.517086	1.262977
H	0.288034	3.825090	0.126656
H	2.451386	-1.859968	-1.042703
H	3.977583	-0.959500	-0.871689
H	3.226591	-1.145515	-2.472300

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	2.087956
S1	C8	1.851918
S2	P3	1.909546
P3	O6	1.603318
P3	O5	1.597288
O4	C16	1.431965
O4	C10	1.329206
O5	C18	1.424830
O6	C19	1.423388
O7	C10	1.196762
C8	C9	1.497188
C8	C10	1.520046
C8	H20	1.091365
C9	C12	1.392301
C9	C11	1.389526
C11	H21	1.083175
C11	C13	1.387705
C12	C14	1.384567
C12	H22	1.081493
C13	C15	1.385106
C13	H23	1.082005
C14	C15	1.388882
C14	H24	1.081944
C15	H25	1.082061
C16	H26	1.090945
C16	H27	1.089315
C16	C17	1.514223
C17	H28	1.090224
C17	H29	1.089839
C17	H30	1.088715
C18	H31	1.090720
C18	H32	1.091603
C18	H33	1.086588
C19	H35	1.090939
C19	H36	1.087001
C19	H34	1.091758

Total SCF energy

	Value	Units
Total Energy	-1906.35130199	Eh
Nuclear Repulsion	2023.48403967	Eh
Electronic Energy	-3929.83534166	Eh
One Electron Energy	-6646.62507573	Eh
Two Electron Energy	2716.78973407	Eh
Potential Energy	-3807.35453634	Eh
Kinetic Energy	1901.00323434	Eh
Virial Ratio	2.00281329
Dispersion correction	-0.019739986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.17982	7.70597	-0.47385
y	-7.93174	7.55034	-0.38141
z	-4.78983	3.85295	-0.93687
μ [Debye]			2.83925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35130199	Eh
Final Single Point Energy	-1906.37104198
Nuclear Repulsion	2023.48403967	Eh
Dispersion correction	-0.019739986	Eh

Report data

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