Phenthoate_CONF194_gas

Title:	Phenthoate_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381581
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_CONF194_gas
S	0.689836	-0.570011	0.953913
S	1.655775	1.116497	-1.874274
P	1.861055	0.897132	0.024434
O	-0.739359	-2.943404	-0.899373
O	3.276298	0.399217	0.572995
O	1.680742	2.239117	0.886203
O	-2.020728	-2.395331	0.854974
C	-0.705744	-0.697795	-0.240681
C	-1.728199	0.383586	-0.057685
C	-1.252973	-2.100433	-0.015826
C	-2.353648	0.610335	1.166464
C	-2.042502	1.197602	-1.139445
C	-3.279836	1.631162	1.296369
C	-2.969897	2.222009	-1.007333
C	-3.591309	2.440493	0.210805
C	-1.035350	-4.336550	-0.746183
C	-0.159468	-4.983565	0.305206
C	4.459067	1.113219	0.219396
C	0.570599	3.103857	0.671788
H	-0.266229	-0.640204	-1.238485
H	-2.110061	-0.004403	2.021688
H	-1.545894	1.041019	-2.088503
H	-3.761795	1.797022	2.250841
H	-3.201290	2.849478	-1.857861
H	-4.314121	3.238662	0.317999
H	-2.093013	-4.474748	-0.517160
H	-0.841093	-4.765755	-1.728000
H	-0.371070	-4.597554	1.300916
H	-0.344560	-6.057976	0.320010
H	0.896951	-4.829081	0.088527
H	4.491946	2.087607	0.707553
H	4.528164	1.247351	-0.861164
H	5.298775	0.513492	0.560283
H	-0.351951	2.658192	1.047673
H	0.447019	3.335855	-0.386838
H	0.775725	4.018973	1.221885

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	2.094802
S1	C8	1.841474
S2	P3	1.922330
P3	O5	1.597420
P3	O6	1.605018
O4	C16	1.432457
O4	C10	1.324785
O5	C18	1.426104
O6	C19	1.423435
O7	C10	1.197792
C8	C9	1.499429
C8	C10	1.522305
C8	H20	1.091835
C9	C11	1.393249
C9	C12	1.389825
C11	C13	1.384481
C11	H21	1.081039
C12	H22	1.082520
C12	C14	1.388137
C13	C15	1.389418
C13	H23	1.082040
C14	C15	1.384828
C14	H24	1.081969
C15	H25	1.082137
C16	H27	1.088998
C16	H26	1.090963
C16	C17	1.513676
C17	H28	1.088677
C17	H29	1.090338
C17	H30	1.089420
C18	H31	1.090326
C18	H32	1.091043
C18	H33	1.086732
C19	H35	1.090772
C19	H36	1.087254
C19	H34	1.091332

Total SCF energy

	Value	Units
Total Energy	-1906.34972098	Eh
Nuclear Repulsion	2011.38063788	Eh
Electronic Energy	-3917.73035886	Eh
One Electron Energy	-6622.86281026	Eh
Two Electron Energy	2705.13245141	Eh
Potential Energy	-3807.35657242	Eh
Kinetic Energy	1901.00685144	Eh
Virial Ratio	2.00281055
Dispersion correction	-0.018926844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10116	4.32960	0.22844
y	-3.58599	3.83905	0.25306
z	0.97168	-0.94643	0.02525
μ [Debye]			0.86892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34972098	Eh
Final Single Point Energy	-1906.36864782
Nuclear Repulsion	2011.38063788	Eh
Dispersion correction	-0.018926844	Eh

Report data

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