Phenthoate_CONF249_gas

Title:	Phenthoate_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381576
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_CONF249_gas
S	0.145099	1.209350	0.827295
S	3.409124	1.699873	1.130630
P	2.061123	0.708498	0.205554
O	-0.634371	-1.999211	-1.086251
O	1.953993	0.875498	-1.385354
O	2.166436	-0.897267	0.302296
O	-0.734867	-1.784655	1.136926
C	-0.899986	0.172221	-0.267945
C	-2.329879	0.605901	-0.059593
C	-0.733851	-1.306765	0.037369
C	-2.983130	0.396179	1.152085
C	-3.006003	1.238957	-1.096004
C	-4.297168	0.805209	1.311922
C	-4.321009	1.646760	-0.933709
C	-4.970317	1.428504	0.270913
C	-0.473315	-3.416040	-0.971954
C	-0.369488	-3.981336	-2.367718
C	3.123451	0.766275	-2.191635
C	2.440652	-1.498926	1.565372
H	-0.612740	0.368580	-1.299815
H	-2.466749	-0.087814	1.970239
H	-2.500709	1.415389	-2.037456
H	-4.797134	0.636308	2.256261
H	-4.836463	2.135781	-1.749497
H	-5.996549	1.745692	0.400409
H	0.426577	-3.633983	-0.392343
H	-1.322113	-3.843212	-0.433604
H	-0.240492	-5.062044	-2.314341
H	-1.268994	-3.780920	-2.948802
H	0.485120	-3.568522	-2.902746
H	3.933964	1.377741	-1.792506
H	2.856815	1.126404	-3.181981
H	3.455659	-0.269954	-2.263421
H	2.436908	-2.574313	1.407093
H	1.673576	-1.248768	2.298841
H	3.415551	-1.184043	1.938401

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	2.075708
S1	C8	1.835045
S2	P3	1.911988
P3	O6	1.612120
P3	O5	1.603232
O4	C16	1.430527
O4	C10	1.323593
O5	C18	1.424658
O6	C19	1.425675
O7	C10	1.198918
C8	C9	1.508669
C8	C10	1.519282
C8	H20	1.088955
C9	C12	1.389982
C9	C11	1.392438
C11	H21	1.081792
C11	C13	1.385478
C12	H22	1.082951
C12	C14	1.386320
C13	C15	1.387561
C13	H23	1.081790
C14	C15	1.385767
C14	H24	1.081825
C15	H25	1.081910
C16	H26	1.092362
C16	C17	1.509469
C16	H27	1.092133
C17	H28	1.089688
C17	H30	1.089507
C17	H29	1.089466
C18	H33	1.090544
C18	H32	1.087002
C18	H31	1.090929
C19	H34	1.086979
C19	H36	1.090289
C19	H35	1.090395

Total SCF energy

	Value	Units
Total Energy	-1906.35201206	Eh
Nuclear Repulsion	2005.72173435	Eh
Electronic Energy	-3912.07374640	Eh
One Electron Energy	-6611.40623214	Eh
Two Electron Energy	2699.33248573	Eh
Potential Energy	-3807.35803616	Eh
Kinetic Energy	1901.00602410	Eh
Virial Ratio	2.00281219
Dispersion correction	-0.017877412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47715	5.86091	-0.61624
y	-16.20426	14.93896	-1.26530
z	-10.56338	9.20640	-1.35698
μ [Debye]			4.96927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35201206	Eh
Final Single Point Energy	-1906.36988947
Nuclear Repulsion	2005.72173435	Eh
Dispersion correction	-0.017877412	Eh

Report data

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