Phenthoate_CONF140_gas

Title:	Phenthoate_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381590
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_CONF140_gas
S	1.395983	-0.601092	0.719836
S	1.646846	1.548953	-1.925557
P	1.810829	1.303095	-0.023369
O	-1.292582	-2.796616	-0.988638
O	3.271824	1.527493	0.602564
O	0.933992	2.260033	0.903223
O	-0.129596	-3.011492	0.919018
C	-0.086453	-0.932118	-0.295377
C	-1.238282	-0.013183	0.027077
C	-0.483356	-2.372371	-0.030948
C	-1.685050	0.133206	1.336664
C	-1.866364	0.691972	-0.990878
C	-2.749895	0.971311	1.620102
C	-2.932483	1.533840	-0.705632
C	-3.377174	1.674187	0.599315
C	-1.872811	-4.099308	-0.855252
C	-3.068875	-4.091307	0.071312
C	4.411312	0.968076	-0.040040
C	0.307736	3.443436	0.421902
H	0.188917	-0.817028	-1.346809
H	-1.183956	-0.395255	2.138209
H	-1.510774	0.593894	-2.008263
H	-3.088752	1.080923	2.641797
H	-3.411255	2.082835	-1.505799
H	-4.206693	2.331967	0.823412
H	-2.169580	-4.369071	-1.867886
H	-1.119449	-4.814278	-0.520364
H	-3.812143	-3.362609	-0.250815
H	-3.538459	-5.075349	0.065117
H	-2.782494	-3.867050	1.097403
H	4.364539	-0.122685	-0.056085
H	5.278755	1.277377	0.537534
H	4.505373	1.333145	-1.063385
H	-0.495992	3.671047	1.117418
H	-0.110070	3.297616	-0.573863
H	1.015566	4.272767	0.396341

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	2.085756
S1	C8	1.826979
S2	P3	1.925008
P3	O6	1.594724
P3	O5	1.605196
O4	C16	1.432293
O4	C10	1.323632
O5	C18	1.422786
O6	C19	1.422782
O7	C10	1.198356
C8	C10	1.517163
C8	H20	1.092970
C8	C9	1.508353
C9	C11	1.391420
C9	C12	1.388511
C11	C13	1.384432
C11	H21	1.082978
C12	H22	1.082190
C12	C14	1.388062
C13	C15	1.389072
C13	H23	1.081989
C14	C15	1.385761
C14	H24	1.082075
C15	H25	1.082126
C16	H27	1.091277
C16	H26	1.089161
C16	C17	1.512995
C17	H30	1.088654
C17	H29	1.090361
C17	H28	1.089593
C18	H31	1.091881
C18	H32	1.087068
C18	H33	1.090577
C19	H34	1.086981
C19	H36	1.090627
C19	H35	1.089667

Total SCF energy

	Value	Units
Total Energy	-1906.34996023	Eh
Nuclear Repulsion	2033.08786601	Eh
Electronic Energy	-3939.43782624	Eh
One Electron Energy	-6666.41058367	Eh
Two Electron Energy	2726.97275743	Eh
Potential Energy	-3807.37623611	Eh
Kinetic Energy	1901.02627588	Eh
Virial Ratio	2.00280043
Dispersion correction	-0.019551649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.47144	12.68454	-0.78690
y	-4.41347	4.48314	0.06966
z	-0.14091	-0.03099	-0.17190
μ [Debye]			2.05494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34996023	Eh
Final Single Point Energy	-1906.36951188
Nuclear Repulsion	2033.08786601	Eh
Dispersion correction	-0.019551649	Eh

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