Phenthoate_CONF129_gas

Title:	Phenthoate_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381592
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_CONF129_gas
S	1.088750	-0.819063	0.491951
S	1.807166	1.874127	-1.473614
P	1.804228	1.139000	0.302219
O	-0.975561	-2.762999	0.232721
O	3.226141	0.967567	1.020370
O	1.024443	1.952061	1.427463
O	-1.355456	-2.402741	-1.947216
C	-0.333331	-0.674630	-0.651879
C	-1.390701	0.281188	-0.156224
C	-0.936420	-2.048251	-0.883521
C	-1.879046	0.220856	1.145450
C	-1.898680	1.233966	-1.030528
C	-2.866747	1.098904	1.559912
C	-2.887905	2.113475	-0.614148
C	-3.375461	2.046528	0.681088
C	-1.565495	-4.067634	0.175134
C	-0.615547	-5.102745	-0.387189
C	4.320472	0.413518	0.299111
C	0.350018	3.185336	1.201952
H	0.049967	-0.326501	-1.612349
H	-1.471070	-0.500550	1.841110
H	-1.509968	1.294301	-2.038739
H	-3.240461	1.045704	2.574092
H	-3.273436	2.852522	-1.303917
H	-4.146524	2.731578	1.008315
H	-1.816877	-4.296560	1.209734
H	-2.492241	-4.031841	-0.399868
H	0.320513	-5.124078	0.170329
H	-1.071480	-6.090356	-0.310440
H	-0.394609	-4.920514	-1.437059
H	4.123014	-0.619439	0.005252
H	5.177442	0.435212	0.967552
H	4.540072	0.999159	-0.594159
H	-0.577825	3.152295	1.768008
H	0.119555	3.334501	0.147848
H	0.969352	4.009679	1.554013

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	1.830716
S1	P3	2.093303
S2	P3	1.921979
P3	O5	1.602176
P3	O6	1.592265
O4	C16	1.432973
O4	C10	1.326044
O5	C18	1.422935
O6	C19	1.423612
O7	C10	1.196955
C8	H20	1.091153
C8	C9	1.509070
C8	C10	1.517962
C9	C12	1.389329
C9	C11	1.391573
C11	H21	1.082042
C11	C13	1.385027
C12	H22	1.082232
C12	C14	1.387615
C13	C15	1.388925
C13	H23	1.082152
C14	C15	1.385579
C14	H24	1.081945
C15	H25	1.082086
C16	C17	1.513295
C16	H26	1.089035
C16	H27	1.091223
C17	H28	1.089720
C17	H30	1.088232
C17	H29	1.090477
C18	H32	1.087052
C18	H31	1.091945
C18	H33	1.090473
C19	H36	1.089524
C19	H34	1.087384
C19	H35	1.089265

Total SCF energy

	Value	Units
Total Energy	-1906.34840657	Eh
Nuclear Repulsion	2033.91734661	Eh
Electronic Energy	-3940.26575318	Eh
One Electron Energy	-6667.89185735	Eh
Two Electron Energy	2727.62610417	Eh
Potential Energy	-3807.38047430	Eh
Kinetic Energy	1901.03206773	Eh
Virial Ratio	2.00279655
Dispersion correction	-0.019698244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.89981	6.65646	-0.24336
y	-7.30051	7.06713	-0.23338
z	2.66314	-1.66007	1.00307
μ [Debye]			2.68979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34840657	Eh
Final Single Point Energy	-1906.36810481
Nuclear Repulsion	2033.91734661	Eh
Dispersion correction	-0.019698244	Eh

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