Phenthoate_CONF249_water

Title:	Phenthoate_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381503
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_water
S	0.132782	1.233625	0.857045
S	3.369858	1.658876	1.304231
P	2.055748	0.734925	0.251618
O	-0.610732	-1.961095	-1.065920
O	2.004877	1.031212	-1.317808
O	2.138687	-0.868952	0.249699
O	-0.788350	-1.747565	1.151862
C	-0.908321	0.209691	-0.256227
C	-2.343344	0.630943	-0.052552
C	-0.748067	-1.270587	0.045174
C	-2.957403	0.545439	1.195669
C	-3.068281	1.106795	-1.140144
C	-4.281888	0.926950	1.345726
C	-4.395223	1.484400	-0.987302
C	-5.004998	1.393954	0.255520
C	-0.467137	-3.393655	-0.964005
C	-0.346741	-3.941979	-2.361606
C	3.158871	0.771711	-2.134597
C	2.471346	-1.582061	1.447219
H	-0.618983	0.414275	-1.285846
H	-2.410733	0.184803	2.057476
H	-2.593908	1.181345	-2.110726
H	-4.750405	0.858326	2.318504
H	-4.949895	1.850871	-1.840918
H	-6.038870	1.689454	0.376440
H	0.422357	-3.622363	-0.373809
H	-1.336072	-3.809361	-0.451508
H	-0.232510	-5.024225	-2.306776
H	-1.235905	-3.731304	-2.955931
H	0.524877	-3.541334	-2.879196
H	4.058266	1.202099	-1.693421
H	2.971506	1.244163	-3.094589
H	3.298695	-0.298640	-2.278932
H	2.368803	-2.639958	1.216998
H	1.800455	-1.326486	2.268727
H	3.499029	-1.373220	1.744944

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	2.076786
S1	C8	1.836222
S2	P3	1.920564
P3	O6	1.606021
P3	O5	1.597959
O4	C16	1.443341
O4	C10	1.315368
O5	C18	1.437424
O6	C19	1.432913
O7	C10	1.205773
C8	C9	1.509380
C8	C10	1.519127
C8	H20	1.088892
C9	C12	1.390980
C9	C11	1.393713
C11	H21	1.082413
C11	C13	1.386481
C12	H22	1.082874
C12	C14	1.388064
C13	C15	1.389075
C13	H23	1.081903
C14	C15	1.387304
C14	H24	1.081953
C15	H25	1.082050
C16	H26	1.091713
C16	C17	1.506135
C16	H27	1.091106
C17	H28	1.089638
C17	H30	1.090015
C17	H29	1.090054
C18	H33	1.089052
C18	H32	1.086233
C18	H31	1.090313
C19	H34	1.087503
C19	H36	1.090132
C19	H35	1.091004

Solvation input


CPCM Dielectric	-0.03110795Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.36395627	Eh
Nuclear Repulsion	2003.43413774	Eh
Electronic Energy	-3909.79809401	Eh
One Electron Energy	-6607.66188209	Eh
Two Electron Energy	2697.86378808	Eh
Potential Energy	-3807.29737574	Eh
Kinetic Energy	1900.93341947	Eh
Virial Ratio	2.00285677
Dispersion correction	-0.017991529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.22041	5.54528	-0.67512
y	-16.70747	14.80841	-1.89905
z	-11.20590	8.97770	-2.22820
μ [Debye]			7.63685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36395627	Eh
Final Single Point Energy	-1906.3819478
CPCM Dielectric	-0.03110795	Eh
Nuclear Repulsion	2003.43413774	Eh
Dispersion correction	-0.017991529	Eh

Report data

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