Phenthoate_CONF274_water

Title:	Phenthoate_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381496
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_CONF274_water
S	0.822893	-0.408919	0.944350
S	3.479315	1.399518	1.483528
P	2.180406	0.954745	0.143269
O	-1.778533	-2.408002	0.055402
O	1.323982	2.141224	-0.497046
O	2.699594	0.351457	-1.242184
O	0.018369	-2.717730	-1.239726
C	-0.432451	-0.520589	-0.411418
C	-1.626634	0.346538	-0.136573
C	-0.706824	-2.006158	-0.588150
C	-2.095138	1.177418	-1.147959
C	-2.266042	0.359417	1.101515
C	-3.192642	2.002360	-0.933107
C	-3.360340	1.180937	1.316007
C	-3.828112	2.005295	0.298803
C	-2.147839	-3.802735	-0.004008
C	-2.898471	-4.135604	-1.270836
C	0.672689	3.086554	0.360877
C	3.461220	-0.863082	-1.247382
H	0.048699	-0.203079	-1.337960
H	-1.599029	1.182943	-2.110922
H	-1.908295	-0.263288	1.911998
H	-3.544519	2.645581	-1.728922
H	-3.848035	1.181370	2.281911
H	-4.680403	2.649510	0.470574
H	-1.261304	-4.426283	0.117309
H	-2.782113	-3.947038	0.868151
H	-3.778165	-3.502981	-1.389345
H	-2.277162	-4.041112	-2.160362
H	-3.238760	-5.169769	-1.212794
H	-0.035814	2.594865	1.029987
H	0.132770	3.770801	-0.287930
H	1.402263	3.642650	0.949758
H	4.275373	-0.825063	-0.523293
H	3.876473	-0.966116	-2.245814
H	2.821401	-1.718858	-1.034056

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	1.851071
S1	P3	2.084263
S2	P3	1.918667
P3	O6	1.597809
P3	O5	1.597247
O4	C16	1.444021
O4	C10	1.313087
O5	C18	1.433131
O6	C19	1.433599
O7	C10	1.206976
C8	H20	1.091237
C8	C10	1.520996
C8	C9	1.501174
C9	C12	1.393510
C9	C11	1.390237
C11	H21	1.083260
C11	C13	1.389678
C12	C14	1.385060
C12	H22	1.082879
C13	C15	1.386158
C13	H23	1.082068
C14	C15	1.390353
C14	H24	1.082043
C15	H25	1.082090
C16	H26	1.090630
C16	H27	1.088020
C16	C17	1.509670
C17	H29	1.089133
C17	H28	1.090008
C17	H30	1.090258
C18	H33	1.090093
C18	H31	1.091532
C18	H32	1.086580
C19	H35	1.086240
C19	H36	1.089600
C19	H34	1.090227

Solvation input


CPCM Dielectric	-0.02946543Eh
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	-1906.36088401	Eh
Nuclear Repulsion	2006.32571330	Eh
Electronic Energy	-3912.68659731	Eh
One Electron Energy	-6612.98423812	Eh
Two Electron Energy	2700.29764081	Eh
Potential Energy	-3807.30309749	Eh
Kinetic Energy	1900.94221348	Eh
Virial Ratio	2.00285052
Dispersion correction	-0.019093639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.60545	15.08565	-2.51980
y	-7.75125	7.39361	-0.35764
z	-6.10987	5.66028	-0.44960
μ [Debye]			6.56918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36088401	Eh
Final Single Point Energy	-1906.37997765
CPCM Dielectric	-0.02946543	Eh
Nuclear Repulsion	2006.3257133	Eh
Dispersion correction	-0.019093639	Eh

Report data

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