Phenthoate_CONF149_water

Title:	Phenthoate_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381514
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_CONF149_water
S	1.323648	-0.565761	0.764901
S	1.614849	1.415064	-2.006857
P	1.830929	1.269447	-0.101554
O	-0.689567	-3.093096	-0.797864
O	3.310243	1.439076	0.487783
O	1.039069	2.324055	0.796614
O	-0.891311	-2.615408	1.381643
C	-0.237464	-0.885163	-0.151144
C	-1.325817	0.108946	0.159751
C	-0.646955	-2.293379	0.245809
C	-2.037080	0.667974	-0.896452
C	-1.642256	0.476606	1.465228
C	-3.055661	1.580978	-0.654400
C	-2.656377	1.390072	1.705215
C	-3.365881	1.945414	0.646715
C	-1.069478	-4.472375	-0.600515
C	-2.568789	-4.643500	-0.564848
C	4.429645	0.837115	-0.174413
C	0.379250	3.466661	0.236697
H	-0.004908	-0.856881	-1.216071
H	-1.792118	0.392620	-1.914589
H	-1.087529	0.067639	2.299546
H	-3.599360	2.011104	-1.485163
H	-2.891649	1.673311	2.722762
H	-4.153860	2.661898	0.838297
H	-0.641510	-4.991538	-1.455315
H	-0.596541	-4.861931	0.301058
H	-3.035153	-4.259266	-1.471644
H	-2.796106	-5.707847	-0.499937
H	-3.022430	-4.154798	0.296437
H	4.571839	1.267300	-1.164744
H	4.310421	-0.243133	-0.262960
H	5.300877	1.048297	0.438779
H	1.095757	4.158973	-0.201246
H	-0.131737	3.952832	1.062500
H	-0.350320	3.171915	-0.514840

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	1.837995
S1	P3	2.091905
S2	P3	1.923038
P3	O6	1.595602
P3	O5	1.601394
O4	C10	1.315529
O4	C16	1.444192
O5	C18	1.433151
O6	C19	1.433324
O7	C10	1.205625
C8	C10	1.519318
C8	H20	1.090391
C8	C9	1.506460
C9	C11	1.390673
C9	C12	1.392687
C11	H21	1.082788
C11	C13	1.389127
C12	C14	1.385805
C12	H22	1.082156
C13	H23	1.082028
C13	C15	1.386344
C14	H24	1.082118
C14	C15	1.390044
C15	H25	1.082111
C16	C17	1.509467
C16	H26	1.087828
C16	H27	1.090072
C17	H29	1.090285
C17	H28	1.089684
C17	H30	1.089234
C18	H31	1.089052
C18	H32	1.090408
C18	H33	1.086116
C19	H35	1.086011
C19	H34	1.088335
C19	H36	1.088097

Solvation input


CPCM Dielectric	-0.02808188Eh
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	-1906.35853972	Eh
Nuclear Repulsion	2018.40984964	Eh
Electronic Energy	-3924.76838936	Eh
One Electron Energy	-6638.07756754	Eh
Two Electron Energy	2713.30917818	Eh
Potential Energy	-3807.32529766	Eh
Kinetic Energy	1900.96675794	Eh
Virial Ratio	2.00283634
Dispersion correction	-0.019117089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.92714	10.61805	-0.30909
y	-5.98436	5.93400	-0.05036
z	-2.01543	1.22641	-0.78902
μ [Debye]			2.15771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35853972	Eh
Final Single Point Energy	-1906.37765681
CPCM Dielectric	-0.02808188	Eh
Nuclear Repulsion	2018.40984964	Eh
Dispersion correction	-0.019117089	Eh

Report data

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