Phosalone_CONF56_water

Title:	Phosalone_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381247
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF56_water
Cl	4.857177	-2.244989	0.224343
S	-2.000867	1.291784	-0.588726
S	-1.833743	0.298843	2.670876
P	-2.131370	-0.235667	0.846662
O	2.137591	1.326215	-2.276801
O	-1.119859	-1.380895	0.401369
O	-3.560127	-0.834955	0.458275
O	0.471533	2.786875	-2.693516
N	0.705082	1.730925	-0.647348
C	1.585349	0.765202	-0.175766
C	-0.504493	2.191905	-0.042024
C	2.473157	0.535059	-1.212752
C	1.027562	2.034785	-1.938849
C	1.708752	0.088842	1.019255
C	3.498605	-0.372980	-1.145936
C	2.737267	-0.842891	1.121495
C	3.601710	-1.064873	0.057534
C	-1.217834	-2.087242	-0.857104
C	-4.777814	-0.520204	1.169049
C	0.156164	-2.562095	-1.248308
C	-5.310556	0.846825	0.825708
H	-0.422704	2.143668	1.042948
H	-0.670739	3.232885	-0.311206
H	1.034341	0.252606	1.848376
H	4.173416	-0.542288	-1.973125
H	2.856348	-1.398089	2.041234
H	-1.902368	-2.924979	-0.721742
H	-1.628020	-1.432796	-1.629889
H	-5.477075	-1.298716	0.869877
H	-4.601953	-0.618815	2.241320
H	0.077691	-3.152040	-2.161675
H	0.826481	-1.727221	-1.448391
H	0.600497	-3.195181	-0.480239
H	-6.276836	0.976601	1.314025
H	-4.654813	1.644146	1.175675
H	-5.460861	0.962629	-0.247574

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.731097
S2	C11	1.829819
S2	P4	2.100113
S3	P4	1.924068
P4	O7	1.597291
P4	O6	1.591536
O5	C12	1.367747
O5	C13	1.359576
O6	C18	1.446471
O7	C19	1.444655
O8	C13	1.201803
N9	C10	1.389201
N9	C13	1.365393
N9	C11	1.428983
C10	C14	1.378683
C10	C12	1.384380
C11	H23	1.087996
C11	H22	1.089119
C12	C15	1.371329
C14	H24	1.081245
C14	C16	1.391554
C15	C17	1.392008
C15	H25	1.080869
C16	C17	1.388723
C16	H26	1.080900
C18	H28	1.092588
C18	H27	1.090281
C18	C20	1.505456
C19	H30	1.091062
C19	H29	1.088371
C19	C21	1.506806
C20	H31	1.090152
C20	H32	1.089207
C20	H33	1.090027
C21	H35	1.090044
C21	H34	1.090409
C21	H36	1.089925

Solvation input


CPCM Dielectric	-0.03069108Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.15534035	Eh
Nuclear Repulsion	2460.02110829	Eh
Electronic Energy	-4880.17644865	Eh
One Electron Energy	-8225.26222274	Eh
Two Electron Energy	3345.08577409	Eh
Potential Energy	-4834.10932914	Eh
Kinetic Energy	2413.95398878	Eh
Virial Ratio	2.00256896
Dispersion correction	-0.022215935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.66468	23.53994	-1.12473
y	-3.41522	2.46736	-0.94785
z	0.32891	0.12953	0.45844
μ [Debye]			3.91603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15534035	Eh
Final Single Point Energy	-2420.17755629
CPCM Dielectric	-0.03069108	Eh
Nuclear Repulsion	2460.02110829	Eh
Dispersion correction	-0.022215935	Eh

Report data

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