Phosalone_CONF129_water

Title:	Phosalone_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381327
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_CONF129_water
Cl	5.607789	-0.107945	1.179026
S	-1.017294	-1.382924	-1.430237
S	-2.971108	-2.317033	1.000291
P	-2.105988	-0.775871	0.246173
O	1.163615	2.305544	0.238049
O	-2.998266	0.455411	-0.234256
O	-1.119410	0.059693	1.183870
O	-0.858920	2.703123	-0.667259
N	0.471752	0.921215	-1.335444
C	1.708197	0.461392	-0.910619
C	-0.441398	0.198128	-2.162490
C	2.122767	1.345647	0.069407
C	0.132192	2.027691	-0.606263
C	2.491809	-0.611323	-1.275904
C	3.309956	1.222028	0.744316
C	3.703474	-0.768934	-0.608476
C	4.093347	0.130483	0.374881
C	-4.090470	0.269567	-1.162252
C	-0.477833	-0.512612	2.345366
C	-5.409946	0.352093	-0.439503
C	0.587557	-1.525693	2.008790
H	-1.285346	0.833271	-2.418166
H	0.045717	-0.093638	-3.092835
H	2.194811	-1.314106	-2.041818
H	3.612358	1.920453	1.512030
H	4.343454	-1.601834	-0.863574
H	-3.991154	1.065075	-1.899421
H	-3.990321	-0.681718	-1.690418
H	-0.050025	0.342841	2.864210
H	-1.241820	-0.949658	2.989878
H	-6.219932	0.304251	-1.167667
H	-5.535483	-0.473807	0.260163
H	-5.506734	1.291430	0.104890
H	0.178005	-2.411394	1.523390
H	1.366799	-1.107686	1.372847
H	1.057896	-1.849438	2.937881

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	1.731194
S2	C11	1.835096
S2	P4	2.089047
S3	P4	1.921538
P4	O7	1.597116
P4	O6	1.594687
O5	C13	1.361579
O5	C12	1.367412
O6	C18	1.445207
O7	C19	1.445070
O8	C13	1.200930
N9	C10	1.385897
N9	C13	1.367953
N9	C11	1.428532
C10	C12	1.383556
C10	C14	1.377751
C11	H23	1.089931
C11	H22	1.086750
C12	C15	1.371204
C14	C16	1.392276
C14	H24	1.081081
C15	H25	1.081032
C15	C17	1.393433
C16	H26	1.080912
C16	C17	1.388504
C18	C20	1.506716
C18	H27	1.089089
C18	H28	1.092672
C19	H30	1.090908
C19	H29	1.088126
C19	C21	1.508202
C20	H33	1.089993
C20	H31	1.090224
C20	H32	1.089680
C21	H35	1.089207
C21	H36	1.090523
C21	H34	1.089868

Solvation input


CPCM Dielectric	-0.03823606Eh
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	-2420.15581702	Eh
Nuclear Repulsion	2494.78291108	Eh
Electronic Energy	-4914.93872810	Eh
One Electron Energy	-8295.37779293	Eh
Two Electron Energy	3380.43906483	Eh
Potential Energy	-4834.11508179	Eh
Kinetic Energy	2413.95926477	Eh
Virial Ratio	2.00256697
Dispersion correction	-0.023262752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.61091	21.69649	1.08557
y	-2.79399	2.28568	-0.50831
z	-1.62099	-0.03611	-1.65710
μ [Debye]			5.19847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15581702	Eh
Final Single Point Energy	-2420.17907977
CPCM Dielectric	-0.03823606	Eh
Nuclear Repulsion	2494.78291108	Eh
Dispersion correction	-0.023262752	Eh

Report data

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