Phosalone_CONF29_water

Title:	Phosalone_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381286
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_CONF29_water
Cl	5.708513	-1.133334	-0.084246
S	-0.881705	1.224137	1.584497
S	-2.815255	-1.359038	2.293851
P	-2.088720	-0.309356	0.856911
O	1.189271	-0.047661	-2.295319
O	-1.089282	-1.031606	-0.157222
O	-3.141521	0.358395	-0.149295
O	-0.839720	0.889993	-2.575118
N	0.522211	1.397113	-0.764354
C	1.766862	0.933955	-0.367396
C	-0.388564	2.124434	0.062352
C	2.167596	0.039501	-1.343502
C	0.163494	0.768949	-1.925767
C	2.573979	1.215278	0.713060
C	3.368454	-0.622761	-1.312417
C	3.799016	0.557534	0.778539
C	4.176180	-0.337778	-0.213333
C	-1.334491	-2.360935	-0.673637
C	-4.437327	0.822369	0.286847
C	-2.453106	-2.409322	-1.684008
C	-4.366477	2.042694	1.171713
H	0.082064	3.036776	0.427544
H	-1.262385	2.412580	-0.516051
H	2.289790	1.917402	1.484162
H	3.663897	-1.318763	-2.085360
H	4.459904	0.750603	1.611770
H	-0.388870	-2.651579	-1.126626
H	-1.528194	-3.034489	0.163388
H	-4.970990	1.044107	-0.635148
H	-4.956925	0.004517	0.788719
H	-2.479185	-3.407468	-2.121580
H	-3.428346	-2.225306	-1.233880
H	-2.296766	-1.695425	-2.492123
H	-5.381759	2.395939	1.354385
H	-3.915488	1.826956	2.140248
H	-3.810653	2.853437	0.700445

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	1.731363
S2	C11	1.835932
S2	P4	2.082755
S3	P4	1.922104
P4	O6	1.596555
P4	O7	1.602102
O5	C12	1.367725
O5	C13	1.362218
O6	C18	1.447041
O7	C19	1.443816
O8	C13	1.201144
N9	C11	1.428968
N9	C10	1.386091
N9	C13	1.368265
C10	C14	1.377667
C10	C12	1.383264
C11	H22	1.089598
C11	H23	1.086803
C12	C15	1.371721
C14	H24	1.080898
C14	C16	1.391988
C15	H25	1.081271
C15	C17	1.393421
C16	H26	1.080890
C16	C17	1.388397
C18	H28	1.091699
C18	C20	1.508141
C18	H27	1.088059
C19	H30	1.091210
C19	H29	1.088135
C19	C21	1.509040
C20	H33	1.089560
C20	H32	1.089757
C20	H31	1.090158
C21	H36	1.090109
C21	H35	1.089951
C21	H34	1.090389

Solvation input


CPCM Dielectric	-0.03479369Eh
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	-2420.15492547	Eh
Nuclear Repulsion	2470.54462784	Eh
Electronic Energy	-4890.69955330	Eh
One Electron Energy	-8247.40291605	Eh
Two Electron Energy	3356.70336274	Eh
Potential Energy	-4834.10915183	Eh
Kinetic Energy	2413.95422636	Eh
Virial Ratio	2.00256869
Dispersion correction	-0.021844742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.21223	28.34346	0.13124
y	3.49247	-2.00975	1.48272
z	-2.24768	2.30296	0.05528
μ [Debye]			3.78612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15492547	Eh
Final Single Point Energy	-2420.17677021
CPCM Dielectric	-0.03479369	Eh
Nuclear Repulsion	2470.54462784	Eh
Dispersion correction	-0.021844742	Eh

Report data

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