Phosalone_CONF44_water

Title:	Phosalone_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381267
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_CONF44_water
Cl	4.767222	-2.251327	0.162489
S	-2.023856	1.829429	-0.250133
S	-1.529378	-0.318984	2.370827
P	-1.958742	-0.114179	0.504200
O	1.758889	1.103391	-2.312322
O	-0.965977	-0.811753	-0.536179
O	-3.394185	-0.641207	0.031773
O	0.158575	2.662986	-2.618644
N	0.699137	1.845477	-0.523155
C	1.597026	0.880684	-0.085904
C	-0.368876	2.441479	0.221971
C	2.252071	0.439085	-1.223000
C	0.789534	1.955887	-1.880540
C	1.920802	0.377519	1.155215
C	3.233390	-0.518863	-1.206870
C	2.911804	-0.598409	1.207956
C	3.543673	-1.031354	0.049821
C	-0.303098	-2.062271	-0.233100
C	-4.531277	-0.721921	0.919100
C	-1.249022	-3.237706	-0.244115
C	-5.151938	0.627207	1.178258
H	-0.198375	2.285520	1.284733
H	-0.404206	3.515303	0.044311
H	1.428578	0.708374	2.058229
H	3.728413	-0.851171	-2.108465
H	3.186603	-1.019694	2.164610
H	0.455609	-2.162119	-1.007189
H	0.203393	-1.975376	0.729474
H	-5.230432	-1.382390	0.410200
H	-4.228122	-1.202726	1.850016
H	-1.966824	-3.197983	0.575704
H	-1.793797	-3.309203	-1.184943
H	-0.668326	-4.152560	-0.124315
H	-4.485677	1.283747	1.738109
H	-5.436680	1.123744	0.251038
H	-6.054488	0.489969	1.774223

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	1.731502
S2	P4	2.085874
S2	C11	1.826594
S3	P4	1.926290
P4	O7	1.600451
P4	O6	1.598305
O5	C12	1.367901
O5	C13	1.361189
O6	C18	1.447432
O7	C19	1.444591
O8	C13	1.201206
N9	C10	1.388603
N9	C13	1.364865
N9	C11	1.432160
C10	C14	1.377818
C10	C12	1.384587
C11	H23	1.088995
C11	H22	1.087592
C12	C15	1.371463
C14	H24	1.080363
C14	C16	1.391870
C15	C17	1.392191
C15	H25	1.080902
C16	H26	1.080825
C16	C17	1.388516
C18	H27	1.088494
C18	H28	1.091161
C18	C20	1.508821
C19	H30	1.090725
C19	H29	1.088125
C19	C21	1.507491
C20	H32	1.089518
C20	H33	1.090192
C20	H31	1.090376
C21	H34	1.090129
C21	H36	1.090232
C21	H35	1.089662

Solvation input


CPCM Dielectric	-0.03270823Eh
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	-2420.15342458	Eh
Nuclear Repulsion	2495.26572427	Eh
Electronic Energy	-4915.41914885	Eh
One Electron Energy	-8296.18864629	Eh
Two Electron Energy	3380.76949744	Eh
Potential Energy	-4834.12635078	Eh
Kinetic Energy	2413.97292620	Eh
Virial Ratio	2.00256030
Dispersion correction	-0.022845374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.69209	24.36368	-0.32841
y	-6.13300	5.29395	-0.83905
z	7.05834	-5.33744	1.72090
μ [Debye]			4.93747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15342458	Eh
Final Single Point Energy	-2420.17626995
CPCM Dielectric	-0.03270823	Eh
Nuclear Repulsion	2495.26572427	Eh
Dispersion correction	-0.022845374	Eh

Report data

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