Phosalone_CONF180_water

Title:	Phosalone_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381308
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_CONF180_water
Cl	4.703053	0.059872	2.244054
S	-2.057987	0.433226	-1.799147
S	-0.817840	-2.555694	-0.642827
P	-1.745772	-0.917737	-0.238919
O	1.179415	2.881963	-0.221310
O	-3.244401	-1.058240	0.299405
O	-1.079873	0.021867	0.865896
O	-0.485280	3.374079	-1.660962
N	0.530847	1.295149	-1.614181
C	1.523902	0.746411	-0.812551
C	-0.370256	0.596073	-2.481189
C	1.913929	1.759678	0.045982
C	0.313003	2.587466	-1.229286
C	2.129732	-0.490013	-0.765626
C	2.885936	1.608960	1.002502
C	3.118086	-0.679238	0.195129
C	3.475699	0.348628	1.057214
C	-4.185035	-2.008945	-0.246183
C	-0.327505	-0.512589	1.979217
C	-5.088111	-2.479797	0.863089
C	-1.206523	-1.211028	2.986995
H	-0.493824	1.137141	-3.418151
H	0.037928	-0.384837	-2.713997
H	1.852914	-1.292589	-1.432950
H	3.170501	2.413519	1.666062
H	3.607929	-1.640095	0.266097
H	-4.750749	-1.512424	-1.035882
H	-3.647398	-2.849291	-0.689638
H	0.447671	-1.180954	1.600954
H	0.159992	0.355556	2.418851
H	-4.522644	-2.986382	1.645262
H	-5.644778	-1.655956	1.309047
H	-5.808958	-3.189275	0.457023
H	-0.598578	-1.489691	3.848021
H	-2.008309	-0.562858	3.339794
H	-1.645373	-2.125300	2.586268

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	1.731579
S2	C11	1.827604
S2	P4	2.087317
S3	P4	1.925384
P4	O6	1.598569
P4	O7	1.595899
O5	C12	1.367655
O5	C13	1.361401
O6	C18	1.444403
O7	C19	1.446093
O8	C13	1.200983
N9	C11	1.432619
N9	C13	1.365900
N9	C10	1.389202
C10	C12	1.384164
C10	C14	1.377671
C11	H23	1.087657
C11	H22	1.089000
C12	C15	1.372022
C14	C16	1.391294
C14	H24	1.079851
C15	C17	1.392570
C15	H25	1.081020
C16	C17	1.388375
C16	H26	1.080846
C18	H28	1.091736
C18	H27	1.090958
C18	C20	1.505899
C19	H29	1.091189
C19	H30	1.088397
C19	C21	1.508677
C20	H33	1.089894
C20	H31	1.090035
C20	H32	1.089711
C21	H34	1.090237
C21	H35	1.089703
C21	H36	1.090442

Solvation input


CPCM Dielectric	-0.03257581Eh
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	-2420.15364577	Eh
Nuclear Repulsion	2485.59009696	Eh
Electronic Energy	-4905.74374272	Eh
One Electron Energy	-8276.84698412	Eh
Two Electron Energy	3371.10324139	Eh
Potential Energy	-4834.12500625	Eh
Kinetic Energy	2413.97136048	Eh
Virial Ratio	2.00256104
Dispersion correction	-0.022435095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.33893	23.37979	0.04085
y	-14.81651	12.95711	-1.85939
z	6.46217	-6.39881	0.06337
μ [Debye]			4.73009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15364577	Eh
Final Single Point Energy	-2420.17608086
CPCM Dielectric	-0.03257581	Eh
Nuclear Repulsion	2485.59009696	Eh
Dispersion correction	-0.022435095	Eh

Report data

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