Phosalone_CONF20_water

Title:	Phosalone_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381302
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_CONF20_water
Cl	5.301381	-1.608090	-0.310413
S	-0.902210	1.297260	1.808712
S	-2.813869	-1.364804	2.224566
P	-1.893403	-0.301067	0.915143
O	0.978946	0.346958	-2.290068
O	-0.702608	-0.993611	0.106204
O	-2.772447	0.316806	-0.270248
O	-0.939669	1.515887	-2.399499
N	0.471161	1.614839	-0.554593
C	1.655254	0.961919	-0.245505
C	-0.359201	2.313232	0.375304
C	1.952852	0.179592	-1.346849
C	0.046501	1.201826	-1.789729
C	2.479438	0.973837	0.858416
C	3.058434	-0.627504	-1.424869
C	3.611857	0.164558	0.814270
C	3.884532	-0.612870	-0.303330
C	-0.801701	-2.327877	-0.440869
C	-4.153847	0.700087	-0.102830
C	-1.703014	-2.406568	-1.647913
C	-4.325977	1.934563	0.747502
H	0.188636	3.139610	0.828182
H	-1.219594	2.725476	-0.144782
H	2.272989	1.578374	1.730143
H	3.268685	-1.233587	-2.294853
H	4.281158	0.145326	1.662786
H	0.222875	-2.586755	-0.701637
H	-1.131809	-3.010309	0.344736
H	-4.511953	0.873594	-1.115693
H	-4.709708	-0.142566	0.311663
H	-1.418740	-1.681659	-2.410600
H	-1.610537	-3.401842	-2.083366
H	-2.752088	-2.257913	-1.393494
H	-5.376638	2.225483	0.726610
H	-4.055383	1.760571	1.788695
H	-3.740591	2.772039	0.367513

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	1.731466
S2	P4	2.082205
S2	C11	1.838944
S3	P4	1.921818
P4	O7	1.599887
P4	O6	1.597496
O5	C12	1.366077
O5	C13	1.360365
O6	C18	1.445467
O7	C19	1.443329
O8	C13	1.201243
N9	C11	1.428972
N9	C13	1.369846
N9	C10	1.387053
C10	C12	1.383314
C10	C14	1.377702
C11	H22	1.090011
C11	H23	1.086605
C12	C15	1.371059
C14	H24	1.080738
C14	C16	1.392571
C15	C17	1.393019
C15	H25	1.080932
C16	C17	1.388444
C16	H26	1.080885
C18	H27	1.088473
C18	C20	1.508480
C18	H28	1.091723
C19	H29	1.088226
C19	C21	1.508849
C19	H30	1.091261
C20	H32	1.090294
C20	H33	1.089671
C20	H31	1.089952
C21	H34	1.090394
C21	H35	1.089760
C21	H36	1.090153

Solvation input


CPCM Dielectric	-0.03456731Eh
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	-2420.15407071	Eh
Nuclear Repulsion	2511.35947193	Eh
Electronic Energy	-4931.51354264	Eh
One Electron Energy	-8328.87214630	Eh
Two Electron Energy	3397.35860367	Eh
Potential Energy	-4834.11640126	Eh
Kinetic Energy	2413.96233055	Eh
Virial Ratio	2.00256497
Dispersion correction	-0.023316077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.58104	25.00930	0.42827
y	3.19324	-2.06853	1.12471
z	-2.98058	3.03905	0.05847
μ [Debye]			3.06263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15407071	Eh
Final Single Point Energy	-2420.17738679
CPCM Dielectric	-0.03456731	Eh
Nuclear Repulsion	2511.35947193	Eh
Dispersion correction	-0.023316077	Eh

Report data

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