Phosalone_CONF19_water

Title:	Phosalone_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381304
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_CONF19_water
Cl	5.293593	-1.646073	-0.335108
S	-0.939106	1.187244	1.884084
S	-2.890905	-1.470263	2.024951
P	-1.880963	-0.348996	0.838007
O	1.054686	0.550366	-2.237713
O	-0.645885	-1.007191	0.069338
O	-2.678352	0.333712	-0.369748
O	-0.831837	1.775646	-2.297556
N	0.513700	1.658592	-0.406311
C	1.678437	0.959937	-0.125937
C	-0.328841	2.299273	0.553514
C	1.997482	0.279137	-1.287207
C	0.124653	1.378248	-1.689277
C	2.469276	0.854419	0.997165
C	3.095122	-0.532884	-1.410201
C	3.592300	0.035332	0.908381
C	3.888427	-0.636738	-0.269962
C	-0.684662	-2.342469	-0.479957
C	-4.062367	0.730112	-0.267076
C	-1.520523	-2.436553	-1.732108
C	-4.265535	1.941645	0.609049
H	0.221412	3.073424	1.087860
H	-1.164397	2.772422	0.044441
H	2.245108	1.377690	1.915878
H	3.323774	-1.056447	-2.327957
H	4.236267	-0.074464	1.769529
H	0.357789	-2.577586	-0.687090
H	-1.039857	-3.033398	0.286997
H	-4.362418	0.936698	-1.292431
H	-4.650202	-0.116554	0.091952
H	-1.205726	-1.707784	-2.479077
H	-1.393268	-3.431092	-2.160274
H	-2.583495	-2.300814	-1.532792
H	-4.054468	1.732942	1.657616
H	-3.648352	2.780371	0.286414
H	-5.309268	2.248765	0.539627

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	1.731327
S2	P4	2.083604
S2	C11	1.838328
S3	P4	1.919911
P4	O7	1.600185
P4	O6	1.596712
O5	C12	1.365976
O5	C13	1.360563
O6	C18	1.444367
O7	C19	1.443320
O8	C13	1.201167
N9	C11	1.428850
N9	C13	1.369654
N9	C10	1.386846
C10	C12	1.383411
C10	C14	1.377650
C11	H22	1.089777
C11	H23	1.086821
C12	C15	1.370883
C14	H24	1.080786
C14	C16	1.392828
C15	C17	1.392933
C15	H25	1.081053
C16	C17	1.388475
C16	H26	1.080891
C18	H27	1.088526
C18	C20	1.508442
C18	H28	1.091680
C19	H29	1.088146
C19	C21	1.508869
C19	H30	1.091464
C20	H32	1.090242
C20	H33	1.089982
C20	H31	1.090029
C21	H36	1.090193
C21	H34	1.089770
C21	H35	1.090169

Solvation input


CPCM Dielectric	-0.03445447Eh
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	-2420.15371659	Eh
Nuclear Repulsion	2512.96604732	Eh
Electronic Energy	-4933.11976391	Eh
One Electron Energy	-8332.05895848	Eh
Two Electron Energy	3398.93919457	Eh
Potential Energy	-4834.12068610	Eh
Kinetic Energy	2413.96696951	Eh
Virial Ratio	2.00256290
Dispersion correction	-0.023301523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.75132	24.26637	0.51505
y	3.06999	-2.05698	1.01301
z	-3.21360	3.41851	0.20491
μ [Debye]			2.93515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15371659	Eh
Final Single Point Energy	-2420.17701811
CPCM Dielectric	-0.03445447	Eh
Nuclear Repulsion	2512.96604732	Eh
Dispersion correction	-0.023301523	Eh

Report data

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