Phosalone_CONF64_water

Title:	Phosalone_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381245
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_CONF64_water
Cl	5.138587	-2.171902	-0.698574
S	-0.745136	0.950739	2.170573
S	-3.227330	-1.197957	2.020450
P	-2.132710	-0.025938	0.963303
O	1.137019	0.757361	-2.048781
O	-1.301976	-0.715678	-0.224977
O	-2.838114	1.178177	0.197598
O	-0.628766	2.134351	-1.819425
N	0.762557	1.591876	-0.040398
C	1.856820	0.748291	0.072029
C	0.044728	2.172603	1.047671
C	2.072243	0.240769	-1.196879
C	0.305757	1.560286	-1.330400
C	2.659082	0.379369	1.129486
C	3.064533	-0.657533	-1.492620
C	3.679078	-0.530591	0.864227
C	3.865806	-1.032675	-0.417061
C	-0.531566	-1.915940	0.000272
C	-4.107332	1.030826	-0.481471
C	-0.298597	-2.592725	-1.324407
C	-4.005860	0.216340	-1.746457
H	0.725397	2.727331	1.692868
H	-0.695254	2.870553	0.667799
H	2.517746	0.765760	2.128987
H	3.208647	-1.049257	-2.489701
H	4.327767	-0.847461	1.668744
H	0.411214	-1.644799	0.479626
H	-1.076081	-2.577716	0.676842
H	-4.831939	0.599376	0.211266
H	-4.414648	2.051058	-0.698694
H	0.226002	-1.947387	-2.028189
H	0.316097	-3.478225	-1.162627
H	-1.236533	-2.913210	-1.777709
H	-3.233392	0.602982	-2.410305
H	-3.806324	-0.836374	-1.547796
H	-4.958411	0.275149	-2.272199

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	1.731202
S2	C11	1.837864
S2	P4	2.082489
S3	P4	1.920776
P4	O6	1.605575
P4	O7	1.591789
O5	C12	1.366473
O5	C13	1.360793
O6	C18	1.443917
O7	C19	1.446984
O8	C13	1.200845
N9	C11	1.427031
N9	C10	1.386249
N9	C13	1.368857
C10	C14	1.377659
C10	C12	1.383515
C11	H22	1.089639
C11	H23	1.085822
C12	C15	1.370784
C14	C16	1.392401
C14	H24	1.080868
C15	H25	1.080920
C15	C17	1.392694
C16	C17	1.388760
C16	H26	1.080949
C18	H28	1.091875
C18	C20	1.505685
C18	H27	1.091848
C19	H30	1.087429
C19	H29	1.091370
C19	C21	1.507937
C20	H33	1.089916
C20	H31	1.089484
C20	H32	1.090015
C21	H36	1.089595
C21	H35	1.089719
C21	H34	1.089446

Solvation input


CPCM Dielectric	-0.03514675Eh
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	-2420.15658401	Eh
Nuclear Repulsion	2504.38738353	Eh
Electronic Energy	-4924.54396754	Eh
One Electron Energy	-8314.47101803	Eh
Two Electron Energy	3389.92705049	Eh
Potential Energy	-4834.11870530	Eh
Kinetic Energy	2413.96212129	Eh
Virial Ratio	2.00256610
Dispersion correction	-0.023691970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.70436	19.18146	1.47709
y	-1.42714	1.81466	0.38752
z	-6.89551	7.14423	0.24871
μ [Debye]			3.93268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15658401	Eh
Final Single Point Energy	-2420.18027598
CPCM Dielectric	-0.03514675	Eh
Nuclear Repulsion	2504.38738353	Eh
Dispersion correction	-0.023691970	Eh

Report data

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