Phosalone_CONF447_water

Title:	Phosalone_CONF447_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381264
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_CONF447_water
Cl	4.591337	-1.380051	-1.477065
S	-2.290175	1.269599	1.496353
S	-3.833492	-0.699187	-0.645844
P	-2.109497	-0.220127	0.055288
O	1.401396	2.533636	-0.503558
O	-1.240215	-1.385362	0.720851
O	-1.053548	0.419819	-0.956541
O	-0.237898	3.706929	0.506073
N	0.441330	1.629361	1.268910
C	1.379567	0.714397	0.807385
C	-0.602240	1.381356	2.215766
C	1.968410	1.306936	-0.295930
C	0.444622	2.720749	0.446627
C	1.785836	-0.528695	1.240998
C	2.959686	0.712473	-1.034737
C	2.789581	-1.161580	0.514447
C	3.353749	-0.548838	-0.596654
C	-1.830257	-2.407400	1.552045
C	-0.862017	-0.063973	-2.305070
C	-1.911211	-3.706620	0.792097
C	-0.159627	-1.397003	-2.359900
H	-0.372556	0.475622	2.769878
H	-0.674771	2.200190	2.931168
H	1.353668	-1.007971	2.108142
H	3.400785	1.191435	-1.897447
H	3.128313	-2.140265	0.823830
H	-1.180200	-2.494972	2.421624
H	-2.816224	-2.095357	1.902744
H	-1.829949	-0.103737	-2.808677
H	-0.264486	0.708846	-2.784941
H	-0.929706	-4.020302	0.436747
H	-2.293628	-4.486328	1.451049
H	-2.584351	-3.626511	-0.061127
H	-0.780507	-2.210037	-1.984380
H	0.076321	-1.619969	-3.400743
H	0.776962	-1.381126	-1.801566

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	1.731376
S2	C11	1.838252
S2	P4	2.080528
S3	P4	1.921781
P4	O7	1.596357
P4	O6	1.598874
O5	C13	1.361352
O5	C12	1.367263
O6	C18	1.443466
O7	C19	1.445430
O8	C13	1.200799
N9	C13	1.366487
N9	C10	1.389407
N9	C11	1.430762
C10	C14	1.377807
C10	C12	1.383887
C11	H22	1.086347
C11	H23	1.089748
C12	C15	1.371805
C14	C16	1.391375
C14	H24	1.080932
C15	H25	1.080852
C15	C17	1.392159
C16	C17	1.388627
C16	H26	1.080871
C18	C20	1.507331
C18	H27	1.089225
C18	H28	1.092013
C19	H30	1.088379
C19	H29	1.091830
C19	C21	1.507756
C20	H32	1.090140
C20	H31	1.089964
C20	H33	1.089737
C21	H36	1.090499
C21	H35	1.090293
C21	H34	1.089739

Solvation input


CPCM Dielectric	-0.03971104Eh
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	-2420.15396999	Eh
Nuclear Repulsion	2534.39555003	Eh
Electronic Energy	-4954.54952002	Eh
One Electron Energy	-8374.06364000	Eh
Two Electron Energy	3419.51411998	Eh
Potential Energy	-4834.11268563	Eh
Kinetic Energy	2413.95871564	Eh
Virial Ratio	2.00256643
Dispersion correction	-0.024596549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.67018	10.41205	1.74187
y	-17.64229	15.04742	-2.59487
z	1.93130	-0.28943	1.64187
μ [Debye]			8.97337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15396999	Eh
Final Single Point Energy	-2420.17856654
CPCM Dielectric	-0.03971104	Eh
Nuclear Repulsion	2534.39555003	Eh
Dispersion correction	-0.024596549	Eh

Report data

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