Phosalone_CONF423_water

Title:	Phosalone_CONF423_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381271
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_CONF423_water
Cl	4.626342	-0.435178	-1.981251
S	-2.342671	0.443578	1.750983
S	-3.846130	-0.718717	-0.942921
P	-2.133931	-0.478607	-0.100499
O	1.282598	2.588320	0.492602
O	-1.244404	-1.794278	0.094296
O	-1.091044	0.501711	-0.809662
O	-0.411183	3.166483	1.864536
N	0.365337	0.991840	1.711871
C	1.337160	0.389029	0.923815
C	-0.655285	0.339738	2.472742
C	1.901435	1.410364	0.179506
C	0.319629	2.324902	1.417336
C	1.789481	-0.906289	0.798269
C	2.912866	1.217872	-0.727068
C	2.814499	-1.138719	-0.114159
C	3.354662	-0.096280	-0.855834
C	-1.809807	-3.098518	0.334820
C	-0.533756	0.174389	-2.106139
C	-2.411738	-3.230546	1.711485
C	-0.337939	1.451153	-2.879358
H	-0.379146	-0.699647	2.626441
H	-0.757657	0.804333	3.452696
H	1.377730	-1.720902	1.376846
H	3.332790	2.031471	-1.301897
H	3.191089	-2.143930	-0.240818
H	-2.546774	-3.317218	-0.439662
H	-0.974718	-3.784802	0.208903
H	0.412608	-0.343160	-1.944536
H	-1.202790	-0.500242	-2.645535
H	-1.695105	-2.970198	2.490436
H	-3.301695	-2.613702	1.832074
H	-2.708964	-4.268187	1.863774
H	0.121272	1.218263	-3.839760
H	-1.287517	1.949162	-3.072940
H	0.320470	2.144114	-2.355426

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	1.731642
S2	C11	1.838203
S2	P4	2.078938
S3	P4	1.923266
P4	O7	1.597357
P4	O6	1.600060
O5	C12	1.366956
O5	C13	1.360820
O6	C18	1.441726
O7	C19	1.448642
O8	C13	1.200972
N9	C13	1.365977
N9	C10	1.388832
N9	C11	1.430325
C10	C14	1.377754
C10	C12	1.384026
C11	H22	1.086369
C11	H23	1.089329
C12	C15	1.371832
C14	C16	1.391837
C14	H24	1.080687
C15	H25	1.081068
C15	C17	1.392394
C16	C17	1.388718
C16	H26	1.080885
C18	C20	1.508297
C18	H27	1.091225
C18	H28	1.088216
C19	H30	1.092557
C19	H29	1.090677
C19	C21	1.505436
C20	H31	1.090004
C20	H32	1.089524
C20	H33	1.090062
C21	H36	1.090047
C21	H34	1.089718
C21	H35	1.089580

Solvation input


CPCM Dielectric	-0.04058534Eh
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	-2420.15471237	Eh
Nuclear Repulsion	2525.19766016	Eh
Electronic Energy	-4945.35237253	Eh
One Electron Energy	-8355.37358927	Eh
Two Electron Energy	3410.02121674	Eh
Potential Energy	-4834.11092384	Eh
Kinetic Energy	2413.95621147	Eh
Virial Ratio	2.00256778
Dispersion correction	-0.024350076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.19897	11.25158	2.05262
y	-12.82156	9.68557	-3.13599
z	0.42057	0.22851	0.64908
μ [Debye]			9.66852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15471237	Eh
Final Single Point Energy	-2420.17906244
CPCM Dielectric	-0.04058534	Eh
Nuclear Repulsion	2525.19766016	Eh
Dispersion correction	-0.024350076	Eh

Report data

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