Phosalone_CONF451_water

Title:	Phosalone_CONF451_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381262
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_CONF451_water
Cl	4.489852	-1.500572	-1.624360
S	-2.261685	1.232051	1.692686
S	-3.941274	-0.643044	-0.444832
P	-2.178145	-0.126234	0.119734
O	1.341308	2.418878	-0.543351
O	-1.181335	-1.284670	0.579093
O	-1.268636	0.650798	-0.938362
O	-0.236453	3.609773	0.542344
N	0.458462	1.526081	1.273496
C	1.369655	0.605026	0.773612
C	-0.523036	1.296119	2.288439
C	1.911669	1.190974	-0.356303
C	0.432319	2.616904	0.450515
C	1.791721	-0.636593	1.196374
C	2.872783	0.591835	-1.131131
C	2.762759	-1.275190	0.432251
C	3.283279	-0.667490	-0.703268
C	-1.584366	-2.453999	1.317055
C	-1.160971	0.246695	-2.322799
C	-0.762535	-3.622539	0.838064
C	-0.432822	-1.060355	-2.515649
H	-0.279467	0.376986	2.813406
H	-0.522560	2.105876	3.017137
H	1.393414	-1.110567	2.082627
H	3.278431	1.066174	-2.013634
H	3.113378	-2.252772	0.732504
H	-1.422081	-2.258497	2.377379
H	-2.649160	-2.640237	1.164339
H	-2.160786	0.208106	-2.759032
H	-0.619591	1.062384	-2.796698
H	0.304535	-3.453988	0.984294
H	-1.041397	-4.511340	1.403014
H	-0.941867	-3.826223	-0.217117
H	-1.007788	-1.915079	-2.161580
H	-0.262328	-1.202506	-3.583188
H	0.538831	-1.059209	-2.020960

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	1.731547
S2	P4	2.079927
S2	C11	1.839002
S3	P4	1.922096
P4	O7	1.597045
P4	O6	1.595812
O5	C13	1.361339
O5	C12	1.366765
O6	C18	1.440261
O7	C19	1.446222
O8	C13	1.200615
N9	C13	1.366703
N9	C10	1.388704
N9	C11	1.430500
C10	C14	1.377855
C10	C12	1.383410
C11	H22	1.086150
C11	H23	1.089361
C12	C15	1.372249
C14	C16	1.390901
C14	H24	1.081085
C15	H25	1.080907
C15	C17	1.391931
C16	H26	1.081088
C16	C17	1.389116
C18	C20	1.506760
C18	H27	1.090341
C18	H28	1.091693
C19	H30	1.087668
C19	H29	1.091521
C19	C21	1.508566
C20	H32	1.089449
C20	H33	1.089520
C20	H31	1.090152
C21	H34	1.089268
C21	H36	1.090334
C21	H35	1.090374

Solvation input


CPCM Dielectric	-0.04098396Eh
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	-2420.15329935	Eh
Nuclear Repulsion	2545.62386953	Eh
Electronic Energy	-4965.77716888	Eh
One Electron Energy	-8396.45313477	Eh
Two Electron Energy	3430.67596589	Eh
Potential Energy	-4834.12488878	Eh
Kinetic Energy	2413.97158944	Eh
Virial Ratio	2.00256080
Dispersion correction	-0.025122122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.89727	7.83665	1.93938
y	-16.39398	13.76816	-2.62582
z	1.10809	0.30318	1.41127
μ [Debye]			9.03959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15329935	Eh
Final Single Point Energy	-2420.17842147
CPCM Dielectric	-0.04098396	Eh
Nuclear Repulsion	2545.62386953	Eh
Dispersion correction	-0.025122122	Eh

Report data

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