Phosalone_CONF492_water

Title:	Phosalone_CONF492_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381250
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_CONF492_water
Cl	5.226186	-0.479947	-1.409393
S	-2.269960	0.797497	0.934145
S	-3.706611	-1.002699	-1.375962
P	-2.137893	-0.903312	-0.270374
O	1.678052	2.771546	0.400636
O	-1.829218	-2.118069	0.719864
O	-0.716816	-0.878335	-0.987383
O	-0.213785	3.465449	1.418680
N	0.408669	1.239768	1.354535
C	1.473171	0.568079	0.768966
C	-0.760195	0.690957	1.969807
C	2.257862	1.550497	0.190112
C	0.528558	2.574830	1.101919
C	1.841393	-0.758710	0.701858
C	3.420669	1.288243	-0.489342
C	3.013180	-1.061263	0.015722
C	3.776710	-0.055175	-0.562850
C	-2.802029	-2.517229	1.713381
C	-0.510031	-0.339039	-2.309147
C	-3.525230	-3.767583	1.283348
C	-0.695500	1.156148	-2.389123
H	-0.567094	-0.336099	2.268935
H	-0.998300	1.249887	2.873300
H	1.247158	-1.544516	1.146815
H	4.015542	2.072426	-0.936578
H	3.327381	-2.092588	-0.065488
H	-2.237451	-2.680198	2.629827
H	-3.508522	-1.706562	1.906664
H	0.514549	-0.614494	-2.553340
H	-1.173191	-0.852031	-3.008032
H	-4.210236	-4.068698	2.076277
H	-4.110210	-3.600770	0.379394
H	-2.834066	-4.591656	1.108672
H	-0.438064	1.478830	-3.398523
H	-1.726564	1.456703	-2.202652
H	-0.044562	1.688741	-1.696442

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	1.731487
S2	P4	2.088315
S2	C11	1.833940
S3	P4	1.921738
P4	O7	1.591913
P4	O6	1.597337
O5	C12	1.368013
O5	C13	1.360820
O6	C18	1.446640
O7	C19	1.442449
O8	C13	1.201920
N9	C13	1.364030
N9	C10	1.388244
N9	C11	1.430383
C10	C14	1.378572
C10	C12	1.384181
C11	H22	1.087019
C11	H23	1.088759
C12	C15	1.372062
C14	C16	1.391189
C14	H24	1.081015
C15	H25	1.081128
C15	C17	1.391740
C16	C17	1.389222
C16	H26	1.081179
C18	C20	1.507094
C18	H27	1.088660
C18	H28	1.092553
C19	H29	1.088701
C19	C21	1.508767
C19	H30	1.091505
C20	H31	1.090248
C20	H33	1.089640
C20	H32	1.089569
C21	H35	1.090045
C21	H36	1.089579
C21	H34	1.090544

Solvation input


CPCM Dielectric	-0.03746125Eh
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	-2420.15535111	Eh
Nuclear Repulsion	2469.72833545	Eh
Electronic Energy	-4889.88368655	Eh
One Electron Energy	-8244.15218041	Eh
Two Electron Energy	3354.26849386	Eh
Potential Energy	-4834.10927723	Eh
Kinetic Energy	2413.95392613	Eh
Virial Ratio	2.00256899
Dispersion correction	-0.022685913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87963	17.98591	1.10629
y	-11.60453	9.53799	-2.06654
z	2.80835	-1.47976	1.32859
μ [Debye]			6.84853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15535111	Eh
Final Single Point Energy	-2420.17803702
CPCM Dielectric	-0.03746125	Eh
Nuclear Repulsion	2469.72833545	Eh
Dispersion correction	-0.022685913	Eh

Report data

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