Phosalone_CONF478_water

Title:	Phosalone_CONF478_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381256
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_CONF478_water
Cl	5.079401	-0.426538	-1.602699
S	-2.270723	0.747250	1.163002
S	-3.761954	-0.985193	-1.170076
P	-2.108713	-0.827210	-0.202269
O	1.624462	2.787711	0.440791
O	-1.598655	-2.087456	0.637028
O	-0.771587	-0.615839	-1.041320
O	-0.209849	3.459313	1.571465
N	0.421011	1.237292	1.450151
C	1.455081	0.579603	0.798978
C	-0.707232	0.664699	2.116190
C	2.196513	1.572048	0.181795
C	0.517654	2.575869	1.204163
C	1.828385	-0.743613	0.702710
C	3.319148	1.322964	-0.567043
C	2.961010	-1.032639	-0.050813
C	3.680254	-0.017131	-0.668705
C	-2.484061	-2.766000	1.556062
C	-0.728102	0.038426	-2.325091
C	-2.932882	-4.078299	0.967937
C	-0.981159	1.522755	-2.249321
H	-0.482727	-0.360091	2.400658
H	-0.914360	1.218210	3.031177
H	1.268020	-1.536896	1.176738
H	3.880817	2.113844	-1.043930
H	3.277625	-2.060803	-0.154787
H	-1.908897	-2.913789	2.468879
H	-3.340370	-2.134461	1.804524
H	0.276469	-0.162654	-2.693050
H	-1.437984	-0.446873	-2.996801
H	-3.546407	-4.607099	1.697614
H	-3.531028	-3.927799	0.069678
H	-2.083334	-4.714707	0.720757
H	-0.834457	1.948026	-3.242644
H	-2.000354	1.753231	-1.939795
H	-0.287051	2.019528	-1.572421

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	1.731350
S2	C11	1.832999
S2	P4	2.090248
S3	P4	1.922190
P4	O7	1.592668
P4	O6	1.597748
O5	C13	1.361116
O5	C12	1.368268
O6	C18	1.445334
O7	C19	1.441534
O8	C13	1.201934
N9	C11	1.429826
N9	C10	1.387761
N9	C13	1.364419
C10	C12	1.384046
C10	C14	1.378232
C11	H22	1.086977
C11	H23	1.089256
C12	C15	1.372265
C14	C16	1.390745
C14	H24	1.080745
C15	H25	1.080918
C15	C17	1.391613
C16	C17	1.389374
C16	H26	1.080822
C18	C20	1.506473
C18	H27	1.088986
C18	H28	1.092630
C19	C21	1.507651
C19	H30	1.091165
C19	H29	1.088572
C20	H31	1.090170
C20	H33	1.089883
C20	H32	1.089632
C21	H35	1.089809
C21	H34	1.090444
C21	H36	1.089386

Solvation input


CPCM Dielectric	-0.03738495Eh
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	-2420.15561340	Eh
Nuclear Repulsion	2474.94768631	Eh
Electronic Energy	-4895.10329970	Eh
One Electron Energy	-8254.75197915	Eh
Two Electron Energy	3359.64867944	Eh
Potential Energy	-4834.10806615	Eh
Kinetic Energy	2413.95245275	Eh
Virial Ratio	2.00256971
Dispersion correction	-0.022708239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.64250	16.82769	1.18519
y	-11.81871	9.69441	-2.12429
z	2.02779	-0.88500	1.14279
μ [Debye]			6.83136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1556134	Eh
Final Single Point Energy	-2420.17832164
CPCM Dielectric	-0.03738495	Eh
Nuclear Repulsion	2474.94768631	Eh
Dispersion correction	-0.022708239	Eh

Report data

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