Phosalone_CONF162_water

Title:	Phosalone_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381315
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_CONF162_water
Cl	4.900061	-2.125226	0.566610
S	-1.968353	1.513795	-0.728281
S	-1.825821	0.699978	2.582218
P	-2.056570	0.060216	0.783628
O	2.047115	0.861427	-2.496844
O	-1.004471	-1.074597	0.425664
O	-3.458352	-0.601028	0.397177
O	0.403326	2.280783	-3.109736
N	0.754319	1.678068	-0.904108
C	1.633443	0.793861	-0.292576
C	-0.383326	2.332306	-0.332100
C	2.441764	0.311680	-1.308089
C	0.989288	1.680915	-2.248952
C	1.815781	0.381195	1.009965
C	3.462011	-0.582498	-1.104268
C	2.837910	-0.531370	1.251551
C	3.637897	-0.993452	0.214289
C	-0.860176	-1.689765	-0.876113
C	-4.716521	-0.017435	0.812169
C	-1.416034	-3.090339	-0.864819
C	-5.279307	-0.757270	1.998909
H	-0.260517	2.408826	0.747393
H	-0.464536	3.343612	-0.726142
H	1.190023	0.733759	1.818254
H	4.081069	-0.943393	-1.913781
H	3.005887	-0.881634	2.260202
H	-1.337403	-1.079267	-1.645272
H	0.210505	-1.694361	-1.080024
H	-4.588878	1.043942	1.038253
H	-5.373927	-0.094215	-0.052220
H	-0.928888	-3.707835	-0.110517
H	-2.490837	-3.101236	-0.687013
H	-1.233706	-3.548649	-1.837299
H	-4.647632	-0.640814	2.879179
H	-6.264524	-0.353930	2.234403
H	-5.394665	-1.820467	1.787883

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	1.731502
S2	P4	2.099177
S2	C11	1.827356
S3	P4	1.922880
P4	O7	1.597367
P4	O6	1.588349
O5	C13	1.360885
O5	C12	1.367885
O6	C18	1.447023
O7	C19	1.447684
O8	C13	1.201725
N9	C11	1.431592
N9	C13	1.365219
N9	C10	1.388759
C10	C14	1.378461
C10	C12	1.384611
C11	H23	1.088395
C11	H22	1.089148
C12	C15	1.371861
C14	H24	1.081298
C14	C16	1.391361
C15	C17	1.392269
C15	H25	1.081106
C16	C17	1.389033
C16	H26	1.080869
C18	H27	1.091815
C18	C20	1.506889
C18	H28	1.089935
C19	H29	1.092670
C19	H30	1.088690
C19	C21	1.507460
C20	H32	1.089466
C20	H33	1.090417
C20	H31	1.089763
C21	H34	1.089702
C21	H36	1.090058
C21	H35	1.090318

Solvation input


CPCM Dielectric	-0.03239580Eh
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	-2420.15430214	Eh
Nuclear Repulsion	2453.34249908	Eh
Electronic Energy	-4873.49680122	Eh
One Electron Energy	-8211.70491110	Eh
Two Electron Energy	3338.20810988	Eh
Potential Energy	-4834.09497865	Eh
Kinetic Energy	2413.94067650	Eh
Virial Ratio	2.00257406
Dispersion correction	-0.021579590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.38276	26.55670	-0.82606
y	-7.19112	6.70690	-0.48421
z	2.88175	-2.54546	0.33629
μ [Debye]			2.57955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15430214	Eh
Final Single Point Energy	-2420.17588174
CPCM Dielectric	-0.0323958	Eh
Nuclear Repulsion	2453.34249908	Eh
Dispersion correction	-0.021579590	Eh

Report data

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