Phosalone_CONF167_water

Title:	Phosalone_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381312
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_CONF167_water
Cl	4.622729	-2.330083	0.454342
S	-1.932678	1.964560	-0.534095
S	-1.449862	0.164919	2.340365
P	-1.928405	0.136993	0.474738
O	1.788784	0.821975	-2.456931
O	-1.020171	-0.758978	-0.484813
O	-3.403569	-0.361338	0.112386
O	0.268754	2.406103	-2.974160
N	0.784615	1.859753	-0.785875
C	1.630354	0.913163	-0.221505
C	-0.263121	2.589346	-0.135395
C	2.251217	0.284950	-1.287275
C	0.869884	1.776773	-2.146454
C	1.935901	0.565747	1.076216
C	3.177169	-0.716453	-1.141253
C	2.869375	-0.449484	1.261477
C	3.468019	-1.070544	0.173531
C	-0.418864	-1.996634	-0.040530
C	-4.548226	0.000784	0.919760
C	-1.436096	-3.093955	0.152196
C	-4.955357	-1.145399	1.807969
H	-0.101797	2.575604	0.940334
H	-0.261961	3.628913	-0.458569
H	1.470957	1.044180	1.925632
H	3.645626	-1.194884	-1.989935
H	3.127218	-0.752139	2.266604
H	0.288525	-2.252413	-0.826970
H	0.144163	-1.814198	0.876241
H	-4.333172	0.893969	1.509394
H	-5.336684	0.254028	0.213289
H	-0.910495	-4.023711	0.370984
H	-2.106167	-2.891852	0.988471
H	-2.032935	-3.251252	-0.745877
H	-5.175797	-2.040867	1.227970
H	-4.182051	-1.379907	2.538142
H	-5.859159	-0.869173	2.351536

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	1.731661
S2	P4	2.087526
S2	C11	1.826675
S3	P4	1.926226
P4	O6	1.596368
P4	O7	1.598669
O5	C12	1.367602
O5	C13	1.361034
O6	C18	1.445943
O7	C19	1.446798
O8	C13	1.201046
N9	C10	1.389180
N9	C13	1.365771
N9	C11	1.432892
C10	C12	1.384192
C10	C14	1.377729
C11	H23	1.088642
C11	H22	1.087845
C12	C15	1.371684
C14	H24	1.080083
C14	C16	1.391542
C15	C17	1.392347
C15	H25	1.081022
C16	H26	1.080909
C16	C17	1.388422
C18	C20	1.508648
C18	H27	1.088260
C18	H28	1.091216
C19	H29	1.091648
C19	H30	1.088531
C19	C21	1.506123
C20	H32	1.090503
C20	H31	1.090216
C20	H33	1.089722
C21	H35	1.089105
C21	H36	1.090240
C21	H34	1.089429

Solvation input


CPCM Dielectric	-0.03247689Eh
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	-2420.15332340	Eh
Nuclear Repulsion	2493.90305709	Eh
Electronic Energy	-4914.05638050	Eh
One Electron Energy	-8293.46658272	Eh
Two Electron Energy	3379.41020223	Eh
Potential Energy	-4834.12996591	Eh
Kinetic Energy	2413.97664251	Eh
Virial Ratio	2.00255872
Dispersion correction	-0.022881578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.76776	24.38716	-0.38060
y	-8.64452	8.12712	-0.51740
z	9.28151	-7.49013	1.79138
μ [Debye]			4.83716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1533234	Eh
Final Single Point Energy	-2420.17620498
CPCM Dielectric	-0.03247689	Eh
Nuclear Repulsion	2493.90305709	Eh
Dispersion correction	-0.022881578	Eh

Report data

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