Phosalone_CONF483_water

Title:	Phosalone_CONF483_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381253
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_CONF483_water
Cl	4.995837	-0.403200	-1.901900
S	-2.217654	0.654560	1.341774
S	-3.875787	-0.879735	-1.025927
P	-2.154456	-0.782018	-0.172319
O	1.682272	2.689412	0.527684
O	-1.555532	-2.112171	0.471709
O	-0.883593	-0.431377	-1.072134
O	-0.087040	3.297475	1.790062
N	0.498216	1.082341	1.469123
C	1.493299	0.462665	0.726720
C	-0.591988	0.470883	2.164978
C	2.224767	1.489857	0.155375
C	0.607091	2.434436	1.323161
C	1.834879	-0.854148	0.506290
C	3.311646	1.283952	-0.656425
C	2.930658	-1.099394	-0.315024
C	3.643060	-0.049189	-0.880457
C	-2.386274	-3.148701	1.038670
C	-0.878983	0.735176	-1.921859
C	-3.021876	-2.748790	2.346552
C	-1.085741	0.334745	-3.360380
H	-0.369524	-0.579416	2.333372
H	-0.719443	0.938210	3.140660
H	1.281705	-1.674251	0.941697
H	3.867174	2.102194	-1.092746
H	3.224036	-2.120675	-0.513578
H	-3.141966	-3.441597	0.307722
H	-1.710178	-3.989854	1.178378
H	-1.639637	1.450844	-1.600610
H	0.093698	1.205129	-1.778424
H	-3.521676	-3.620586	2.769751
H	-2.278817	-2.407871	3.068055
H	-3.772147	-1.968714	2.220353
H	-2.066787	-0.114515	-3.513152
H	-1.017332	1.220659	-3.992010
H	-0.322373	-0.370267	-3.689891

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	1.731668
S2	C11	1.831445
S2	P4	2.088116
S3	P4	1.923844
P4	O7	1.596154
P4	O6	1.594613
O5	C13	1.361547
O5	C12	1.368155
O6	C18	1.444289
O7	C19	1.443225
O8	C13	1.201936
N9	C11	1.430608
N9	C10	1.387570
N9	C13	1.364302
C10	C12	1.384415
C10	C14	1.378137
C11	H22	1.086727
C11	H23	1.089309
C12	C15	1.372123
C14	C16	1.391199
C14	H24	1.080810
C15	H25	1.080975
C15	C17	1.391866
C16	C17	1.389303
C16	H26	1.080976
C18	H28	1.088192
C18	H27	1.091395
C18	C20	1.508136
C19	H29	1.092692
C19	C21	1.507460
C19	H30	1.089742
C20	H32	1.090380
C20	H33	1.089657
C20	H31	1.090379
C21	H35	1.090174
C21	H34	1.089782
C21	H36	1.090115

Solvation input


CPCM Dielectric	-0.03736193Eh
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	-2420.15548573	Eh
Nuclear Repulsion	2473.04773882	Eh
Electronic Energy	-4893.20322455	Eh
One Electron Energy	-8250.83557828	Eh
Two Electron Energy	3357.63235373	Eh
Potential Energy	-4834.10380169	Eh
Kinetic Energy	2413.94831596	Eh
Virial Ratio	2.00257138
Dispersion correction	-0.022405010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.74598	16.94765	1.20167
y	-11.32988	9.11962	-2.21026
z	2.56498	-1.56672	0.99826
μ [Debye]			6.87966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15548573	Eh
Final Single Point Energy	-2420.17789074
CPCM Dielectric	-0.03736193	Eh
Nuclear Repulsion	2473.04773882	Eh
Dispersion correction	-0.022405010	Eh

Report data

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