Phosalone_CONF441_water

Title:	Phosalone_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381266
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_CONF441_water
Cl	5.098121	-0.412393	-1.945225
S	-1.018184	-0.907205	1.869985
S	-3.152183	1.149277	0.204866
P	-2.149213	-0.483432	0.151946
O	1.244663	2.602994	-0.370234
O	-2.937315	-1.863678	0.017799
O	-1.149047	-0.546739	-1.086084
O	-0.492062	3.322479	0.868459
N	0.523846	1.261858	1.228718
C	1.605585	0.631401	0.630515
C	-0.318612	0.729428	2.259265
C	2.037034	1.491621	-0.365160
C	0.313708	2.469258	0.619465
C	2.255618	-0.562040	0.862649
C	3.106719	1.225846	-1.181888
C	3.339912	-0.867291	0.044263
C	3.746917	0.011455	-0.950116
C	-4.089180	-2.183284	0.830229
C	-0.364424	-1.722667	-1.402600
C	-5.366578	-1.935881	0.069860
C	0.548195	-1.386198	-2.552010
H	0.246576	0.575669	3.178882
H	-1.116834	1.438157	2.465420
H	1.953716	-1.247449	1.641035
H	3.425769	1.912481	-1.953766
H	3.869144	-1.797887	0.193477
H	-3.980026	-3.236037	1.085959
H	-4.069336	-1.612921	1.761775
H	0.211491	-2.023117	-0.524727
H	-1.034036	-2.540768	-1.669835
H	-5.378747	-2.480503	-0.874387
H	-6.207999	-2.286711	0.667668
H	-5.515327	-0.876298	-0.133925
H	1.220048	-0.563888	-2.307960
H	1.158364	-2.259385	-2.782875
H	-0.014345	-1.126547	-3.448750

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	1.730792
S2	C11	1.821952
S2	P4	2.100111
S3	P4	1.916895
P4	O7	1.592815
P4	O6	1.595048
O5	C13	1.365308
O5	C12	1.364928
O6	C18	1.445332
O7	C19	1.448662
O8	C13	1.199687
N9	C13	1.368635
N9	C10	1.387617
N9	C11	1.433612
C10	C12	1.384737
C10	C14	1.378670
C11	H23	1.087178
C11	H22	1.090309
C12	C15	1.371826
C14	C16	1.392346
C14	H24	1.080192
C15	C17	1.392235
C15	H25	1.081229
C16	C17	1.388034
C16	H26	1.080907
C18	C20	1.507022
C18	H28	1.092468
C18	H27	1.088853
C19	H29	1.092067
C19	H30	1.090451
C19	C21	1.505732
C20	H32	1.090158
C20	H31	1.090121
C20	H33	1.089206
C21	H34	1.089560
C21	H35	1.089982
C21	H36	1.089960

Solvation input


CPCM Dielectric	-0.03853574Eh
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	-2420.15391960	Eh
Nuclear Repulsion	2483.50635035	Eh
Electronic Energy	-4903.66026995	Eh
One Electron Energy	-8272.78169530	Eh
Two Electron Energy	3369.12142536	Eh
Potential Energy	-4834.11160284	Eh
Kinetic Energy	2413.95768324	Eh
Virial Ratio	2.00256684
Dispersion correction	-0.022641905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.16932	20.16175	0.99242
y	-16.24435	12.69722	-3.54713
z	0.07198	1.13155	1.20352
μ [Debye]			9.84942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1539196	Eh
Final Single Point Energy	-2420.1765615
CPCM Dielectric	-0.03853574	Eh
Nuclear Repulsion	2483.50635035	Eh
Dispersion correction	-0.022641905	Eh

Report data

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