Phosalone_CONF246_water

Title:	Phosalone_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381295
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_CONF246_water
Cl	5.355108	1.291746	-2.523055
S	-0.417286	-1.975858	0.620552
S	-3.171923	-0.583470	2.083834
P	-2.228960	-0.952514	0.446868
O	1.328704	2.278739	0.518565
O	-2.959606	-1.894989	-0.616511
O	-1.794990	0.299960	-0.443013
O	-0.356439	1.903435	1.962721
N	1.077948	0.216518	1.261763
C	2.140469	0.197572	0.370370
C	0.459715	-0.935723	1.841262
C	2.282733	1.500495	-0.073742
C	0.567497	1.483470	1.320883
C	2.985446	-0.797628	-0.070633
C	3.250397	1.894890	-0.961396
C	3.978003	-0.432720	-0.976371
C	4.100234	0.883137	-1.402559
C	-3.983335	-2.848071	-0.252566
C	-2.689906	1.417380	-0.655302
C	-5.356208	-2.254081	-0.435110
C	-2.002324	2.387375	-1.579332
H	1.221214	-1.578508	2.281204
H	-0.220574	-0.631945	2.635157
H	2.900445	-1.821696	0.265095
H	3.345351	2.918861	-1.293884
H	4.660142	-1.186107	-1.344027
H	-3.830652	-3.700403	-0.912512
H	-3.834357	-3.189208	0.773240
H	-3.623438	1.056572	-1.091527
H	-2.917715	1.880395	0.305932
H	-6.105450	-3.016359	-0.220653
H	-5.523699	-1.417509	0.242486
H	-5.510088	-1.912613	-1.458607
H	-2.656558	3.243260	-1.744728
H	-1.071155	2.757987	-1.151347
H	-1.788460	1.937349	-2.548488

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	1.731237
S2	C11	1.827880
S2	P4	2.087956
S3	P4	1.924846
P4	O6	1.597773
P4	O7	1.596530
O5	C12	1.366259
O5	C13	1.362205
O6	C18	1.445283
O7	C19	1.447262
O8	C13	1.200827
N9	C13	1.367195
N9	C10	1.387044
N9	C11	1.430276
C10	C14	1.378003
C10	C12	1.383865
C11	H22	1.089313
C11	H23	1.088735
C12	C15	1.371076
C14	C16	1.392368
C14	H24	1.081043
C15	C17	1.393015
C15	H25	1.080778
C16	H26	1.080776
C16	C17	1.388545
C18	H28	1.091259
C18	H27	1.088720
C18	C20	1.506959
C19	H29	1.091768
C19	H30	1.090986
C19	C21	1.505819
C20	H33	1.089874
C20	H32	1.089515
C20	H31	1.090148
C21	H36	1.089736
C21	H34	1.089916
C21	H35	1.089771

Solvation input


CPCM Dielectric	-0.03468453Eh
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	-2420.15558339	Eh
Nuclear Repulsion	2419.22248137	Eh
Electronic Energy	-4839.37806477	Eh
One Electron Energy	-8145.01442041	Eh
Two Electron Energy	3305.63635564	Eh
Potential Energy	-4834.10820175	Eh
Kinetic Energy	2413.95261836	Eh
Virial Ratio	2.00256963
Dispersion correction	-0.020155745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.68420	29.14803	0.46383
y	-5.26817	3.57603	-1.69215
z	-2.37667	1.43392	-0.94275
μ [Debye]			5.06276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15558339	Eh
Final Single Point Energy	-2420.17573914
CPCM Dielectric	-0.03468453	Eh
Nuclear Repulsion	2419.22248137	Eh
Dispersion correction	-0.020155745	Eh

Report data

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