Phosalone_CONF22_water

Title:	Phosalone_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381301
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_CONF22_water
Cl	5.424024	-1.478299	-0.213817
S	-0.881443	1.300807	1.715139
S	-2.786434	-1.345469	2.262736
P	-1.952364	-0.286191	0.894784
O	1.021602	0.175416	-2.295263
O	-0.823260	-0.987889	0.008922
O	-2.910874	0.328712	-0.230150
O	-0.944940	1.255617	-2.459022
N	0.486154	1.554561	-0.653922
C	1.694420	0.966420	-0.310416
C	-0.366725	2.271516	0.240804
C	2.010180	0.113853	-1.353400
C	0.062427	1.028834	-1.845617
C	2.527551	1.092092	0.779921
C	3.142913	-0.658821	-1.382069
C	3.686338	0.320300	0.785158
C	3.975384	-0.532116	-0.272073
C	-0.964729	-2.329784	-0.511636
C	-4.269829	0.732969	0.038854
C	-1.977060	-2.431432	-1.624641
C	-4.359259	1.973564	0.892757
H	0.158171	3.131182	0.657031
H	-1.236609	2.636955	-0.298357
H	2.307546	1.754416	1.605105
H	3.367576	-1.321891	-2.205457
H	4.363822	0.389480	1.624398
H	0.031923	-2.585362	-0.867074
H	-1.212698	-3.003257	0.311003
H	-4.700460	0.907174	-0.945378
H	-4.804562	-0.099292	0.499710
H	-1.773944	-1.716566	-2.421876
H	-1.919369	-3.433087	-2.051528
H	-2.997561	-2.285102	-1.271431
H	-3.790273	2.799606	0.466216
H	-5.403815	2.281104	0.948603
H	-4.014370	1.799018	1.911487

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	1.731246
S2	C11	1.838715
S2	P4	2.082887
S3	P4	1.920686
P4	O7	1.600726
P4	O6	1.597500
O5	C12	1.366815
O5	C13	1.360338
O6	C18	1.446263
O7	C19	1.443103
O8	C13	1.201035
N9	C10	1.387016
N9	C11	1.428972
N9	C13	1.369697
C10	C14	1.377946
C10	C12	1.383615
C11	H22	1.089856
C11	H23	1.086710
C12	C15	1.371470
C14	C16	1.392292
C14	H24	1.080742
C15	H25	1.080788
C15	C17	1.393253
C16	H26	1.080784
C16	C17	1.388488
C18	H28	1.091691
C18	C20	1.507954
C18	H27	1.088564
C19	H29	1.088349
C19	C21	1.508716
C19	H30	1.091323
C20	H32	1.090355
C20	H33	1.089767
C20	H31	1.089896
C21	H34	1.089967
C21	H36	1.089599
C21	H35	1.090320

Solvation input


CPCM Dielectric	-0.03484616Eh
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	-2420.15461339	Eh
Nuclear Repulsion	2499.89044548	Eh
Electronic Energy	-4920.04505887	Eh
One Electron Energy	-8306.05505586	Eh
Two Electron Energy	3386.00999699	Eh
Potential Energy	-4834.11756338	Eh
Kinetic Energy	2413.96294999	Eh
Virial Ratio	2.00256494
Dispersion correction	-0.022840312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.85645	26.19519	0.33875
y	3.33242	-2.05169	1.28074
z	-2.68244	2.72080	0.03836
μ [Debye]			3.36873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15461339	Eh
Final Single Point Energy	-2420.1774537
CPCM Dielectric	-0.03484616	Eh
Nuclear Repulsion	2499.89044548	Eh
Dispersion correction	-0.022840312	Eh

Report data

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