Phosalone_CONF3_water

Title:	Phosalone_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381284
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_CONF3_water
Cl	4.833757	-1.886917	-1.518703
S	-0.811946	0.306952	2.367589
S	-3.280514	-1.665124	1.378348
P	-2.132342	-0.218754	0.842202
O	0.958652	1.489506	-1.688053
O	-1.232437	-0.477861	-0.462563
O	-2.807436	1.187054	0.510361
O	-0.685459	2.837026	-0.950475
N	0.692603	1.654807	0.498546
C	1.735332	0.765919	0.284957
C	0.001080	1.833017	1.735001
C	1.880128	0.676999	-1.087980
C	0.209321	2.071842	-0.713242
C	2.557981	0.056789	1.133238
C	2.813727	-0.120868	-1.698253
C	3.521219	-0.760068	0.547328
C	3.632670	-0.844785	-0.834528
C	-0.895176	-1.801891	-0.931439
C	-4.015424	1.297655	-0.278660
C	0.084663	-2.520610	-0.039353
C	-3.797484	1.024002	-1.745563
H	0.702551	2.103848	2.523531
H	-0.722581	2.637370	1.637357
H	2.469247	0.114094	2.209099
H	2.904351	-0.183189	-2.773544
H	4.181939	-1.336336	1.179377
H	-1.813416	-2.379536	-1.047142
H	-0.471637	-1.640214	-1.921022
H	-4.772288	0.630638	0.138551
H	-4.346638	2.322009	-0.120340
H	0.320543	-3.483869	-0.492984
H	1.016528	-1.970020	0.073410
H	-0.327693	-2.716056	0.950239
H	-3.565541	-0.021762	-1.945163
H	-4.719252	1.260808	-2.277746
H	-3.004784	1.646413	-2.158803

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	1.731111
S2	C11	1.841210
S2	P4	2.084854
S3	P4	1.922950
P4	O6	1.606044
P4	O7	1.594417
O5	C13	1.360466
O5	C12	1.367250
O6	C18	1.444522
O7	C19	1.447074
O8	C13	1.201007
N9	C11	1.427860
N9	C10	1.386732
N9	C13	1.369639
C10	C12	1.383412
C10	C14	1.378114
C11	H22	1.089583
C11	H23	1.086372
C12	C15	1.371361
C14	H24	1.081034
C14	C16	1.392255
C15	C17	1.393106
C15	H25	1.080901
C16	H26	1.080797
C16	C17	1.388929
C18	H28	1.088485
C18	H27	1.090975
C18	C20	1.507468
C19	H29	1.091705
C19	H30	1.088149
C19	C21	1.508041
C20	H32	1.088227
C20	H31	1.090545
C20	H33	1.089738
C21	H36	1.089282
C21	H35	1.090391
C21	H34	1.089615

Solvation input


CPCM Dielectric	-0.03360449Eh
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	-2420.15365778	Eh
Nuclear Repulsion	2530.21640265	Eh
Electronic Energy	-4950.37006043	Eh
One Electron Energy	-8366.35554277	Eh
Two Electron Energy	3415.98548234	Eh
Potential Energy	-4834.10683952	Eh
Kinetic Energy	2413.95318174	Eh
Virial Ratio	2.00256860
Dispersion correction	-0.024559497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.04679	17.42345	1.37666
y	-0.09571	0.18174	0.08602
z	-2.96396	3.19954	0.23558
μ [Debye]			3.55678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15365778	Eh
Final Single Point Energy	-2420.17821728
CPCM Dielectric	-0.03360449	Eh
Nuclear Repulsion	2530.21640265	Eh
Dispersion correction	-0.024559497	Eh

Report data

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