Phosalone_CONF467_water

Title:	Phosalone_CONF467_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381258
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_CONF467_water
Cl	5.005045	-0.487237	-1.651555
S	-2.274736	0.704760	1.263163
S	-3.738429	-0.992781	-1.104223
P	-2.060527	-0.783327	-0.187315
O	1.577707	2.746259	0.407243
O	-1.442928	-2.047432	0.568108
O	-0.772548	-0.435752	-1.058106
O	-0.231945	3.429302	1.570692
N	0.420023	1.211495	1.491470
C	1.443059	0.547356	0.829895
C	-0.692714	0.641018	2.185168
C	2.153721	1.529973	0.162824
C	0.495003	2.544160	1.207560
C	1.830160	-0.773403	0.761762
C	3.256243	1.271361	-0.612038
C	2.942808	-1.071888	-0.017403
C	3.630215	-0.067141	-0.686685
C	-2.257744	-2.838580	1.462556
C	-0.831457	0.255941	-2.321546
C	-2.636375	-4.141470	0.807060
C	-1.217461	1.707845	-2.192457
H	-0.456919	-0.379277	2.475985
H	-0.886836	1.202924	3.098105
H	1.298296	-1.558151	1.280339
H	3.793669	2.054379	-1.128105
H	3.269166	-2.098884	-0.100205
H	-1.650597	-3.001728	2.351760
H	-3.146429	-2.281106	1.767646
H	0.174124	0.158250	-2.726830
H	-1.516571	-0.273012	-2.985986
H	-3.265546	-3.979556	-0.067692
H	-1.754885	-4.706787	0.504972
H	-3.196547	-4.749716	1.517618
H	-1.152189	2.169658	-3.178189
H	-2.240420	1.833704	-1.838134
H	-0.545882	2.251059	-1.528568

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	1.731361
S2	C11	1.832198
S2	P4	2.089061
S3	P4	1.923524
P4	O7	1.593102
P4	O6	1.596889
O5	C13	1.361470
O5	C12	1.367803
O6	C18	1.445641
O7	C19	1.441593
O8	C13	1.201580
N9	C11	1.429981
N9	C10	1.387575
N9	C13	1.364633
C10	C12	1.384038
C10	C14	1.378003
C11	H22	1.086819
C11	H23	1.089438
C12	C15	1.372168
C14	C16	1.390747
C14	H24	1.080570
C15	H25	1.080865
C15	C17	1.391767
C16	C17	1.389238
C16	H26	1.080781
C18	C20	1.506837
C18	H27	1.089003
C18	H28	1.092528
C19	C21	1.507875
C19	H30	1.091170
C19	H29	1.088573
C20	H33	1.090252
C20	H32	1.089892
C20	H31	1.089616
C21	H35	1.089876
C21	H34	1.090504
C21	H36	1.089426

Solvation input


CPCM Dielectric	-0.03753996Eh
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	-2420.15532711	Eh
Nuclear Repulsion	2483.92017238	Eh
Electronic Energy	-4904.07549949	Eh
One Electron Energy	-8272.83468122	Eh
Two Electron Energy	3368.75918173	Eh
Potential Energy	-4834.11445114	Eh
Kinetic Energy	2413.95912403	Eh
Virial Ratio	2.00256682
Dispersion correction	-0.022794640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.25861	16.46947	1.21086
y	-11.33642	9.22153	-2.11490
z	1.76021	-0.61738	1.14283
μ [Debye]			6.84165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15532711	Eh
Final Single Point Energy	-2420.17812175
CPCM Dielectric	-0.03753996	Eh
Nuclear Repulsion	2483.92017238	Eh
Dispersion correction	-0.022794640	Eh

Report data

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