Phosalone_CONF182_water

Title:	Phosalone_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381306
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_CONF182_water
Cl	4.827971	0.245932	2.275900
S	-2.069370	0.516467	-1.090579
S	-1.070683	-2.731055	-1.407624
P	-1.822774	-1.393419	-0.246333
O	1.492557	3.095227	-0.407045
O	-3.306419	-1.625567	0.298229
O	-0.986569	-1.241132	1.096817
O	-0.270503	3.569980	-1.731192
N	0.494040	1.405895	-1.420494
C	1.481952	0.861801	-0.611212
C	-0.554665	0.708693	-2.096278
C	2.097776	1.939064	0.002399
C	0.477222	2.761530	-1.250579
C	1.900044	-0.426963	-0.362134
C	3.133591	1.811453	0.892171
C	2.945428	-0.593753	0.540942
C	3.538290	0.503996	1.150146
C	-4.389083	-2.040647	-0.565160
C	-1.369031	-0.354849	2.176797
C	-5.327587	-2.908593	0.229159
C	-0.137400	0.318331	2.722012
H	-0.851270	1.269732	-2.979952
H	-0.203668	-0.267526	-2.428168
H	1.440018	-1.284931	-0.832718
H	3.596205	2.666611	1.364597
H	3.292940	-1.591855	0.767068
H	-4.892231	-1.146758	-0.935799
H	-3.989459	-2.587231	-1.421735
H	-2.086075	0.391469	1.828787
H	-1.859704	-0.963134	2.936440
H	-4.831658	-3.813113	0.580464
H	-5.740303	-2.377458	1.086530
H	-6.158378	-3.208183	-0.409531
H	0.319044	0.978048	1.984707
H	-0.421746	0.926438	3.581059
H	0.605450	-0.405242	3.057479

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	1.731241
S2	C11	1.828309
S2	P4	2.102671
S3	P4	1.924450
P4	O7	1.589491
P4	O6	1.597386
O5	C12	1.367716
O5	C13	1.361546
O6	C18	1.445646
O7	C19	1.448493
O8	C13	1.201529
N9	C10	1.388145
N9	C13	1.366346
N9	C11	1.429180
C10	C12	1.384288
C10	C14	1.377590
C11	H22	1.087943
C11	H23	1.089199
C12	C15	1.371456
C14	C16	1.391471
C14	H24	1.081287
C15	C17	1.392758
C15	H25	1.080969
C16	C17	1.388405
C16	H26	1.080789
C18	H28	1.091867
C18	C20	1.505013
C18	H27	1.090674
C19	H29	1.091904
C19	H30	1.089875
C19	C21	1.505771
C20	H31	1.089733
C20	H32	1.089736
C20	H33	1.089905
C21	H36	1.089918
C21	H34	1.089581
C21	H35	1.090233

Solvation input


CPCM Dielectric	-0.03096162Eh
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	-2420.15629943	Eh
Nuclear Repulsion	2443.50508100	Eh
Electronic Energy	-4863.66138044	Eh
One Electron Energy	-8192.09947551	Eh
Two Electron Energy	3328.43809507	Eh
Potential Energy	-4834.10259212	Eh
Kinetic Energy	2413.94629269	Eh
Virial Ratio	2.00257255
Dispersion correction	-0.021619208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.09171	24.08916	-1.00255
y	-9.48777	8.68853	-0.79924
z	4.78318	-4.14610	0.63707
μ [Debye]			3.63909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15629943	Eh
Final Single Point Energy	-2420.17791864
CPCM Dielectric	-0.03096162	Eh
Nuclear Repulsion	2443.505081	Eh
Dispersion correction	-0.021619208	Eh

Report data

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