Phosalone_CONF137_water

Title:	Phosalone_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381322
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_CONF137_water
Cl	4.882198	-2.087956	-1.113006
S	-0.750639	0.912130	2.210919
S	-3.048712	-1.436508	2.104690
P	-2.062838	-0.186325	1.028230
O	0.819656	0.890445	-2.133426
O	-1.216623	-0.819235	-0.177155
O	-2.860100	0.963787	0.269580
O	-0.916063	2.273756	-1.763171
N	0.568854	1.666013	-0.082005
C	1.663378	0.814740	-0.060118
C	-0.095192	2.193315	1.066447
C	1.800697	0.345338	-1.354181
C	0.039164	1.677727	-1.344721
C	2.525215	0.410504	0.936533
C	2.769090	-0.547336	-1.735316
C	3.521690	-0.495551	0.584003
C	3.630751	-0.958237	-0.721302
C	-0.429300	-2.019477	-0.017999
C	-3.842305	0.653547	-0.747878
C	-0.298689	-2.690217	-1.360033
C	-4.575817	1.922955	-1.089308
H	0.602464	2.764915	1.678546
H	-0.890312	2.863702	0.751912
H	2.444953	0.767597	1.953507
H	2.851599	-0.909661	-2.750116
H	4.214314	-0.839463	1.339145
H	0.545796	-1.743463	0.388573
H	-0.917401	-2.684663	0.697619
H	-3.333893	0.245704	-1.622494
H	-4.528550	-0.104722	-0.364287
H	0.162924	-2.036700	-2.100403
H	0.334581	-3.571356	-1.252823
H	-1.268497	-3.016511	-1.737094
H	-5.108059	2.323816	-0.226645
H	-3.898059	2.686593	-1.470567
H	-5.308868	1.708644	-1.866509

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	1.730843
S2	C11	1.838712
S2	P4	2.080198
S3	P4	1.921893
P4	O6	1.603000
P4	O7	1.591834
O5	C12	1.366311
O5	C13	1.360528
O6	C18	1.444226
O7	C19	1.447825
O8	C13	1.201170
N9	C11	1.427567
N9	C10	1.386769
N9	C13	1.369365
C10	C14	1.378217
C10	C12	1.383399
C11	H22	1.090007
C11	H23	1.086539
C12	C15	1.371100
C14	C16	1.392184
C14	H24	1.080830
C15	H25	1.080697
C15	C17	1.392668
C16	C17	1.389170
C16	H26	1.080853
C18	H28	1.092165
C18	C20	1.505990
C18	H27	1.091923
C19	C21	1.505328
C19	H29	1.090767
C19	H30	1.092267
C20	H33	1.090491
C20	H31	1.090100
C20	H32	1.090381
C21	H34	1.090027
C21	H35	1.089889
C21	H36	1.089649

Solvation input


CPCM Dielectric	-0.03372294Eh
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	-2420.15742736	Eh
Nuclear Repulsion	2508.89162342	Eh
Electronic Energy	-4929.04905078	Eh
One Electron Energy	-8323.26026397	Eh
Two Electron Energy	3394.21121319	Eh
Potential Energy	-4834.10591403	Eh
Kinetic Energy	2413.94848667	Eh
Virial Ratio	2.00257211
Dispersion correction	-0.023724319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72148	19.37666	1.65518
y	1.79156	-1.42972	0.36185
z	-5.52073	5.48534	-0.03539
μ [Debye]			4.30743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15742736	Eh
Final Single Point Energy	-2420.18115168
CPCM Dielectric	-0.03372294	Eh
Nuclear Repulsion	2508.89162342	Eh
Dispersion correction	-0.023724319	Eh

Report data

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